Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_dmso.com Output=isavuconazole_2113413_wB97XD_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-126513.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= 126515. 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 30-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=dmso) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=21,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=21,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64844 5.27565 7.26757 F -1.12825 8.03447 3.88231 F 3.87381 9.70913 3.9165 O 3.11365 5.65071 4.84822 H 3.31835 5.41658 3.91801 N 5.30958 7.41393 0.94252 N 4.44893 5.99874 2.47175 N 4.99195 7.08002 3.08212 N 2.039 7.51339 8.4637 N -0.44759 9.38124 15.41821 C 4.66329 6.25166 1.1926 C 5.49295 7.90882 2.15158 C 4.94067 7.19868 4.52822 C 3.53186 6.95064 5.03638 C 2.42138 8.03862 4.92148 C 1.0577 7.56622 4.56662 C 0.10426 8.44528 4.20718 C 0.34477 9.8665 4.40636 C 1.63098 10.24806 4.3452 C 2.6583 9.40886 4.42677 C 3.0621 7.57352 6.28736 C 2.28594 6.89628 7.346 C 1.0054 5.48924 8.84396 C 1.31299 6.72934 9.33066 C 0.93625 7.27998 10.64676 C 0.3899 6.47171 11.65035 C 0.03063 7.00738 12.87678 C 0.21924 8.37175 13.12206 C 0.77152 9.18722 12.12903 C 1.1259 8.64221 10.90467 C -0.14962 8.93082 14.39237 H 4.34064 5.57051 0.41825 H 5.96575 8.84849 2.39681 H 0.83546 6.50806 4.6175 H -0.46862 10.48537 4.78072 H 3.69001 8.35522 6.70442 H 0.43454 4.70223 9.31578 H 0.25238 5.40819 11.48286 H -0.39073 6.37427 13.65027 H 0.91889 10.24458 12.32169 H 1.55529 9.26755 10.13039 H 5.30629 8.1869 4.79783 H 5.59085 6.43799 4.97119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7433 estimate D2E/DX2 ! ! R2 R(1,23) 1.7158 estimate D2E/DX2 ! ! R3 R(2,17) 1.3392 estimate D2E/DX2 ! ! R4 R(3,20) 1.352 estimate D2E/DX2 ! ! R5 R(4,5) 0.9808 estimate D2E/DX2 ! ! R6 R(4,14) 1.3785 estimate D2E/DX2 ! ! R7 R(6,11) 1.3532 estimate D2E/DX2 ! ! R8 R(6,12) 1.3192 estimate D2E/DX2 ! ! R9 R(7,8) 1.3552 estimate D2E/DX2 ! ! R10 R(7,11) 1.3214 estimate D2E/DX2 ! ! R11 R(8,12) 1.3431 estimate D2E/DX2 ! ! R12 R(8,13) 1.4519 estimate D2E/DX2 ! ! R13 R(9,22) 1.3004 estimate D2E/DX2 ! ! R14 R(9,24) 1.376 estimate D2E/DX2 ! ! R15 R(10,31) 1.1593 estimate D2E/DX2 ! ! R16 R(11,32) 1.0806 estimate D2E/DX2 ! ! R17 R(12,33) 1.0801 estimate D2E/DX2 ! ! R18 R(13,14) 1.5181 estimate D2E/DX2 ! ! R19 R(13,42) 1.0876 estimate D2E/DX2 ! ! R20 R(13,43) 1.0944 estimate D2E/DX2 ! ! R21 R(14,15) 1.5589 estimate D2E/DX2 ! ! R22 R(14,21) 1.4743 estimate D2E/DX2 ! ! R23 R(15,16) 1.4862 estimate D2E/DX2 ! ! R24 R(15,20) 1.476 estimate D2E/DX2 ! ! R25 R(15,21) 1.5788 estimate D2E/DX2 ! ! R26 R(16,17) 1.3457 estimate D2E/DX2 ! ! R27 R(16,34) 1.0824 estimate D2E/DX2 ! ! R28 R(17,18) 1.4551 estimate D2E/DX2 ! ! R29 R(18,19) 1.343 estimate D2E/DX2 ! ! R30 R(18,35) 1.0885 estimate D2E/DX2 ! ! R31 R(19,20) 1.329 estimate D2E/DX2 ! ! R32 R(21,22) 1.4771 estimate D2E/DX2 ! ! R33 R(21,36) 1.0859 estimate D2E/DX2 ! ! R34 R(23,24) 1.3672 estimate D2E/DX2 ! ! R35 R(23,37) 1.0807 estimate D2E/DX2 ! ! R36 R(24,25) 1.4756 estimate D2E/DX2 ! ! R37 R(25,26) 1.3996 estimate D2E/DX2 ! ! R38 R(25,30) 1.3993 estimate D2E/DX2 ! ! R39 R(26,27) 1.3857 estimate D2E/DX2 ! ! R40 R(26,38) 1.0854 estimate D2E/DX2 ! ! R41 R(27,28) 1.399 estimate D2E/DX2 ! ! R42 R(27,39) 1.0847 estimate D2E/DX2 ! ! R43 R(28,29) 1.3986 estimate D2E/DX2 ! ! R44 R(28,31) 1.4361 estimate D2E/DX2 ! ! R45 R(29,30) 1.3862 estimate D2E/DX2 ! ! R46 R(29,40) 1.0848 estimate D2E/DX2 ! ! R47 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8537 estimate D2E/DX2 ! ! A2 A(5,4,14) 106.9329 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6634 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.6078 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2554 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.9776 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.7557 estimate D2E/DX2 ! ! A8 A(22,9,24) 111.7966 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.883 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.4762 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6408 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5878 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5329 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8767 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.6611 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0168 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.9884 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.176 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5954 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3597 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.9511 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5938 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.6818 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.4926 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7106 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.7058 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.9381 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2448 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.034 estimate D2E/DX2 ! ! A30 A(20,15,21) 119.89 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4139 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.2022 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.3753 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.096 estimate D2E/DX2 ! ! A35 A(2,17,18) 119.0087 estimate D2E/DX2 ! ! A36 A(16,17,18) 118.9689 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.4391 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.613 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.7366 estimate D2E/DX2 ! ! A40 A(18,19,20) 123.9249 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.4892 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.1091 estimate D2E/DX2 ! ! A43 A(15,20,19) 118.8626 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.5814 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4723 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.8117 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.7851 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.0158 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.2296 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8845 estimate D2E/DX2 ! ! A51 A(9,22,21) 119.8816 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.8324 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.5586 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.6057 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.282 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9492 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.7657 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.5815 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5427 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.8758 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8365 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.3092 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8498 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.8161 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.4105 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.7724 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.8265 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0077 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.1654 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.9212 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.7258 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.353 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7219 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.9237 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.3544 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9515 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0069 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.6299 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.8757 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6804 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.7175 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -48.3252 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 97.9643 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 168.0665 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.4933 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5444 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.4943 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.9289 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.0442 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 178.9515 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2849 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.752 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.3589 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 179.0891 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.1093 estimate D2E/DX2 ! ! D19 D(13,8,12,33) 0.3388 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -49.3726 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -172.5234 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 68.7541 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 129.2655 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 6.1146 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -112.6078 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.3923 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.6876 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.1548 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.5676 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 66.7648 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -77.2907 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -152.0669 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -172.527 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 43.4175 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -31.3587 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.2081 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 163.7363 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 88.9601 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.5583 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -148.3962 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.6191 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -5.2189 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.2698 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3598 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.2767 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.8134 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -167.7249 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 13.3409 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -17.7144 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.3514 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 128.1104 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -50.8238 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 6.8871 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 178.6471 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.551 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 31.209 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 73.9546 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -114.2854 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -11.6281 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1458 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 131.2239 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -3.2938 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8732 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.2509 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -1.2052 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.6707 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.5663 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.4063 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.3228 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.7045 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -15.9969 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 151.1998 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 156.5165 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.9312 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -5.8665 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 173.3403 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 70.1617 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -110.6315 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -155.4103 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 23.7965 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.6266 estimate D2E/DX2 ! ! D82 D(1,23,24,25) 179.9852 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -178.71 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.6486 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -169.629 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 10.4193 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 11.0391 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -168.9126 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.427 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 1.3541 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.525 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -178.6939 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.5233 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.4634 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.4297 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.5836 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.2575 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.8995 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 178.9726 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.6694 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.1118 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.8996 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.5324 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.2553 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.2055 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.8777 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9929 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0902 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0689 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9446 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8475 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.1391 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= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648439 5.275653 7.267575 2 9 0 -1.128248 8.034472 3.882313 3 9 0 3.873805 9.709127 3.916495 4 8 0 3.113651 5.650709 4.848216 5 1 0 3.318346 5.416583 3.918009 6 7 0 5.309582 7.413932 0.942519 7 7 0 4.448934 5.998743 2.471750 8 7 0 4.991946 7.080018 3.082120 9 7 0 2.039003 7.513391 8.463702 10 7 0 -0.447594 9.381235 15.418211 11 6 0 4.663291 6.251659 1.192598 12 6 0 5.492953 7.908821 2.151578 13 6 0 4.940666 7.198682 4.528217 14 6 0 3.531856 6.950642 5.036380 15 6 0 2.421376 8.038615 4.921475 16 6 0 1.057698 7.566222 4.566619 17 6 0 0.104255 8.445280 4.207175 18 6 0 0.344765 9.866499 4.406355 19 6 0 1.630981 10.248060 4.345197 20 6 0 2.658298 9.408858 4.426767 21 6 0 3.062104 7.573515 6.287361 22 6 0 2.285937 6.896278 7.346001 23 6 0 1.005395 5.489242 8.843959 24 6 0 1.312987 6.729335 9.330662 25 6 0 0.936251 7.279977 10.646759 26 6 0 0.389896 6.471710 11.650349 27 6 0 0.030631 7.007383 12.876782 28 6 0 0.219243 8.371752 13.122059 29 6 0 0.771515 9.187221 12.129032 30 6 0 1.125899 8.642207 10.904673 31 6 0 -0.149623 8.930819 14.392373 32 1 0 4.340642 5.570512 0.418253 33 1 0 5.965754 8.848488 2.396814 34 1 0 0.835463 6.508062 4.617503 35 1 0 -0.468623 10.485370 4.780718 36 1 0 3.690005 8.355222 6.704416 37 1 0 0.434540 4.702231 9.315775 38 1 0 0.252378 5.408188 11.482863 39 1 0 -0.390726 6.374269 13.650269 40 1 0 0.918890 10.244578 12.321687 41 1 0 1.555292 9.267551 10.130394 42 1 0 5.306294 8.186898 4.797834 43 1 0 5.590852 6.437988 4.971193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175043 0.000000 3 F 5.986458 5.275052 0.000000 4 O 2.853211 4.960746 4.232812 0.000000 5 H 3.745403 5.160118 4.328334 0.980816 0.000000 6 N 7.614627 7.104443 4.021680 4.815136 4.099752 7 N 5.600497 6.102363 4.023060 2.748035 1.925826 8 N 5.652681 6.245644 2.976346 2.947883 2.503330 9 N 2.567242 5.593937 5.372601 4.206684 5.166880 10 N 9.363868 11.634174 12.291114 11.761126 12.734026 11 C 6.851807 6.629850 4.471799 4.015728 3.151840 12 C 6.920064 6.844818 2.996277 4.246411 3.749726 13 C 4.694772 6.160150 2.795484 2.415906 2.485991 14 C 3.366167 4.921700 2.996717 1.378451 1.910413 15 C 3.706154 3.698609 2.431079 2.487309 2.947296 16 C 3.590382 2.337925 3.597939 2.824080 3.186247 17 C 4.668735 1.339165 3.986391 4.156564 4.425721 18 C 5.564352 2.408466 3.566350 5.063088 5.374237 19 C 5.767619 3.567573 2.346166 4.856642 5.135451 20 C 5.115993 4.064886 1.352034 3.809022 4.078328 21 C 2.870442 4.853430 3.292522 2.402286 3.214319 22 C 1.743267 4.994925 4.711152 2.911268 3.873822 23 C 1.715842 5.970641 7.093314 4.520705 5.442426 24 C 2.545987 6.111262 6.689556 4.949560 5.919594 25 C 3.992920 7.112605 7.734756 6.404583 7.377174 26 C 4.714148 8.067798 9.079151 7.373052 8.335358 27 C 6.089285 9.126795 10.117122 8.706518 9.674675 28 C 6.775206 9.343575 9.994339 9.178134 10.151453 29 C 6.301042 8.540861 8.794450 8.426316 9.387489 30 C 4.983494 7.400274 7.584454 7.041370 8.001559 31 C 8.207071 10.593512 11.248900 10.606555 11.579679 32 H 7.365332 6.926729 5.439096 4.597446 3.649257 33 H 7.424868 7.293435 2.725139 4.936563 4.593558 34 H 3.033586 2.593568 4.468753 2.445081 2.800951 35 H 6.148785 2.692422 4.495121 6.017573 6.385766 36 H 3.737497 5.593095 3.104729 3.330473 4.066669 37 H 2.448977 6.562671 8.127101 5.294934 6.161373 38 H 4.442432 8.159158 9.426703 7.229401 8.162551 39 H 6.789988 9.935451 11.137947 9.501596 10.459028 40 H 7.125062 8.960936 8.925552 9.042863 9.984424 41 H 4.913213 6.910889 6.647032 6.588735 7.518779 42 H 5.287237 6.501134 2.268472 3.352980 3.521459 43 H 4.708186 6.991475 3.842003 2.602202 2.704949 6 7 8 9 10 6 N 0.000000 7 N 2.254334 0.000000 8 N 2.188672 1.355201 0.000000 9 N 8.202120 6.633658 6.153788 0.000000 10 N 15.702261 14.248793 13.677110 7.618215 0.000000 11 C 1.353185 1.321418 2.089135 7.832484 15.436433 12 C 1.319228 2.200201 1.343068 7.206181 14.610327 13 C 3.611047 2.431195 1.451863 4.899667 12.344588 14 C 4.487164 2.885216 2.442894 3.780454 11.380959 15 C 4.956214 3.777992 3.303024 3.601311 10.964264 16 C 5.588901 4.283217 4.233018 4.019080 11.104829 17 C 6.230336 5.279534 5.198001 4.767566 11.263564 18 C 6.531665 5.962083 5.578025 4.986945 11.050986 19 C 5.756961 5.432068 4.788313 4.960542 11.299712 20 C 4.811343 4.319416 3.560546 4.502573 11.421872 21 C 5.800341 4.354548 3.773778 2.405579 9.947776 22 C 7.100350 5.407629 5.053407 1.300408 8.877374 23 C 9.201261 7.261033 7.184841 2.304370 7.776862 24 C 9.316780 7.577110 7.259614 1.376031 6.869532 25 C 10.645010 8.989509 8.585593 2.456885 5.394170 26 C 11.821536 10.047197 9.744919 3.736224 4.833581 27 C 13.056004 11.349161 10.979769 4.874923 3.510375 28 C 13.235187 11.702587 11.191409 5.074308 2.595389 29 C 12.201503 10.814476 10.202890 4.224083 3.513199 30 C 10.874575 9.441645 8.864485 2.840127 4.836741 31 C 14.594603 13.108968 12.561171 6.476753 1.159312 32 H 2.147533 2.100466 3.130334 8.590784 16.200233 33 H 2.145574 3.229149 2.132002 7.349081 14.524863 34 H 5.860363 4.233301 4.467761 4.153606 11.249740 35 H 7.586380 7.045816 6.655785 5.355858 10.694663 36 H 6.058755 4.903512 4.054901 2.555303 9.700652 37 H 10.061350 8.039713 8.079745 3.347081 7.740217 38 H 11.861584 9.957911 9.789331 4.091362 5.635781 39 H 13.966435 12.186986 11.880952 5.839663 3.488653 40 H 12.521030 11.292014 10.581768 4.857786 3.493007 41 H 10.096913 8.815503 8.140888 2.467573 5.655571 42 H 3.932040 3.306623 2.065835 4.956550 12.137795 43 H 4.154731 2.782827 2.083144 5.096052 12.420375 11 12 13 14 15 11 C 0.000000 12 C 2.086664 0.000000 13 C 3.478526 2.541207 0.000000 14 C 4.067356 3.617470 1.518058 0.000000 15 C 4.703607 4.138087 2.684578 1.558863 0.000000 16 C 5.110029 5.061747 3.900513 2.592503 1.486168 17 C 5.889351 5.792351 5.004792 3.830140 2.458587 18 C 6.484209 5.951501 5.315487 4.365398 2.814040 19 C 5.924948 5.019844 4.504022 3.868336 2.416292 20 C 4.944467 3.932158 3.178738 2.679096 1.475952 21 C 5.501610 4.808966 2.600785 1.474310 1.578764 22 C 6.628100 6.188071 3.883161 2.624808 2.683580 23 C 8.514976 8.413115 6.085571 4.797536 4.887759 24 C 8.813671 8.390623 6.036872 4.838720 4.731138 25 C 10.214178 9.660594 7.312900 6.190475 5.963221 26 C 11.299331 10.878103 8.483087 7.337975 7.201378 27 C 12.591776 12.069778 9.687289 8.586833 8.370544 28 C 12.905673 12.181042 9.875325 8.852749 8.497644 29 C 11.973681 11.111970 8.894296 7.932684 7.482661 30 C 10.609065 9.809469 7.569373 6.564060 6.151524 31 C 14.303010 13.517404 11.234452 10.247390 9.854135 32 H 1.080590 3.130483 4.461252 4.887330 5.482164 33 H 3.144848 1.080118 2.883668 4.061156 4.426333 34 H 5.142760 5.452992 4.163847 2.764393 2.224885 35 H 7.558800 7.006523 6.334547 5.344483 3.789263 36 H 5.979331 4.917136 2.763617 2.186367 2.211004 37 H 9.288114 9.337852 7.032649 5.741249 5.864201 38 H 11.227518 10.990435 8.576305 7.395356 7.394289 39 H 13.444392 13.007399 10.597888 9.482507 9.320398 40 H 12.402442 11.393372 9.283875 8.411498 7.866821 41 H 9.931740 9.000713 6.864792 5.934969 5.421552 42 H 4.142020 2.667366 1.087634 2.175744 2.891371 43 H 3.895237 3.181692 1.094361 2.122858 3.551064 16 17 18 19 20 16 C 0.000000 17 C 1.345733 0.000000 18 C 2.413552 1.455122 0.000000 19 C 2.751352 2.366423 1.343012 0.000000 20 C 2.444747 2.738583 2.358450 1.329020 0.000000 21 C 2.641713 3.719680 4.022423 3.601847 2.644495 22 C 3.111649 4.124484 4.607806 4.546233 3.869579 23 C 4.755231 5.572251 6.268105 6.578493 6.132460 24 C 4.843724 5.536752 5.918450 6.110434 5.747860 25 C 6.088086 6.596847 6.781047 7.000132 6.796019 26 C 7.198830 7.705674 8.000130 8.316631 8.121122 27 C 8.392019 8.788348 8.945466 9.265584 9.169213 28 C 8.634086 8.915929 8.843841 9.085529 9.090252 29 C 7.739485 7.984456 7.764230 7.902667 7.933093 30 C 6.429100 6.777833 6.658618 6.772045 6.700692 31 C 9.993257 10.199925 10.041936 10.288412 10.364663 32 H 5.654160 6.369238 7.094187 6.681512 5.799256 33 H 5.517361 6.147939 6.055586 4.954317 3.920968 34 H 1.082442 2.110888 3.400657 3.833352 3.431286 35 H 3.301048 2.195247 1.088462 2.157390 3.325928 36 H 3.481629 4.370575 4.330782 3.659007 2.713347 37 H 5.580793 6.341711 7.126018 7.542833 7.141417 38 H 7.289724 7.885525 8.364331 8.733337 8.460632 39 H 9.275310 9.680192 9.908913 10.279977 10.177341 40 H 8.205726 8.351432 7.945127 8.008213 8.127345 41 H 5.839325 6.153549 5.881219 5.868188 5.811020 42 H 4.299915 5.241836 5.252722 4.238065 2.939857 43 H 4.688931 5.892002 6.292468 5.530741 4.209791 21 22 23 24 25 21 C 0.000000 22 C 1.477093 0.000000 23 C 3.887215 2.421449 0.000000 24 C 3.610226 2.216615 1.367232 0.000000 25 C 4.858988 3.586625 2.541968 1.475550 0.000000 26 C 6.092316 4.722567 3.036430 2.509864 1.399640 27 C 7.275356 5.973968 4.417984 3.781100 2.422284 28 C 7.445276 6.309603 5.218145 4.274167 2.798782 29 C 6.478886 5.515368 4.951914 3.763678 2.421126 30 C 5.119625 4.130146 3.768587 2.484269 1.399341 31 C 8.823190 7.728044 6.630491 5.710226 4.234858 32 H 6.331912 7.346643 9.062174 9.483702 10.914874 33 H 5.019272 6.468897 8.800873 8.614946 9.788653 34 H 2.980192 3.114368 4.350839 4.742453 6.079304 35 H 4.818185 5.200948 6.606357 6.163110 6.830714 36 H 1.085938 2.124042 4.471981 3.897549 4.927614 37 H 4.931496 3.481598 1.080681 2.209308 2.944148 38 H 6.290981 4.843904 2.745436 2.739031 2.161098 39 H 8.220258 6.868829 5.082622 4.657007 3.406207 40 H 6.938374 6.151210 5.891969 4.632329 3.405076 41 H 4.461966 3.729561 4.029010 2.672232 2.144830 42 H 2.762484 4.157092 6.492011 6.214300 7.357289 43 H 3.068597 4.095388 6.076582 6.114735 7.388255 26 27 28 29 30 26 C 0.000000 27 C 1.385697 0.000000 28 C 2.409401 1.399013 0.000000 29 C 2.783661 2.420689 1.398605 0.000000 30 C 2.410143 2.785942 2.410803 1.386248 0.000000 31 C 3.722498 2.455425 1.436076 2.457020 3.724823 32 H 11.940709 13.261061 13.646229 12.765641 11.390122 33 H 11.061970 12.183804 12.177050 11.036799 9.790322 34 H 7.047040 8.313409 8.728146 7.975277 6.645858 35 H 8.002397 8.825639 8.632410 7.564447 6.591098 36 H 6.237034 7.301081 7.296068 6.215808 4.929418 37 H 2.929724 4.261178 5.291459 5.305007 4.304182 38 H 1.085376 2.132981 3.386853 3.868867 3.399444 39 H 2.149080 1.084738 2.154299 3.402597 3.870658 40 H 3.868470 3.402435 2.153504 1.084822 2.149040 41 H 3.388973 3.869832 3.396696 2.148328 1.083947 42 H 8.606381 9.720765 9.757304 8.678210 7.414613 43 H 8.465353 9.681870 9.951394 9.056431 7.746004 31 32 33 34 35 31 C 0.000000 32 H 15.057562 0.000000 33 H 13.464696 4.159425 0.000000 34 H 10.118707 5.549683 6.060441 0.000000 35 H 9.741781 8.143461 7.054331 4.188825 0.000000 36 H 8.612708 6.906069 4.896711 3.989438 5.052953 37 H 6.632801 9.755893 9.780480 5.049309 7.404535 38 H 4.586478 11.796857 11.270963 6.977312 8.438979 39 H 2.672975 14.075444 13.159287 9.116595 9.776306 40 H 2.674962 13.238090 11.221542 8.562883 7.671335 41 H 4.602672 10.758808 8.912690 6.206843 5.847935 42 H 11.062352 5.192176 2.576332 4.779052 6.215540 43 H 11.310433 4.800500 3.546617 4.769039 7.289363 36 37 38 39 40 36 H 0.000000 37 H 5.546313 0.000000 38 H 6.582997 2.286445 0.000000 39 H 8.295867 4.718539 2.458565 0.000000 40 H 6.542360 6.323584 4.953638 4.296454 0.000000 41 H 4.138438 4.770937 4.292021 4.954552 2.482208 42 H 2.505150 7.502578 8.829094 10.682100 8.949398 43 H 3.208281 6.962456 8.483021 10.540858 9.505110 41 42 43 41 H 0.000000 42 H 6.608632 0.000000 43 H 7.135091 1.780369 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3224477 0.0640783 0.0617575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2860.7725552248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2860.7385057550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 930 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2499 1682. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31429539 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09311 -24.85577 -24.84586 -19.30316 -14.56030 Alpha occ. eigenvalues -- -14.49868 -14.46754 -14.46495 -14.45839 -10.41137 Alpha occ. eigenvalues -- -10.40977 -10.39853 -10.38915 -10.38050 -10.36912 Alpha occ. eigenvalues -- -10.36228 -10.36208 -10.35677 -10.35552 -10.35300 Alpha occ. eigenvalues -- -10.35224 -10.34210 -10.34064 -10.33803 -10.33054 Alpha occ. eigenvalues -- -10.32979 -10.32704 -10.32236 -10.31846 -10.29435 Alpha occ. eigenvalues -- -8.11174 -6.06093 -6.05712 -6.05407 -1.34102 Alpha occ. eigenvalues -- -1.33588 -1.20596 -1.17201 -1.08767 -1.02568 Alpha occ. eigenvalues -- -1.01994 -1.01009 -0.98456 -0.96312 -0.95072 Alpha occ. eigenvalues -- -0.91371 -0.90917 -0.86854 -0.86419 -0.85812 Alpha occ. eigenvalues -- -0.85078 -0.81982 -0.76092 -0.74552 -0.73844 Alpha occ. eigenvalues -- -0.72336 -0.72038 -0.71509 -0.70534 -0.67671 Alpha occ. eigenvalues -- -0.66267 -0.65543 -0.65178 -0.64464 -0.62928 Alpha occ. eigenvalues -- -0.62737 -0.61143 -0.60336 -0.58537 -0.58196 Alpha occ. eigenvalues -- -0.57581 -0.56626 -0.56099 -0.55576 -0.55167 Alpha occ. eigenvalues -- -0.54173 -0.53643 -0.53134 -0.52605 -0.52487 Alpha occ. eigenvalues -- -0.52214 -0.50928 -0.50527 -0.49807 -0.49511 Alpha occ. eigenvalues -- -0.48911 -0.47660 -0.46698 -0.46588 -0.46346 Alpha occ. eigenvalues -- -0.45579 -0.45285 -0.44398 -0.44236 -0.42352 Alpha occ. eigenvalues -- -0.41572 -0.40970 -0.38764 -0.38243 -0.38013 Alpha occ. eigenvalues -- -0.37466 -0.36702 -0.36205 -0.35433 -0.34967 Alpha occ. eigenvalues -- -0.32919 -0.30961 -0.29324 Alpha virt. eigenvalues -- -0.03334 -0.00150 0.03478 0.05276 0.06564 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15646 1.17866 1.19073 1.19132 1.19414 Alpha virt. eigenvalues -- 1.21741 1.23012 1.23423 1.25269 1.26479 Alpha virt. eigenvalues -- 1.27501 1.28079 1.28799 1.29227 1.30450 Alpha virt. eigenvalues -- 1.31246 1.31793 1.32450 1.33580 1.35555 Alpha virt. eigenvalues -- 1.36886 1.37613 1.39166 1.39973 1.40485 Alpha virt. eigenvalues -- 1.41726 1.42838 1.43034 1.43520 1.44431 Alpha virt. eigenvalues -- 1.45290 1.45761 1.46080 1.46203 1.47775 Alpha virt. eigenvalues -- 1.48174 1.49306 1.49717 1.50413 1.51208 Alpha virt. eigenvalues -- 1.51727 1.53121 1.53721 1.55449 1.56400 Alpha virt. eigenvalues -- 1.56914 1.58052 1.59370 1.59818 1.59918 Alpha virt. eigenvalues -- 1.60433 1.61043 1.61902 1.62268 1.64691 Alpha virt. eigenvalues -- 1.66432 1.69475 1.71141 1.73211 1.73926 Alpha virt. eigenvalues -- 1.74010 1.75029 1.76491 1.79316 1.80149 Alpha virt. eigenvalues -- 1.80353 1.81609 1.83302 1.83665 1.85205 Alpha virt. eigenvalues -- 1.86089 1.86873 1.88004 1.88437 1.88698 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2.55232 Alpha virt. eigenvalues -- 2.55884 2.56640 2.57323 2.57900 2.58198 Alpha virt. eigenvalues -- 2.58892 2.61456 2.61759 2.62161 2.64551 Alpha virt. eigenvalues -- 2.65306 2.65840 2.67261 2.67578 2.67723 Alpha virt. eigenvalues -- 2.68172 2.69235 2.70379 2.70619 2.71133 Alpha virt. eigenvalues -- 2.72123 2.72600 2.73207 2.75106 2.75667 Alpha virt. eigenvalues -- 2.76106 2.77151 2.78263 2.78620 2.81667 Alpha virt. eigenvalues -- 2.82474 2.84091 2.85397 2.86090 2.87344 Alpha virt. eigenvalues -- 2.88883 2.91168 2.91753 2.91831 2.94199 Alpha virt. eigenvalues -- 2.94600 2.95650 2.97729 2.98581 3.00971 Alpha virt. eigenvalues -- 3.03434 3.04859 3.05786 3.10601 3.12330 Alpha virt. eigenvalues -- 3.13731 3.13795 3.14362 3.17127 3.18190 Alpha virt. eigenvalues -- 3.20768 3.24254 3.26438 3.27719 3.28056 Alpha virt. eigenvalues -- 3.34078 3.34763 3.35049 3.39002 3.44992 Alpha virt. eigenvalues -- 3.48295 3.49504 3.51455 3.54129 3.56069 Alpha virt. eigenvalues -- 3.58307 3.60641 3.61420 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000235 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011068 -0.000061 0.000002 0.000000 -0.000015 -0.000017 23 C -0.068866 -0.017827 0.000122 0.000005 -0.000225 0.011121 24 C 0.345959 -0.046985 0.006101 0.000459 0.006262 -0.040955 25 C 4.804750 0.548551 -0.029719 -0.020450 -0.033001 0.502089 26 C 0.548551 4.947447 0.512988 -0.042782 -0.046618 -0.061895 27 C -0.029719 0.512988 4.850307 0.539886 -0.029390 -0.045539 28 C -0.020450 -0.042782 0.539886 4.908446 0.536998 -0.040921 29 C -0.033001 -0.046618 -0.029390 0.536998 4.872942 0.494265 30 C 0.502089 -0.061895 -0.045539 -0.040921 0.494265 4.976847 31 C 0.000889 0.004817 -0.038651 0.241447 -0.038632 0.004445 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000021 -0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004896 0.002367 0.000087 0.000000 0.000002 -0.000191 38 H -0.033371 0.376540 -0.029348 0.002999 0.000480 0.004083 39 H 0.002183 -0.024863 0.381404 -0.038123 0.003395 0.000503 40 H 0.002419 0.000451 0.003463 -0.038920 0.381968 -0.025219 41 H -0.039172 0.004023 0.000423 0.003165 -0.031598 0.379828 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001383 -0.000001 0.003256 2 F -0.000000 -0.000000 -0.000000 -0.001109 0.000401 0.000000 3 F 0.000000 0.000000 0.001601 -0.000009 -0.000008 0.000638 4 O 0.000000 0.000006 0.000000 0.007045 0.000000 0.001337 5 H -0.000000 -0.000031 -0.000013 0.000242 -0.000000 -0.000098 6 N 0.000000 -0.037628 -0.027075 0.000000 0.000000 0.000000 7 N 0.000000 -0.044448 0.002464 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004490 -0.038859 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000114 10 N 0.918735 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405324 0.005080 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005469 0.394542 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001151 0.000216 0.000000 -0.003776 14 C -0.000000 0.000000 -0.000036 -0.003068 -0.000007 -0.024734 15 C 0.000000 0.000000 0.000062 -0.036358 0.000130 -0.020345 16 C 0.000000 0.000000 -0.000001 0.373537 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023205 -0.041485 0.000083 18 C -0.000000 -0.000000 0.000000 0.004540 0.369939 0.000047 19 C -0.000000 0.000000 0.000000 0.000573 -0.024325 0.000062 20 C 0.000000 0.000000 -0.000015 0.002987 0.003045 -0.007236 21 C -0.000000 0.000000 0.000003 -0.000611 0.000115 0.387596 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018526 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000010 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000438 25 C 0.000889 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004817 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038651 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241447 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038632 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004445 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.647600 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.486685 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.455400 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.495755 -0.000086 -0.000098 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.512845 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000098 -0.000002 0.467448 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000183 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004106 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004246 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000168 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001025 -0.000011 0.000000 0.001219 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000541 37 38 39 40 41 42 1 S -0.026027 -0.000006 -0.000000 -0.000000 0.000102 -0.000011 2 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.008890 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002638 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003308 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033940 9 N 0.003901 0.000022 0.000001 -0.000004 0.016275 -0.000003 10 N 0.000000 -0.000000 0.000521 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002133 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385160 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026936 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000913 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000191 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000102 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000457 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000810 22 C 0.001969 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364113 0.004312 0.000003 0.000001 0.000585 -0.000000 24 C -0.005118 -0.009014 -0.000148 -0.000144 -0.009733 0.000000 25 C -0.004896 -0.033371 0.002183 0.002419 -0.039172 0.000000 26 C 0.002367 0.376540 -0.024863 0.000451 0.004023 -0.000000 27 C 0.000087 -0.029348 0.381404 0.003463 0.000423 -0.000000 28 C 0.000000 0.002999 -0.038123 -0.038920 0.003165 0.000000 29 C 0.000002 0.000480 0.003395 0.381968 -0.031598 -0.000000 30 C -0.000191 0.004083 0.000503 -0.025219 0.379828 -0.000000 31 C 0.000000 -0.000183 -0.004106 -0.004246 -0.000168 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001025 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.001219 37 H 0.458446 0.001801 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001801 0.527302 -0.003644 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003644 0.507968 -0.000118 0.000013 0.000000 40 H 0.000000 0.000013 -0.000118 0.509949 -0.003667 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003667 0.517108 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490190 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018192 43 1 S 0.000053 2 F -0.000000 3 F 0.000268 4 O 0.000206 5 H 0.000080 6 N -0.000135 7 N 0.000199 8 N -0.041029 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000955 13 C 0.389447 14 C -0.041107 15 C 0.005092 16 C -0.000075 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000072 21 C -0.003872 22 C -0.000054 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000541 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018192 43 H 0.504350 Mulliken charges: 1 1 S 0.323552 2 F -0.297807 3 F -0.287539 4 O -0.574820 5 H 0.366428 6 N -0.513894 7 N -0.334327 8 N -0.265013 9 N -0.493460 10 N -0.517901 11 C 0.208619 12 C 0.272598 13 C -0.111282 14 C 0.313425 15 C -0.137589 16 C -0.147234 17 C 0.333323 18 C -0.175291 19 C -0.150981 20 C 0.348336 21 C -0.167062 22 C 0.096124 23 C -0.391044 24 C 0.256080 25 C 0.069878 26 C -0.160789 27 C -0.122149 28 C 0.044635 29 C -0.117697 30 C -0.150167 31 C 0.268060 32 H 0.180317 33 H 0.204765 34 H 0.177376 35 H 0.176729 36 H 0.209916 37 H 0.203615 38 H 0.158134 39 H 0.175013 40 H 0.173548 41 H 0.163196 42 H 0.189281 43 H 0.203099 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323552 2 F -0.297807 3 F -0.287539 4 O -0.208392 6 N -0.513894 7 N -0.334327 8 N -0.265013 9 N -0.493460 10 N -0.517901 11 C 0.388936 12 C 0.477363 13 C 0.281098 14 C 0.313425 15 C -0.137589 16 C 0.030142 17 C 0.333323 18 C 0.001438 19 C -0.150981 20 C 0.348336 21 C 0.042854 22 C 0.096124 23 C -0.187428 24 C 0.256080 25 C 0.069878 26 C -0.002655 27 C 0.052864 28 C 0.044635 29 C 0.055851 30 C 0.013029 31 C 0.268060 Electronic spatial extent (au): = 100004.3340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3920 Y= -5.0664 Z= -2.9563 Tot= 6.7760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.2031 YY= -248.9209 ZZ= -297.8172 XY= 26.5530 XZ= 33.6917 YZ= -73.7540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.1106 YY= -14.6071 ZZ= -63.5035 XY= 26.5530 XZ= 33.6917 YZ= -73.7540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -941.9108 YYY= -4824.0186 ZZZ= -6302.0751 XYY= -160.1336 XXY= -1165.4231 XXZ= -1068.5028 XZZ= -104.8096 YZZ= -2988.5093 YYZ= -2138.5886 XYZ= 306.7226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7360.5968 YYYY= -71530.6941 ZZZZ= -116949.4429 XXXY= -6669.8296 XXXZ= -3738.6790 YYYX= -6456.8551 YYYZ= -37796.7470 ZZZX= -1931.5444 ZZZY= -59080.0297 XXYY= -10422.8750 XXZZ= -12129.0553 YYZZ= -39686.8465 XXYZ= -8080.3657 YYXZ= 1091.5328 ZZXY= 7.2643 N-N= 2.860738505755D+03 E-N=-9.827521349623D+03 KE= 1.741411097717D+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 -0.000456497 0.000976457 0.001183111 2 9 -0.002344132 -0.000835362 -0.000762653 3 9 -0.002229533 0.000557595 0.000835927 4 8 -0.000409884 -0.000160809 -0.003226620 5 1 -0.000701703 0.000681170 0.002772778 6 7 -0.000491956 -0.000662394 -0.001755754 7 7 0.000884867 0.001160719 -0.001175736 8 7 -0.000110202 0.000731189 -0.002605189 9 7 0.000139320 0.001245179 0.000241943 10 7 -0.000383420 0.000600083 0.001315989 11 6 -0.001838802 -0.003599313 -0.001344874 12 6 0.000638573 0.002313547 0.005495221 13 6 0.001280864 0.001192758 0.001605790 14 6 0.002196779 -0.001537813 0.001472208 15 6 -0.001936182 0.001215778 -0.001727777 16 6 0.000790130 0.000312780 0.000320135 17 6 0.002465084 0.001809937 0.001132889 18 6 -0.002286647 -0.002447685 0.000854116 19 6 0.001074968 0.004707331 -0.000510098 20 6 0.001973885 -0.004446030 -0.000430566 21 6 0.001558413 0.000012878 -0.000138992 22 6 0.000439628 -0.000175001 -0.002002926 23 6 -0.000795487 -0.000994894 0.000937631 24 6 -0.000154562 -0.000921850 -0.000358904 25 6 -0.000134844 0.000092915 0.000059215 26 6 -0.000312075 -0.001722758 0.000204518 27 6 -0.000719837 -0.001145571 0.001285017 28 6 0.000204714 -0.000303233 -0.000736789 29 6 0.000409536 0.002371965 0.000289364 30 6 0.000136123 0.000524065 -0.000013093 31 6 0.000647676 -0.000859617 -0.002139764 32 1 -0.000060316 -0.000092155 0.000265696 33 1 0.000273639 -0.000640792 0.000407508 34 1 0.000244740 0.000092983 0.000177829 35 1 0.000016166 0.000007437 -0.000731632 36 1 0.000090485 -0.000542953 -0.000666109 37 1 0.000354892 0.000009321 -0.000308104 38 1 -0.000113314 0.000688277 0.000347026 39 1 0.000223511 -0.000198579 -0.000725665 40 1 0.000139292 -0.000342761 -0.000554064 41 1 -0.000301997 0.000281769 0.000736872 42 1 0.000135640 -0.000959534 0.000216478 43 1 -0.000537537 0.001002969 -0.000241953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495221 RMS 0.001357269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060923 RMS 0.000788526 Search for a local minimum. Step number 1 out of a maximum of 246 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 --- 0.00527 0.01006 0.01069 0.01089 0.01216 Eigenvalues --- 0.01431 0.01565 0.01612 0.01612 0.01642 Eigenvalues --- 0.01705 0.01772 0.01786 0.01908 0.01977 Eigenvalues --- 0.02010 0.02098 0.02105 0.02106 0.02153 Eigenvalues --- 0.02158 0.02176 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02263 0.02383 0.02460 Eigenvalues --- 0.02495 0.02545 0.02545 0.02575 0.02595 Eigenvalues --- 0.02720 0.02837 0.04544 0.04555 0.04642 Eigenvalues --- 0.05621 0.09014 0.09213 0.11238 0.12648 Eigenvalues --- 0.15096 0.15708 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17533 0.20060 0.20535 0.22000 Eigenvalues --- 0.22001 0.22601 0.22797 0.22969 0.23134 Eigenvalues --- 0.23610 0.23679 0.23976 0.24000 0.24406 Eigenvalues --- 0.24625 0.24812 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30164 0.30527 Eigenvalues --- 0.30554 0.32596 0.33312 0.33837 0.34314 Eigenvalues --- 0.34905 0.34991 0.35084 0.35087 0.35286 Eigenvalues --- 0.35352 0.35418 0.35428 0.35522 0.35701 Eigenvalues --- 0.35912 0.35923 0.35980 0.36491 0.38002 Eigenvalues --- 0.40128 0.41939 0.42514 0.45757 0.45766 Eigenvalues --- 0.46762 0.47555 0.47894 0.48028 0.49387 Eigenvalues --- 0.49499 0.51227 0.51395 0.52326 0.54591 Eigenvalues --- 0.54836 0.54960 0.57393 0.58481 0.58500 Eigenvalues --- 0.61518 0.64251 1.28245 RFO step: Lambda=-5.67520094D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01788247 RMS(Int)= 0.00017867 Iteration 2 RMS(Cart)= 0.00025980 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00005 0.00000 -0.00023 -0.00023 3.29406 R2 3.24247 -0.00067 0.00000 -0.00222 -0.00222 3.24025 R3 2.53065 0.00260 0.00000 0.00452 0.00452 2.53518 R4 2.55497 -0.00220 0.00000 -0.00402 -0.00402 2.55096 R5 1.85347 -0.00294 0.00000 -0.00573 -0.00573 1.84774 R6 2.60489 -0.00009 0.00000 -0.00018 -0.00018 2.60471 R7 2.55715 0.00177 0.00000 0.00367 0.00367 2.56082 R8 2.49298 0.00406 0.00000 0.00681 0.00681 2.49979 R9 2.56096 0.00095 0.00000 0.00129 0.00129 2.56225 R10 2.49712 -0.00085 0.00000 -0.00140 -0.00140 2.49572 R11 2.53803 -0.00260 0.00000 -0.00480 -0.00480 2.53323 R12 2.74362 0.00075 0.00000 0.00198 0.00198 2.74560 R13 2.45741 0.00121 0.00000 0.00190 0.00190 2.45932 R14 2.60032 0.00169 0.00000 0.00353 0.00353 2.60385 R15 2.19078 0.00150 0.00000 0.00117 0.00117 2.19195 R16 2.04202 -0.00011 0.00000 -0.00031 -0.00031 2.04170 R17 2.04113 -0.00035 0.00000 -0.00096 -0.00096 2.04017 R18 2.86871 -0.00006 0.00000 -0.00020 -0.00020 2.86851 R19 2.05533 -0.00077 0.00000 -0.00220 -0.00220 2.05313 R20 2.06804 -0.00111 0.00000 -0.00324 -0.00324 2.06480 R21 2.94582 0.00176 0.00000 0.00711 0.00709 2.95292 R22 2.78604 -0.00099 0.00000 -0.00420 -0.00421 2.78183 R23 2.80845 -0.00109 0.00000 -0.00365 -0.00366 2.80479 R24 2.78914 -0.00083 0.00000 -0.00247 -0.00247 2.78668 R25 2.98343 0.00022 0.00000 0.00206 0.00208 2.98551 R26 2.54307 0.00008 0.00000 -0.00007 -0.00007 2.54299 R27 2.04552 -0.00013 0.00000 -0.00037 -0.00037 2.04514 R28 2.74978 -0.00100 0.00000 -0.00260 -0.00260 2.74718 R29 2.53792 0.00230 0.00000 0.00436 0.00436 2.54228 R30 2.05689 -0.00026 0.00000 -0.00074 -0.00074 2.05615 R31 2.51148 0.00273 0.00000 0.00479 0.00480 2.51628 R32 2.79130 0.00012 0.00000 0.00036 0.00036 2.79166 R33 2.05212 -0.00059 0.00000 -0.00168 -0.00168 2.05044 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58339 R35 2.04219 -0.00033 0.00000 -0.00091 -0.00091 2.04128 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00090 0.00000 0.00195 0.00195 2.64689 R38 2.64437 0.00115 0.00000 0.00250 0.00250 2.64687 R39 2.61859 -0.00055 0.00000 -0.00114 -0.00114 2.61745 R40 2.05106 -0.00071 0.00000 -0.00202 -0.00202 2.04905 R41 2.64375 0.00099 0.00000 0.00217 0.00217 2.64592 R42 2.04986 -0.00049 0.00000 -0.00138 -0.00138 2.04848 R43 2.64298 0.00067 0.00000 0.00147 0.00147 2.64445 R44 2.71379 -0.00090 0.00000 -0.00223 -0.00223 2.71156 R45 2.61963 -0.00065 0.00000 -0.00136 -0.00136 2.61826 R46 2.05002 -0.00041 0.00000 -0.00116 -0.00116 2.04885 R47 2.04836 -0.00048 0.00000 -0.00136 -0.00136 2.04701 A1 1.55079 0.00143 0.00000 0.00506 0.00504 1.55583 A2 1.86633 0.00009 0.00000 0.00059 0.00059 1.86692 A3 1.79181 0.00100 0.00000 0.00662 0.00661 1.79842 A4 1.79084 0.00178 0.00000 0.00590 0.00590 1.79674 A5 1.90687 0.00077 0.00000 0.00201 0.00200 1.90887 A6 2.09400 0.00015 0.00000 0.00116 0.00116 2.09516 A7 2.28212 -0.00092 0.00000 -0.00312 -0.00312 2.27900 A8 1.95122 -0.00037 0.00000 -0.00054 -0.00055 1.95067 A9 2.00509 -0.00221 0.00000 -0.00898 -0.00898 1.99611 A10 2.15507 0.00137 0.00000 0.00617 0.00617 2.16124 A11 2.12303 0.00083 0.00000 0.00281 0.00281 2.12584 A12 1.93012 -0.00134 0.00000 -0.00551 -0.00553 1.92459 A13 2.20842 0.00114 0.00000 0.00574 0.00574 2.21415 A14 2.14460 0.00020 0.00000 -0.00017 -0.00017 2.14443 A15 1.93140 -0.00143 0.00000 -0.00598 -0.00598 1.92542 A16 1.88525 0.00057 0.00000 0.00504 0.00505 1.89030 A17 1.90221 0.00051 0.00000 0.00114 0.00112 1.90333 A18 1.95784 0.00069 0.00000 0.00540 0.00541 1.96325 A19 1.87789 0.00012 0.00000 -0.00219 -0.00220 1.87570 A20 1.90869 -0.00046 0.00000 -0.00356 -0.00355 1.90513 A21 1.97137 0.00046 0.00000 0.00247 0.00245 1.97382 A22 2.01749 -0.00154 0.00000 -0.01186 -0.01184 2.00565 A23 2.00158 -0.00028 0.00000 0.00371 0.00372 2.00530 A24 2.12045 0.00113 0.00000 0.00622 0.00622 2.12667 A25 2.10680 -0.00002 0.00000 -0.00204 -0.00204 2.10475 A26 2.03690 -0.00021 0.00000 -0.00219 -0.00221 2.03469 A27 2.16313 0.00084 0.00000 0.00873 0.00872 2.17185 A28 1.94159 -0.00039 0.00000 -0.00139 -0.00141 1.94018 A29 2.07753 -0.00005 0.00000 -0.00411 -0.00412 2.07341 A30 2.09247 0.00050 0.00000 0.00145 0.00146 2.09393 A31 2.10162 0.00072 0.00000 0.00158 0.00158 2.10320 A32 2.08047 -0.00063 0.00000 -0.00245 -0.00245 2.07802 A33 2.10094 -0.00009 0.00000 0.00089 0.00088 2.10183 A34 2.11352 -0.00023 0.00000 -0.00023 -0.00024 2.11329 A35 2.07709 -0.00021 0.00000 -0.00010 -0.00011 2.07698 A36 2.07640 0.00046 0.00000 0.00129 0.00129 2.07769 A37 2.01479 0.00011 0.00000 0.00165 0.00162 2.01641 A38 2.07019 -0.00005 0.00000 0.00064 0.00058 2.07077 A39 2.17707 0.00001 0.00000 0.00134 0.00128 2.17834 A40 2.16290 -0.00194 0.00000 -0.00659 -0.00655 2.15635 A41 2.06803 0.00079 0.00000 0.00368 0.00364 2.07167 A42 2.13121 -0.00187 0.00000 -0.00689 -0.00693 2.12427 A43 2.07454 0.00113 0.00000 0.00511 0.00510 2.07964 A44 2.19181 -0.00084 0.00000 -0.00059 -0.00057 2.19124 A45 2.03283 0.00014 0.00000 -0.00458 -0.00459 2.02823 A46 2.14347 -0.00166 0.00000 -0.00692 -0.00692 2.13655 A47 1.93356 0.00074 0.00000 0.00313 0.00315 1.93672 A48 1.93759 0.00068 0.00000 0.00441 0.00441 1.94200 A49 1.99368 -0.00095 0.00000 -0.00350 -0.00352 1.99017 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00102 0.00000 0.00394 0.00395 2.09627 A52 1.93439 -0.00081 0.00000 -0.00398 -0.00399 1.93040 A53 2.10414 0.00011 0.00000 0.00015 0.00015 2.10430 A54 2.24459 0.00070 0.00000 0.00382 0.00382 2.24842 A55 1.99460 0.00070 0.00000 0.00311 0.00310 1.99769 A56 2.07606 0.00053 0.00000 0.00199 0.00199 2.07805 A57 2.21248 -0.00123 0.00000 -0.00506 -0.00506 2.20742 A58 2.12200 -0.00104 0.00000 -0.00422 -0.00422 2.11778 A59 2.08641 0.00045 0.00000 0.00175 0.00175 2.08816 A60 2.07477 0.00059 0.00000 0.00247 0.00247 2.07724 A61 2.10899 -0.00038 0.00000 -0.00152 -0.00152 2.10747 A62 2.09979 0.00049 0.00000 0.00266 0.00266 2.10245 A63 2.07432 -0.00011 0.00000 -0.00112 -0.00112 2.07320 A64 2.09119 -0.00063 0.00000 -0.00264 -0.00264 2.08855 A65 2.10156 -0.00031 0.00000 -0.00260 -0.00260 2.09896 A66 2.09042 0.00095 0.00000 0.00524 0.00524 2.09566 A67 2.09137 0.00138 0.00000 0.00572 0.00572 2.09709 A68 2.09453 -0.00053 0.00000 -0.00222 -0.00222 2.09231 A69 2.09728 -0.00085 0.00000 -0.00350 -0.00350 2.09378 A70 2.09302 -0.00102 0.00000 -0.00444 -0.00444 2.08858 A71 2.08961 0.00105 0.00000 0.00556 0.00556 2.09517 A72 2.10056 -0.00003 0.00000 -0.00111 -0.00112 2.09944 A73 2.10699 0.00006 0.00000 0.00042 0.00042 2.10742 A74 2.07561 0.00067 0.00000 0.00418 0.00418 2.07979 A75 2.10058 -0.00074 0.00000 -0.00461 -0.00461 2.09597 A76 3.14075 0.00004 0.00000 0.00267 0.00267 3.14342 A77 3.14171 -0.00001 0.00000 -0.00038 -0.00038 3.14134 D1 0.01099 -0.00018 0.00000 -0.00967 -0.00968 0.00132 D2 3.13942 -0.00013 0.00000 -0.00666 -0.00668 3.13274 D3 -0.01188 0.00016 0.00000 0.00883 0.00883 -0.00304 D4 3.11921 0.00015 0.00000 0.00757 0.00757 3.12678 D5 -0.84343 -0.00014 0.00000 0.00010 0.00009 -0.84334 D6 1.70980 0.00036 0.00000 -0.00226 -0.00222 1.70758 D7 2.93331 -0.00036 0.00000 -0.00467 -0.00470 2.92861 D8 -0.00861 0.00003 0.00000 0.00038 0.00039 -0.00822 D9 3.13364 0.00005 0.00000 0.00236 0.00236 3.13600 D10 0.00863 -0.00011 0.00000 -0.00454 -0.00454 0.00409 D11 -3.12290 -0.00029 0.00000 -0.01132 -0.01135 -3.13425 D12 0.00077 -0.00014 0.00000 -0.00639 -0.00642 -0.00565 D13 3.12329 -0.00011 0.00000 -0.00432 -0.00435 3.11894 D14 0.00497 0.00007 0.00000 0.00374 0.00373 0.00870 D15 -3.13726 0.00005 0.00000 0.00180 0.00180 -3.13546 D16 -0.00626 0.00017 0.00000 0.00722 0.00721 0.00094 D17 3.12569 0.00035 0.00000 0.01376 0.01374 3.13944 D18 -3.12605 0.00012 0.00000 0.00479 0.00477 -3.12127 D19 0.00591 0.00030 0.00000 0.01132 0.01131 0.01722 D20 -0.86171 0.00040 0.00000 0.02056 0.02056 -0.84115 D21 -3.01110 0.00008 0.00000 0.01430 0.01431 -2.99679 D22 1.19999 0.00001 0.00000 0.01504 0.01504 1.21503 D23 2.25611 0.00046 0.00000 0.02322 0.02322 2.27932 D24 0.10672 0.00013 0.00000 0.01696 0.01696 0.12368 D25 -1.96538 0.00007 0.00000 0.01770 0.01770 -1.94768 D26 -0.00685 0.00016 0.00000 0.00767 0.00765 0.00080 D27 -3.13614 0.00011 0.00000 0.00489 0.00487 -3.13127 D28 -0.00270 -0.00003 0.00000 -0.00058 -0.00058 -0.00328 D29 -3.13405 -0.00007 0.00000 -0.00445 -0.00446 -3.13851 D30 1.16527 -0.00026 0.00000 -0.00015 -0.00014 1.16512 D31 -1.34898 0.00022 0.00000 0.00929 0.00929 -1.33969 D32 -2.65407 -0.00013 0.00000 0.00741 0.00742 -2.64665 D33 -3.01116 -0.00007 0.00000 0.00579 0.00579 -3.00537 D34 0.75778 0.00042 0.00000 0.01523 0.01522 0.77300 D35 -0.54731 0.00007 0.00000 0.01335 0.01336 -0.53396 D36 -0.91120 -0.00014 0.00000 0.00322 0.00321 -0.90800 D37 2.85774 0.00035 0.00000 0.01266 0.01264 2.87038 D38 1.55265 -0.00000 0.00000 0.01077 0.01077 1.56342 D39 -0.04465 0.00041 0.00000 0.01406 0.01406 -0.03059 D40 -2.59000 0.00010 0.00000 0.00496 0.00494 -2.58507 D41 2.45427 0.00061 0.00000 0.00935 0.00935 2.46362 D42 -0.09109 0.00030 0.00000 0.00024 0.00023 -0.09085 D43 0.07452 0.00036 0.00000 0.00852 0.00853 0.08305 D44 2.65918 0.00056 0.00000 0.00812 0.00814 2.66732 D45 -2.37848 -0.00005 0.00000 0.00134 0.00134 -2.37714 D46 0.20618 0.00014 0.00000 0.00094 0.00095 0.20713 D47 -2.92735 -0.00058 0.00000 -0.00701 -0.00700 -2.93435 D48 0.23284 -0.00061 0.00000 -0.00791 -0.00790 0.22495 D49 -0.30917 0.00010 0.00000 0.00443 0.00442 -0.30476 D50 2.85102 0.00007 0.00000 0.00353 0.00352 2.85454 D51 2.23595 0.00037 0.00000 -0.00119 -0.00118 2.23477 D52 -0.88704 0.00034 0.00000 -0.00209 -0.00208 -0.88912 D53 0.12020 0.00010 0.00000 -0.00670 -0.00671 0.11350 D54 3.11798 0.00030 0.00000 0.00720 0.00724 3.12522 D55 -2.45308 -0.00022 0.00000 -0.01491 -0.01494 -2.46802 D56 0.54470 -0.00003 0.00000 -0.00101 -0.00100 0.54370 D57 1.29075 -0.00028 0.00000 -0.00708 -0.00710 1.28365 D58 -1.99466 -0.00009 0.00000 0.00683 0.00684 -1.98781 D59 -0.20295 -0.00037 0.00000 -0.00457 -0.00457 -0.20752 D60 -2.55073 -0.00052 0.00000 -0.00785 -0.00785 -2.55858 D61 2.29029 -0.00039 0.00000 -0.01189 -0.01188 2.27840 D62 -0.05749 -0.00055 0.00000 -0.01517 -0.01517 -0.07266 D63 3.13938 -0.00027 0.00000 -0.00826 -0.00827 3.13111 D64 -0.19637 -0.00015 0.00000 -0.00259 -0.00259 -0.19895 D65 -0.02103 -0.00025 0.00000 -0.00739 -0.00739 -0.02842 D66 2.92641 -0.00013 0.00000 -0.00171 -0.00171 2.92470 D67 -2.81986 0.00009 0.00000 0.00398 0.00398 -2.81589 D68 0.53069 -0.00028 0.00000 -0.01390 -0.01391 0.51678 D69 0.51178 -0.00003 0.00000 -0.00156 -0.00156 0.51022 D70 -2.42085 -0.00039 0.00000 -0.01944 -0.01945 -2.44030 D71 -0.27920 0.00016 0.00000 0.00475 0.00472 -0.27447 D72 2.63893 0.00054 0.00000 0.02378 0.02377 2.66270 D73 2.73173 0.00031 0.00000 0.01187 0.01182 2.74355 D74 -0.26060 -0.00014 0.00000 -0.00352 -0.00351 -0.26410 D75 -0.10239 0.00011 0.00000 -0.00022 -0.00021 -0.10260 D76 3.02536 0.00015 0.00000 0.00289 0.00290 3.02826 D77 1.22455 -0.00014 0.00000 -0.00028 -0.00028 1.22427 D78 -1.93088 -0.00009 0.00000 0.00283 0.00283 -1.92806 D79 -2.71242 0.00004 0.00000 0.00250 0.00250 -2.70992 D80 0.41533 0.00008 0.00000 0.00561 0.00561 0.42094 D81 0.01094 -0.00011 0.00000 -0.00672 -0.00671 0.00422 D82 3.14133 -0.00005 0.00000 -0.00244 -0.00244 3.13890 D83 -3.11908 -0.00010 0.00000 -0.00529 -0.00529 -3.12436 D84 0.01132 -0.00004 0.00000 -0.00101 -0.00101 0.01031 D85 -2.96059 0.00003 0.00000 0.00154 0.00154 -2.95905 D86 0.18185 0.00003 0.00000 0.00158 0.00157 0.18342 D87 0.19267 -0.00004 0.00000 -0.00292 -0.00292 0.18975 D88 -2.94808 -0.00004 0.00000 -0.00289 -0.00288 -2.95096 D89 -3.13159 -0.00002 0.00000 -0.00077 -0.00077 -3.13236 D90 0.02363 -0.00006 0.00000 -0.00261 -0.00261 0.02102 D91 0.00916 -0.00002 0.00000 -0.00081 -0.00081 0.00836 D92 -3.11880 -0.00006 0.00000 -0.00264 -0.00264 -3.12144 D93 3.13327 0.00003 0.00000 0.00119 0.00119 3.13446 D94 -0.00809 0.00004 0.00000 0.00180 0.00180 -0.00628 D95 -0.00750 0.00003 0.00000 0.00122 0.00122 -0.00628 D96 3.13433 0.00004 0.00000 0.00184 0.00184 3.13617 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00465 D98 -3.13984 -0.00001 0.00000 -0.00057 -0.00057 -3.14041 D99 3.12366 0.00004 0.00000 0.00169 0.00168 3.12535 D100 -0.01168 0.00003 0.00000 0.00127 0.00127 -0.01041 D101 -0.00195 0.00002 0.00000 0.00072 0.00072 -0.00123 D102 -3.13984 0.00000 0.00000 0.00005 0.00005 -3.13979 D103 3.13343 0.00002 0.00000 0.00111 0.00111 3.13454 D104 -0.00446 0.00001 0.00000 0.00043 0.00043 -0.00402 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00031 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00083 -0.00083 -3.14028 D107 3.14147 0.00001 0.00000 0.00037 0.00037 -3.14135 D108 -0.00158 -0.00000 0.00000 -0.00015 -0.00015 -0.00172 D109 0.00120 -0.00002 0.00000 -0.00067 -0.00067 0.00053 D110 -3.14063 -0.00003 0.00000 -0.00130 -0.00130 3.14126 D111 -3.13893 -0.00000 0.00000 -0.00016 -0.00016 -3.13909 D112 0.00243 -0.00002 0.00000 -0.00078 -0.00078 0.00165 Item Value Threshold Converged? Maximum Force 0.004061 0.000002 NO RMS Force 0.000789 0.000001 NO Maximum Displacement 0.125843 0.000006 NO RMS Displacement 0.017920 0.000004 NO Predicted change in Energy=-2.862626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646601 5.291482 7.266712 2 9 0 -1.129610 8.011864 3.892611 3 9 0 3.859740 9.728076 3.915183 4 8 0 3.109610 5.656041 4.842330 5 1 0 3.312867 5.423498 3.914606 6 7 0 5.314461 7.409144 0.948084 7 7 0 4.422560 6.013462 2.469268 8 7 0 4.996957 7.076479 3.084475 9 7 0 2.039994 7.528550 8.458536 10 7 0 -0.450873 9.366742 15.419285 11 6 0 4.633786 6.262532 1.189607 12 6 0 5.522193 7.894149 2.161136 13 6 0 4.951620 7.190976 4.532157 14 6 0 3.539930 6.951113 5.035914 15 6 0 2.425533 8.039939 4.916108 16 6 0 1.063305 7.561004 4.572748 17 6 0 0.102182 8.433026 4.216785 18 6 0 0.332447 9.855212 4.411049 19 6 0 1.617089 10.249057 4.344243 20 6 0 2.648740 9.410610 4.420106 21 6 0 3.072219 7.579774 6.282130 22 6 0 2.291297 6.909281 7.341829 23 6 0 1.009005 5.499935 8.844718 24 6 0 1.313859 6.742443 9.326503 25 6 0 0.935899 7.289594 10.643889 26 6 0 0.392058 6.472631 11.643234 27 6 0 0.031493 7.001196 12.871688 28 6 0 0.217533 8.366512 13.120181 29 6 0 0.766374 9.192334 12.132730 30 6 0 1.121025 8.652847 10.906819 31 6 0 -0.152314 8.918541 14.391952 32 1 0 4.287079 5.594237 0.414693 33 1 0 6.032347 8.811626 2.413197 34 1 0 0.848867 6.501691 4.628643 35 1 0 -0.488482 10.472212 4.770609 36 1 0 3.706194 8.358442 6.693323 37 1 0 0.443877 4.710112 9.317620 38 1 0 0.255959 5.410694 11.471494 39 1 0 -0.387697 6.361450 13.639855 40 1 0 0.910774 10.249083 12.327493 41 1 0 1.546147 9.285853 10.137432 42 1 0 5.330737 8.170788 4.809020 43 1 0 5.591619 6.421764 4.971006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.147075 0.000000 3 F 5.984488 5.276315 0.000000 4 O 2.854983 4.941949 4.243084 0.000000 5 H 3.745729 5.141569 4.339177 0.977784 0.000000 6 N 7.606757 7.110524 4.036995 4.806234 4.092606 7 N 5.589514 6.070099 4.025641 2.735509 1.915327 8 N 5.648203 6.250028 3.002383 2.944448 2.501524 9 N 2.565089 5.579217 5.365766 4.210383 5.167084 10 N 9.352625 11.625859 12.290497 11.760881 12.730772 11 C 6.840864 6.601752 4.476372 4.004164 3.142359 12 C 6.918163 6.874470 3.033763 4.244818 3.749652 13 C 4.691377 6.169622 2.830148 2.417692 2.488143 14 C 3.363856 4.923102 3.011617 1.378354 1.908532 15 C 3.699472 3.699646 2.430762 2.481204 2.938729 16 C 3.570491 2.339816 3.598422 2.808723 3.172162 17 C 4.642907 1.341558 3.985895 4.140964 4.411018 18 C 5.541610 2.409215 3.564245 5.052888 5.363716 19 C 5.754933 3.571184 2.342007 4.855050 5.132862 20 C 5.106336 4.063332 1.349908 3.806240 4.073531 21 C 2.870203 4.853027 3.292086 2.403159 3.211325 22 C 1.743144 4.981506 4.706115 2.913373 3.872598 23 C 1.714667 5.950363 7.092543 4.522833 5.442391 24 C 2.541406 6.091728 6.684153 4.951040 5.918131 25 C 3.987841 7.097024 7.731140 6.407153 7.376689 26 C 4.703503 8.047165 9.074443 7.369139 8.328475 27 C 6.078442 9.110073 10.114857 8.703726 9.668809 28 C 6.764699 9.332128 9.992573 9.177886 10.148155 29 C 6.298379 8.537437 8.796819 8.434813 9.392887 30 C 4.982508 7.394277 7.585490 7.050769 8.007741 31 C 8.195163 10.583635 11.247871 10.605627 11.575732 32 H 7.349418 6.876144 5.433660 4.581945 3.636981 33 H 7.428512 7.356760 2.795722 4.939716 4.596652 34 H 3.010048 2.595523 4.470340 2.423168 2.782741 35 H 6.134254 2.689839 4.493610 6.012230 6.377500 36 H 3.738575 5.599027 3.101215 3.329423 4.060772 37 H 2.447603 6.542794 8.126156 5.294255 6.158944 38 H 4.430383 8.131750 9.419388 7.221450 8.151774 39 H 6.774966 9.913782 11.133021 9.493430 10.447699 40 H 7.122552 8.961894 8.929435 9.053098 9.991646 41 H 4.919972 6.912344 6.653169 6.607424 7.534099 42 H 5.282377 6.526956 2.321190 3.355364 3.524113 43 H 4.702230 6.990441 3.878900 2.600626 2.702818 6 7 8 9 10 6 N 0.000000 7 N 2.248870 0.000000 8 N 2.185325 1.355882 0.000000 9 N 8.194101 6.621438 6.150490 0.000000 10 N 15.699902 14.237197 13.677415 7.618096 0.000000 11 C 1.355128 1.320676 2.094022 7.820991 15.426394 12 C 1.322830 2.200254 1.340526 7.205318 14.615901 13 C 3.608993 2.433506 1.452910 4.899794 12.347083 14 C 4.479856 2.871566 2.438597 3.781215 11.383153 15 C 4.948638 3.752565 3.300810 3.599856 10.970454 16 C 5.588701 4.254892 4.233596 4.006785 11.099585 17 C 6.237034 5.251074 5.203957 4.750331 11.254941 18 C 6.541853 5.937893 5.589169 4.971039 11.046875 19 C 5.767977 5.415391 4.803725 4.950497 11.300952 20 C 4.813197 4.300328 3.570182 4.496848 11.427662 21 C 5.788680 4.337588 3.766021 2.409327 9.954548 22 C 7.090089 5.393202 5.047139 1.301416 8.877156 23 C 9.194501 7.249994 7.181200 2.308106 7.765847 24 C 9.308448 7.564199 7.255322 1.377898 6.864636 25 C 10.639301 8.978292 8.583842 2.460059 5.389071 26 C 11.810730 10.030824 9.737662 3.738042 4.831664 27 C 13.047931 11.334347 10.975018 4.877303 3.509806 28 C 13.230842 11.690211 11.190285 5.074887 2.594823 29 C 12.204965 10.809969 10.210073 4.229655 3.509067 30 C 10.876953 9.437094 8.871124 2.846513 4.831445 31 C 14.591144 13.096539 12.560541 6.476396 1.159929 32 H 2.152651 2.101281 3.135076 8.572886 16.180784 33 H 2.151482 3.228665 2.129174 7.357397 14.542992 34 H 5.857603 4.203873 4.463349 4.140206 11.239920 35 H 7.593960 7.021036 6.668140 5.353423 10.705969 36 H 6.041147 4.884132 4.041445 2.565330 9.718040 37 H 10.052686 8.026741 8.073557 3.351001 7.727554 38 H 11.845860 9.938006 9.777218 4.092189 5.633381 39 H 13.953255 12.167238 11.871049 5.839681 3.493157 40 H 12.527915 11.289717 10.592246 4.862639 3.491674 41 H 10.107737 8.819468 8.156814 2.480058 5.647354 42 H 3.935377 3.309573 2.069535 4.955848 12.142284 43 H 4.151583 2.791433 2.083572 5.099204 12.423813 11 12 13 14 15 11 C 0.000000 12 C 2.096500 0.000000 13 C 3.483628 2.538059 0.000000 14 C 4.057677 3.617047 1.517951 0.000000 15 C 4.682132 4.147339 2.692447 1.562618 0.000000 16 C 5.087240 5.080210 3.906093 2.592327 1.484231 17 C 5.866029 5.821735 5.015895 3.832121 2.457953 18 C 6.464252 5.986764 5.333815 4.371749 2.816259 19 C 5.911394 5.055827 4.528385 3.879711 2.420912 20 C 4.928177 3.957187 3.200405 2.687483 1.474645 21 C 5.487022 4.804559 2.597252 1.472081 1.579864 22 C 6.614785 6.184515 3.879553 2.622609 2.679651 23 C 8.504193 8.412572 6.082928 4.797758 4.887959 24 C 8.801211 8.389218 6.034919 4.838191 4.729789 25 C 10.203562 9.662125 7.313618 6.192328 5.965694 26 C 11.283382 10.874243 8.477797 7.334488 7.200396 27 C 12.577668 12.069012 9.684599 8.585511 8.372674 28 C 12.894519 12.184548 9.876620 8.854211 8.502278 29 C 11.970487 11.123659 8.904518 7.942323 7.494029 30 C 10.605532 9.820024 7.579370 6.573776 6.161658 31 C 14.292062 13.521917 11.236111 10.248848 9.859455 32 H 1.080423 3.140885 4.465948 4.873912 5.450646 33 H 3.154525 1.079610 2.878275 4.068451 4.457484 34 H 5.119549 5.465117 4.161370 2.758562 2.221423 35 H 7.535424 7.041589 6.357522 5.356923 3.798501 36 H 5.961892 4.904501 2.754034 2.180647 2.213601 37 H 9.275233 9.335022 7.026741 5.739393 5.864130 38 H 11.207507 10.981053 8.565807 7.387425 7.388713 39 H 13.425117 13.001421 10.589929 9.476380 9.318550 40 H 12.401851 11.409018 9.297727 8.423550 7.880574 41 H 9.936677 9.020369 6.885119 5.954130 5.439471 42 H 4.150582 2.669170 1.086469 2.178550 2.910120 43 H 3.904072 3.173028 1.092645 2.119871 3.556065 16 17 18 19 20 16 C 0.000000 17 C 1.345693 0.000000 18 C 2.413232 1.453744 0.000000 19 C 2.754001 2.368366 1.345319 0.000000 20 C 2.440891 2.735319 2.358594 1.331560 0.000000 21 C 2.637816 3.716828 4.023048 3.605258 2.645455 22 C 3.098470 4.108519 4.594026 4.538082 3.862755 23 C 4.743488 5.553657 6.251686 6.571012 6.128564 24 C 4.830218 5.516833 5.900355 6.100099 5.742278 25 C 6.078539 6.581047 6.767188 6.993424 6.794704 26 C 7.185186 7.686307 7.984354 8.308873 8.117753 27 C 8.381552 8.772826 8.934114 9.261751 9.169760 28 C 8.626864 8.904391 8.836199 9.084042 9.093526 29 C 7.739686 7.979968 7.762220 7.905752 7.942010 30 C 6.427745 6.770740 6.653012 6.772103 6.707128 31 C 9.986861 10.189922 10.036472 10.288708 10.369462 32 H 5.616967 6.326768 7.054494 6.651132 5.769938 33 H 5.560495 6.209922 6.129384 5.028882 3.979355 34 H 1.082244 2.111214 3.400021 3.835858 3.427075 35 H 3.304894 2.194056 1.088070 2.159865 3.330467 36 H 3.481035 4.373523 4.339500 3.668373 2.718967 37 H 5.570017 6.324189 7.110479 7.535969 7.137349 38 H 7.271061 7.860594 8.343229 8.721247 8.452621 39 H 9.260495 9.660521 9.894233 10.273319 10.174532 40 H 8.208842 8.350776 7.947306 8.014435 8.139431 41 H 5.845848 6.153568 5.881215 5.873145 5.824010 42 H 4.317249 5.268520 5.289478 4.280935 2.980189 43 H 4.686374 5.894739 6.305633 5.553188 4.230512 21 22 23 24 25 21 C 0.000000 22 C 1.477282 0.000000 23 C 3.892227 2.426768 0.000000 24 C 3.614023 2.218592 1.367069 0.000000 25 C 4.865491 3.589615 2.538748 1.475715 0.000000 26 C 6.095118 4.722272 3.026294 2.507939 1.400672 27 C 7.280319 5.974487 4.407472 3.778856 2.421614 28 C 7.451653 6.309784 5.208001 4.269839 2.794249 29 C 6.492056 5.521816 4.950122 3.765185 2.421943 30 C 5.132874 4.137477 3.769040 2.486811 1.400664 31 C 8.829446 7.727392 6.618711 5.704721 4.229143 32 H 6.312294 7.327871 9.045439 9.464606 10.896838 33 H 5.024785 6.473468 8.807140 8.622033 9.799727 34 H 2.973142 3.099695 4.336409 4.726950 6.067251 35 H 4.830061 5.199310 6.600330 6.157579 6.830324 36 H 1.085047 2.126631 4.480445 3.907475 4.942058 37 H 4.935315 3.486123 1.080198 2.210727 2.941904 38 H 6.290129 4.841745 2.734044 2.737461 2.162756 39 H 8.221402 6.866022 5.068169 4.652468 3.404288 40 H 6.952946 6.157675 5.890142 4.633027 3.404956 41 H 4.483632 3.744160 4.036435 2.679646 2.148011 42 H 2.760481 4.152676 6.488272 6.211533 7.357771 43 H 3.067150 4.092749 6.070894 6.113298 7.389889 26 27 28 29 30 26 C 0.000000 27 C 1.385095 0.000000 28 C 2.408032 1.400159 0.000000 29 C 2.788638 2.426354 1.399381 0.000000 30 C 2.413926 2.788501 2.407749 1.385526 0.000000 31 C 3.719444 2.453812 1.434895 2.454186 3.719964 32 H 11.917335 13.238816 13.626303 12.753590 11.378212 33 H 11.066948 12.192946 12.192198 11.060956 9.812640 34 H 7.029509 8.298517 8.716786 7.972307 6.642066 35 H 8.000310 8.828692 8.639894 7.577175 6.599521 36 H 6.248311 7.315582 7.312683 6.238996 4.952103 37 H 2.918499 4.248591 5.280148 5.302750 4.304560 38 H 1.084309 2.130874 3.384746 3.872797 3.402756 39 H 2.146364 1.084010 2.157925 3.408403 3.872496 40 H 3.872837 3.408526 2.157084 1.084206 2.147205 41 H 3.393167 3.871691 3.392226 2.144297 1.083228 42 H 8.601207 9.718876 9.760050 8.689862 7.425444 43 H 8.459116 9.678404 9.953487 9.069142 7.758725 31 32 33 34 35 31 C 0.000000 32 H 15.037385 0.000000 33 H 13.481544 4.170320 0.000000 34 H 10.107706 5.513814 6.092000 0.000000 35 H 9.751776 8.097816 7.129948 4.192099 0.000000 36 H 8.629640 6.884725 4.892427 3.984311 5.075447 37 H 6.619302 9.737247 9.783888 5.035899 7.399081 38 H 4.582657 11.770151 11.268795 6.954597 8.430600 39 H 2.675774 14.048027 13.162757 9.096741 9.776096 40 H 2.676283 13.228069 11.251224 8.562655 7.688576 41 H 4.595719 10.755109 8.945092 6.211643 5.860883 42 H 11.065964 5.199802 2.577381 4.785977 6.257903 43 H 11.312863 4.811092 3.528182 4.755764 7.308482 36 37 38 39 40 36 H 0.000000 37 H 5.553373 0.000000 38 H 6.589708 2.272730 0.000000 39 H 8.306759 4.701080 2.453573 0.000000 40 H 6.567554 6.321196 4.956967 4.303721 0.000000 41 H 4.169866 4.777499 4.296646 4.955690 2.475455 42 H 2.494986 7.495676 8.818166 10.675104 8.965647 43 H 3.204984 6.951406 8.470412 10.531135 9.522425 41 42 43 41 H 0.000000 42 H 6.630118 0.000000 43 H 7.159665 1.775777 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231441 0.0641094 0.0618292 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3163684755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2822841798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.015691 -0.007080 0.005505 Rot= 1.000000 0.000161 -0.000126 -0.000753 Ang= 0.09 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1810 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2496 1746. Error on total polarization charges = 0.00989 SCF Done: E(RwB97XD) = -1754.31451451 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000582292 -0.000512808 0.000140333 2 9 -0.000765235 -0.000443077 0.000024497 3 9 -0.000305701 -0.000992797 0.000320663 4 8 0.000192916 0.000169711 0.000824218 5 1 -0.000094286 0.000244981 -0.000183573 6 7 0.000561252 0.000495319 -0.001712961 7 7 -0.000545985 0.000152765 0.000941350 8 7 0.000118149 -0.000974495 -0.001547001 9 7 -0.000010871 0.000103008 0.000678284 10 7 -0.000048819 -0.000014708 0.000144060 11 6 0.001025273 0.001373776 0.001422769 12 6 -0.001074933 -0.000801781 0.000280575 13 6 -0.000754732 0.000100215 -0.000213867 14 6 0.000463074 -0.001537447 0.000530902 15 6 -0.000612650 0.002626726 -0.001320155 16 6 0.000190561 -0.000592737 0.000018793 17 6 0.001002060 0.001358127 0.000445469 18 6 -0.000907294 -0.002227968 -0.000411007 19 6 0.000362334 0.003689883 0.000012516 20 6 0.000942254 -0.002724911 0.000423073 21 6 0.000212825 -0.000913306 0.000475618 22 6 -0.000822742 -0.000299154 -0.000174341 23 6 -0.000245463 0.000383495 -0.000441893 24 6 0.000525817 0.000276269 -0.000077805 25 6 0.000025664 0.000388352 0.000008656 26 6 0.000102110 -0.000046185 -0.000263918 27 6 -0.000062416 0.000342434 0.000347558 28 6 0.000006185 -0.000348346 -0.000200341 29 6 -0.000154478 0.000224148 0.000454099 30 6 0.000013508 -0.000684208 -0.000311376 31 6 0.000034779 0.000162732 -0.000026737 32 1 0.000066159 0.000145121 0.000128798 33 1 -0.000039850 0.000008319 -0.000071007 34 1 -0.000015595 0.000120918 -0.000122729 35 1 0.000005621 0.000075167 -0.000137760 36 1 0.000005847 0.000097880 -0.000219117 37 1 0.000027144 -0.000013378 -0.000227565 38 1 -0.000003521 0.000056246 0.000036823 39 1 0.000022344 0.000044586 -0.000027202 40 1 -0.000011038 -0.000092833 -0.000016668 41 1 0.000009130 0.000032312 -0.000041774 42 1 -0.000164768 0.000407889 -0.000111806 43 1 0.000143081 0.000139760 0.000201547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689883 RMS 0.000724194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203515 RMS 0.000477985 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.86D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 5.0454D-01 2.7964D-01 Trust test= 7.65D-01 RLast= 9.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00515 0.00995 0.01068 0.01089 0.01213 Eigenvalues --- 0.01433 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01713 0.01766 0.01787 0.01868 0.01973 Eigenvalues --- 0.02023 0.02098 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02287 0.02382 0.02474 Eigenvalues --- 0.02496 0.02522 0.02534 0.02553 0.02595 Eigenvalues --- 0.02709 0.02837 0.04538 0.04565 0.05098 Eigenvalues --- 0.05628 0.09121 0.09167 0.11240 0.12598 Eigenvalues --- 0.14400 0.15752 0.15879 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.17724 0.19401 0.20516 0.21264 Eigenvalues --- 0.22011 0.22130 0.22644 0.22952 0.23288 Eigenvalues --- 0.23455 0.23806 0.23950 0.24156 0.24500 Eigenvalues --- 0.24632 0.24915 0.24972 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30477 0.30535 Eigenvalues --- 0.31217 0.32622 0.33325 0.34082 0.34737 Eigenvalues --- 0.34906 0.34991 0.35073 0.35217 0.35318 Eigenvalues --- 0.35399 0.35420 0.35470 0.35584 0.35723 Eigenvalues --- 0.35899 0.35953 0.35966 0.36775 0.37933 Eigenvalues --- 0.40247 0.41923 0.42537 0.45711 0.45968 Eigenvalues --- 0.46749 0.46793 0.47939 0.48312 0.49301 Eigenvalues --- 0.49737 0.50083 0.51595 0.52361 0.54094 Eigenvalues --- 0.54807 0.55301 0.56856 0.58026 0.60510 Eigenvalues --- 0.62309 0.64178 1.28142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.29278760D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20998 -0.20998 Iteration 1 RMS(Cart)= 0.02248318 RMS(Int)= 0.00009644 Iteration 2 RMS(Cart)= 0.00024832 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29406 -0.00012 -0.00005 -0.00028 -0.00033 3.29373 R2 3.24025 -0.00012 -0.00047 -0.00066 -0.00113 3.23912 R3 2.53518 0.00084 0.00095 0.00189 0.00284 2.53802 R4 2.55096 -0.00063 -0.00084 -0.00156 -0.00240 2.54855 R5 1.84774 0.00010 -0.00120 -0.00073 -0.00193 1.84581 R6 2.60471 -0.00051 -0.00004 -0.00087 -0.00091 2.60380 R7 2.56082 -0.00023 0.00077 0.00026 0.00103 2.56185 R8 2.49979 -0.00028 0.00143 0.00070 0.00213 2.50192 R9 2.56225 -0.00153 0.00027 -0.00217 -0.00190 2.56034 R10 2.49572 0.00029 -0.00029 0.00018 -0.00012 2.49560 R11 2.53323 -0.00003 -0.00101 -0.00082 -0.00183 2.53140 R12 2.74560 0.00053 0.00042 0.00145 0.00186 2.74746 R13 2.45932 0.00035 0.00040 0.00074 0.00114 2.46046 R14 2.60385 -0.00060 0.00074 -0.00045 0.00029 2.60415 R15 2.19195 0.00013 0.00024 0.00027 0.00051 2.19246 R16 2.04170 -0.00020 -0.00007 -0.00051 -0.00058 2.04113 R17 2.04017 -0.00003 -0.00020 -0.00022 -0.00042 2.03975 R18 2.86851 -0.00024 -0.00004 -0.00066 -0.00071 2.86781 R19 2.05313 0.00028 -0.00046 0.00031 -0.00015 2.05298 R20 2.06480 0.00007 -0.00068 -0.00034 -0.00102 2.06378 R21 2.95292 -0.00035 0.00149 0.00131 0.00279 2.95571 R22 2.78183 -0.00003 -0.00088 -0.00122 -0.00210 2.77973 R23 2.80479 -0.00049 -0.00077 -0.00212 -0.00289 2.80190 R24 2.78668 -0.00177 -0.00052 -0.00473 -0.00525 2.78143 R25 2.98551 0.00094 0.00044 0.00266 0.00310 2.98861 R26 2.54299 -0.00003 -0.00002 -0.00010 -0.00013 2.54287 R27 2.04514 -0.00012 -0.00008 -0.00034 -0.00042 2.04473 R28 2.74718 -0.00054 -0.00055 -0.00128 -0.00183 2.74535 R29 2.54228 0.00148 0.00092 0.00302 0.00394 2.54622 R30 2.05615 -0.00001 -0.00016 -0.00013 -0.00029 2.05587 R31 2.51628 0.00184 0.00101 0.00329 0.00431 2.52059 R32 2.79166 -0.00000 0.00007 0.00005 0.00013 2.79178 R33 2.05044 -0.00001 -0.00035 -0.00028 -0.00064 2.04981 R34 2.58339 0.00025 -0.00006 0.00032 0.00025 2.58364 R35 2.04128 -0.00010 -0.00019 -0.00038 -0.00057 2.04071 R36 2.78870 0.00014 0.00007 0.00037 0.00043 2.78913 R37 2.64689 0.00001 0.00041 0.00032 0.00073 2.64762 R38 2.64687 -0.00043 0.00052 -0.00039 0.00014 2.64701 R39 2.61745 0.00036 -0.00024 0.00044 0.00020 2.61765 R40 2.04905 -0.00006 -0.00042 -0.00045 -0.00088 2.04817 R41 2.64592 -0.00029 0.00045 -0.00017 0.00028 2.64620 R42 2.04848 -0.00005 -0.00029 -0.00034 -0.00063 2.04785 R43 2.64445 -0.00014 0.00031 -0.00003 0.00028 2.64473 R44 2.71156 0.00017 -0.00047 -0.00001 -0.00048 2.71108 R45 2.61826 0.00042 -0.00029 0.00050 0.00021 2.61848 R46 2.04885 -0.00009 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04701 0.00005 -0.00029 -0.00009 -0.00037 2.04663 A1 1.55583 -0.00043 0.00106 -0.00063 0.00041 1.55624 A2 1.86692 -0.00039 0.00012 -0.00191 -0.00178 1.86514 A3 1.79842 -0.00170 0.00139 -0.00459 -0.00321 1.79522 A4 1.79674 -0.00101 0.00124 -0.00276 -0.00153 1.79521 A5 1.90887 0.00035 0.00042 0.00112 0.00153 1.91040 A6 2.09516 0.00047 0.00024 0.00184 0.00209 2.09725 A7 2.27900 -0.00082 -0.00066 -0.00304 -0.00370 2.27530 A8 1.95067 -0.00021 -0.00012 -0.00078 -0.00092 1.94975 A9 1.99611 0.00153 -0.00189 0.00423 0.00234 1.99845 A10 2.16124 -0.00079 0.00130 -0.00197 -0.00068 2.16056 A11 2.12584 -0.00074 0.00059 -0.00225 -0.00166 2.12418 A12 1.92459 0.00083 -0.00116 0.00205 0.00088 1.92547 A13 2.21415 -0.00048 0.00120 -0.00089 0.00030 2.21446 A14 2.14443 -0.00035 -0.00004 -0.00114 -0.00118 2.14325 A15 1.92542 0.00096 -0.00126 0.00277 0.00150 1.92692 A16 1.89030 -0.00056 0.00106 -0.00463 -0.00357 1.88673 A17 1.90333 0.00004 0.00024 0.00442 0.00464 1.90797 A18 1.96325 -0.00049 0.00114 -0.00400 -0.00286 1.96038 A19 1.87570 -0.00007 -0.00046 0.00243 0.00195 1.87765 A20 1.90513 0.00015 -0.00075 -0.00067 -0.00141 1.90373 A21 1.97382 0.00095 0.00052 0.00502 0.00552 1.97934 A22 2.00565 0.00066 -0.00249 0.00208 -0.00040 2.00525 A23 2.00530 -0.00028 0.00078 -0.00021 0.00056 2.00585 A24 2.12667 -0.00173 0.00131 -0.01036 -0.00905 2.11762 A25 2.10475 -0.00045 -0.00043 0.00008 -0.00036 2.10440 A26 2.03469 0.00049 -0.00046 0.00288 0.00240 2.03709 A27 2.17185 -0.00097 0.00183 -0.00763 -0.00579 2.16606 A28 1.94018 0.00044 -0.00030 0.00177 0.00146 1.94164 A29 2.07341 0.00000 -0.00087 0.00076 -0.00011 2.07330 A30 2.09393 -0.00018 0.00031 0.00202 0.00233 2.09626 A31 2.10320 -0.00042 0.00033 -0.00215 -0.00182 2.10138 A32 2.07802 0.00028 -0.00051 0.00119 0.00067 2.07869 A33 2.10183 0.00014 0.00019 0.00097 0.00116 2.10299 A34 2.11329 -0.00049 -0.00005 -0.00169 -0.00174 2.11154 A35 2.07698 -0.00001 -0.00002 -0.00007 -0.00009 2.07689 A36 2.07769 0.00051 0.00027 0.00195 0.00222 2.07991 A37 2.01641 0.00065 0.00034 0.00364 0.00397 2.02038 A38 2.07077 -0.00026 0.00012 -0.00123 -0.00112 2.06965 A39 2.17834 -0.00038 0.00027 -0.00171 -0.00147 2.17687 A40 2.15635 -0.00220 -0.00138 -0.00744 -0.00880 2.14755 A41 2.07167 -0.00172 0.00076 -0.00522 -0.00447 2.06720 A42 2.12427 0.00052 -0.00146 0.00045 -0.00102 2.12326 A43 2.07964 0.00120 0.00107 0.00451 0.00558 2.08522 A44 2.19124 0.00070 -0.00012 0.00055 0.00043 2.19167 A45 2.02823 -0.00070 -0.00096 -0.00056 -0.00152 2.02671 A46 2.13655 0.00102 -0.00145 0.00033 -0.00111 2.13544 A47 1.93672 -0.00098 0.00066 -0.00286 -0.00220 1.93452 A48 1.94200 0.00007 0.00093 0.00118 0.00210 1.94410 A49 1.99017 0.00040 -0.00074 0.00081 0.00005 1.99022 A50 2.19670 -0.00008 -0.00008 -0.00038 -0.00046 2.19624 A51 2.09627 -0.00032 0.00083 -0.00049 0.00034 2.09661 A52 1.93040 0.00038 -0.00084 0.00067 -0.00019 1.93021 A53 2.10430 -0.00039 0.00003 -0.00159 -0.00156 2.10274 A54 2.24842 0.00001 0.00080 0.00101 0.00181 2.25023 A55 1.99769 -0.00014 0.00065 -0.00012 0.00052 1.99821 A56 2.07805 -0.00011 0.00042 -0.00001 0.00041 2.07846 A57 2.20742 0.00025 -0.00106 0.00010 -0.00096 2.20646 A58 2.11778 0.00023 -0.00089 0.00011 -0.00078 2.11700 A59 2.08816 -0.00010 0.00037 -0.00004 0.00033 2.08849 A60 2.07724 -0.00013 0.00052 -0.00007 0.00045 2.07769 A61 2.10747 0.00005 -0.00032 -0.00004 -0.00036 2.10712 A62 2.10245 0.00000 0.00056 0.00047 0.00103 2.10348 A63 2.07320 -0.00006 -0.00023 -0.00043 -0.00066 2.07254 A64 2.08855 0.00002 -0.00055 -0.00033 -0.00089 2.08766 A65 2.09896 0.00001 -0.00055 -0.00035 -0.00089 2.09807 A66 2.09566 -0.00003 0.00110 0.00068 0.00178 2.09744 A67 2.09709 -0.00005 0.00120 0.00071 0.00191 2.09899 A68 2.09231 0.00008 -0.00047 -0.00008 -0.00054 2.09177 A69 2.09378 -0.00003 -0.00073 -0.00063 -0.00136 2.09242 A70 2.08858 0.00000 -0.00093 -0.00071 -0.00165 2.08693 A71 2.09517 0.00000 0.00117 0.00088 0.00204 2.09721 A72 2.09944 -0.00000 -0.00023 -0.00016 -0.00040 2.09904 A73 2.10742 0.00011 0.00009 0.00045 0.00053 2.10795 A74 2.07979 -0.00006 0.00088 0.00045 0.00133 2.08113 A75 2.09597 -0.00006 -0.00097 -0.00090 -0.00187 2.09411 A76 3.14342 -0.00015 0.00056 -0.00734 -0.00678 3.13664 A77 3.14134 0.00002 -0.00008 0.00080 0.00072 3.14205 D1 0.00132 0.00034 -0.00203 0.01379 0.01175 0.01307 D2 3.13274 0.00019 -0.00140 0.00643 0.00502 3.13777 D3 -0.00304 -0.00032 0.00185 -0.01324 -0.01138 -0.01442 D4 3.12678 -0.00012 0.00159 -0.00519 -0.00361 3.12317 D5 -0.84334 0.00018 0.00002 -0.00061 -0.00058 -0.84392 D6 1.70758 -0.00062 -0.00047 -0.00913 -0.00959 1.69799 D7 2.92861 0.00005 -0.00099 -0.00735 -0.00835 2.92026 D8 -0.00822 0.00003 0.00008 0.00146 0.00154 -0.00668 D9 3.13600 -0.00008 0.00050 -0.00271 -0.00221 3.13379 D10 0.00409 0.00012 -0.00095 0.00381 0.00286 0.00695 D11 -3.13425 -0.00002 -0.00238 -0.00225 -0.00465 -3.13890 D12 -0.00565 0.00024 -0.00135 0.00799 0.00663 0.00098 D13 3.11894 0.00013 -0.00091 0.00359 0.00265 3.12160 D14 0.00870 -0.00016 0.00078 -0.00586 -0.00508 0.00362 D15 -3.13546 -0.00006 0.00038 -0.00179 -0.00141 -3.13687 D16 0.00094 -0.00024 0.00151 -0.00771 -0.00621 -0.00527 D17 3.13944 -0.00010 0.00289 -0.00194 0.00094 3.14037 D18 -3.12127 -0.00013 0.00100 -0.00277 -0.00178 -3.12305 D19 0.01722 0.00001 0.00237 0.00300 0.00537 0.02259 D20 -0.84115 -0.00027 0.00432 -0.00183 0.00248 -0.83867 D21 -2.99679 0.00011 0.00300 0.00444 0.00744 -2.98935 D22 1.21503 0.00023 0.00316 0.00540 0.00856 1.22359 D23 2.27932 -0.00039 0.00487 -0.00723 -0.00236 2.27696 D24 0.12368 -0.00001 0.00356 -0.00096 0.00260 0.12628 D25 -1.94768 0.00011 0.00372 -0.00000 0.00372 -1.94396 D26 0.00080 -0.00026 0.00161 -0.01021 -0.00860 -0.00780 D27 -3.13127 -0.00012 0.00102 -0.00332 -0.00229 -3.13356 D28 -0.00328 0.00000 -0.00012 -0.00039 -0.00051 -0.00379 D29 -3.13851 0.00009 -0.00094 0.00413 0.00319 -3.13531 D30 1.16512 0.00036 -0.00003 0.01526 0.01523 1.18035 D31 -1.33969 0.00021 0.00195 0.01919 0.02114 -1.31855 D32 -2.64665 0.00061 0.00156 0.02247 0.02404 -2.62261 D33 -3.00537 -0.00003 0.00122 0.00857 0.00978 -2.99559 D34 0.77300 -0.00017 0.00320 0.01249 0.01569 0.78869 D35 -0.53396 0.00022 0.00280 0.01578 0.01859 -0.51537 D36 -0.90800 -0.00018 0.00067 0.00693 0.00760 -0.90040 D37 2.87038 -0.00033 0.00265 0.01086 0.01350 2.88388 D38 1.56342 0.00007 0.00226 0.01414 0.01641 1.57983 D39 -0.03059 -0.00014 0.00295 0.00024 0.00319 -0.02740 D40 -2.58507 -0.00025 0.00104 0.00522 0.00624 -2.57882 D41 2.46362 0.00008 0.00196 -0.00288 -0.00090 2.46272 D42 -0.09085 -0.00003 0.00005 0.00210 0.00215 -0.08870 D43 0.08305 -0.00017 0.00179 -0.00253 -0.00074 0.08231 D44 2.66732 -0.00005 0.00171 0.00027 0.00198 2.66929 D45 -2.37714 -0.00086 0.00028 -0.01172 -0.01143 -2.38857 D46 0.20713 -0.00074 0.00020 -0.00892 -0.00872 0.19842 D47 -2.93435 0.00029 -0.00147 0.00713 0.00567 -2.92868 D48 0.22495 0.00023 -0.00166 0.00625 0.00460 0.22954 D49 -0.30476 -0.00009 0.00093 -0.00040 0.00053 -0.30422 D50 2.85454 -0.00015 0.00074 -0.00128 -0.00054 2.85399 D51 2.23477 0.00025 -0.00025 0.00724 0.00700 2.24177 D52 -0.88912 0.00019 -0.00044 0.00636 0.00593 -0.88319 D53 0.11350 0.00028 -0.00141 -0.00176 -0.00316 0.11034 D54 3.12522 0.00030 0.00152 -0.00396 -0.00242 3.12279 D55 -2.46802 0.00013 -0.00314 0.00246 -0.00068 -2.46870 D56 0.54370 0.00015 -0.00021 0.00025 0.00005 0.54376 D57 1.28365 -0.00029 -0.00149 -0.00479 -0.00629 1.27736 D58 -1.98781 -0.00027 0.00144 -0.00700 -0.00556 -1.99337 D59 -0.20752 0.00017 -0.00096 0.00213 0.00117 -0.20635 D60 -2.55858 0.00012 -0.00165 0.00342 0.00177 -2.55681 D61 2.27840 0.00076 -0.00250 0.01031 0.00782 2.28623 D62 -0.07266 0.00071 -0.00319 0.01160 0.00842 -0.06424 D63 3.13111 0.00010 -0.00174 0.00242 0.00068 3.13179 D64 -0.19895 0.00020 -0.00054 0.00358 0.00303 -0.19592 D65 -0.02842 0.00016 -0.00155 0.00331 0.00176 -0.02666 D66 2.92470 0.00027 -0.00036 0.00447 0.00412 2.92881 D67 -2.81589 -0.00010 0.00084 -0.00371 -0.00288 -2.81876 D68 0.51678 -0.00009 -0.00292 -0.00728 -0.01021 0.50657 D69 0.51022 -0.00015 -0.00033 -0.00466 -0.00500 0.50522 D70 -2.44030 -0.00014 -0.00408 -0.00823 -0.01233 -2.45263 D71 -0.27447 0.00008 0.00099 0.00393 0.00491 -0.26957 D72 2.66270 0.00010 0.00499 0.00787 0.01285 2.67555 D73 2.74355 -0.00012 0.00248 -0.00403 -0.00155 2.74201 D74 -0.26410 0.00003 -0.00074 -0.00133 -0.00206 -0.26617 D75 -0.10260 -0.00001 -0.00004 0.01265 0.01261 -0.09000 D76 3.02826 -0.00016 0.00061 0.00488 0.00550 3.03375 D77 1.22427 0.00045 -0.00006 0.01330 0.01324 1.23751 D78 -1.92806 0.00030 0.00059 0.00554 0.00613 -1.92192 D79 -2.70992 0.00009 0.00053 0.01043 0.01095 -2.69897 D80 0.42094 -0.00006 0.00118 0.00266 0.00384 0.42478 D81 0.00422 0.00025 -0.00141 0.01073 0.00932 0.01355 D82 3.13890 0.00015 -0.00051 0.00582 0.00531 -3.13898 D83 -3.12436 0.00004 -0.00111 0.00187 0.00075 -3.12361 D84 0.01031 -0.00006 -0.00021 -0.00305 -0.00327 0.00704 D85 -2.95905 -0.00004 0.00032 -0.00198 -0.00166 -2.96071 D86 0.18342 -0.00005 0.00033 -0.00234 -0.00201 0.18141 D87 0.18975 0.00006 -0.00061 0.00314 0.00252 0.19227 D88 -2.95096 0.00005 -0.00061 0.00278 0.00217 -2.94879 D89 -3.13236 -0.00001 -0.00016 -0.00049 -0.00065 -3.13301 D90 0.02102 -0.00000 -0.00055 -0.00064 -0.00118 0.01984 D91 0.00836 -0.00000 -0.00017 -0.00013 -0.00030 0.00805 D92 -3.12144 0.00000 -0.00056 -0.00028 -0.00084 -3.12228 D93 3.13446 0.00000 0.00025 0.00034 0.00059 3.13505 D94 -0.00628 0.00001 0.00038 0.00072 0.00110 -0.00519 D95 -0.00628 -0.00000 0.00026 -0.00001 0.00025 -0.00603 D96 3.13617 0.00000 0.00039 0.00037 0.00076 3.13692 D97 -0.00465 0.00000 -0.00003 0.00007 0.00003 -0.00461 D98 -3.14041 0.00001 -0.00012 0.00010 -0.00002 -3.14043 D99 3.12535 -0.00000 0.00035 0.00021 0.00057 3.12591 D100 -0.01041 0.00000 0.00027 0.00025 0.00051 -0.00990 D101 -0.00123 0.00000 0.00015 0.00014 0.00030 -0.00094 D102 -3.13979 0.00001 0.00001 0.00025 0.00026 -3.13953 D103 3.13454 -0.00000 0.00023 0.00011 0.00034 3.13488 D104 -0.00402 0.00000 0.00009 0.00022 0.00031 -0.00371 D105 0.00328 -0.00001 -0.00006 -0.00028 -0.00035 0.00293 D106 -3.14028 0.00000 -0.00017 -0.00005 -0.00022 -3.14051 D107 -3.14135 -0.00001 0.00008 -0.00039 -0.00032 3.14152 D108 -0.00172 -0.00000 -0.00003 -0.00016 -0.00019 -0.00191 D109 0.00053 0.00001 -0.00014 0.00022 0.00007 0.00060 D110 3.14126 0.00000 -0.00027 -0.00016 -0.00043 3.14083 D111 -3.13909 0.00000 -0.00003 -0.00002 -0.00006 -3.13914 D112 0.00165 -0.00001 -0.00016 -0.00040 -0.00056 0.00108 Item Value Threshold Converged? Maximum Force 0.002204 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.121640 0.000006 NO RMS Displacement 0.022486 0.000004 NO Predicted change in Energy=-1.153927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.667215 5.273809 7.286267 2 9 0 -1.122310 8.007389 3.904028 3 9 0 3.878523 9.683300 3.908967 4 8 0 3.112831 5.635768 4.851938 5 1 0 3.307228 5.405870 3.922735 6 7 0 5.288831 7.462665 0.945870 7 7 0 4.402742 6.038738 2.447259 8 7 0 4.985205 7.086909 3.077942 9 7 0 2.049364 7.520429 8.464468 10 7 0 -0.470763 9.379905 15.410089 11 6 0 4.609133 6.311646 1.171742 12 6 0 5.502380 7.923513 2.168524 13 6 0 4.952725 7.176323 4.528723 14 6 0 3.546283 6.929705 5.042670 15 6 0 2.432957 8.021585 4.921420 16 6 0 1.068847 7.548157 4.584565 17 6 0 0.114029 8.424433 4.222385 18 6 0 0.353850 9.846293 4.399461 19 6 0 1.641884 10.235869 4.330970 20 6 0 2.664866 9.384087 4.415253 21 6 0 3.083153 7.561499 6.287700 22 6 0 2.302009 6.895803 7.350348 23 6 0 1.014815 5.493931 8.855965 24 6 0 1.320642 6.737893 9.333741 25 6 0 0.936553 7.290981 10.647124 26 6 0 0.387812 6.477418 11.647107 27 6 0 0.022093 7.010811 12.872068 28 6 0 0.208171 8.377253 13.115116 29 6 0 0.761335 9.200379 12.127617 30 6 0 1.120917 8.655281 10.905504 31 6 0 -0.166462 8.934519 14.382911 32 1 0 4.256120 5.658607 0.387155 33 1 0 6.017085 8.833477 2.437080 34 1 0 0.847876 6.490902 4.649044 35 1 0 -0.465879 10.473535 4.743230 36 1 0 3.719858 8.340240 6.693615 37 1 0 0.447716 4.705939 9.328875 38 1 0 0.251265 5.415381 11.479321 39 1 0 -0.400595 6.373594 13.639952 40 1 0 0.905561 10.257624 12.317877 41 1 0 1.548895 9.286270 10.136321 42 1 0 5.331305 8.153476 4.815243 43 1 0 5.598933 6.404794 4.952812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166571 0.000000 3 F 5.978265 5.274186 0.000000 4 O 2.854256 4.945659 4.225873 0.000000 5 H 3.744386 5.137028 4.315435 0.976761 0.000000 6 N 7.622848 7.081677 3.962339 4.830102 4.125394 7 N 5.611080 6.043506 3.961594 2.758394 1.943631 8 N 5.657418 6.231488 2.942209 2.959502 2.520946 9 N 2.565443 5.576222 5.364366 4.211091 5.165358 10 N 9.350266 11.605937 12.299763 11.761602 12.728924 11 C 6.864357 6.571938 4.403890 4.029835 3.175429 12 C 6.922479 6.848762 2.960221 4.259628 3.772860 13 C 4.692354 6.163356 2.796952 2.421360 2.491864 14 C 3.362531 4.924802 2.996323 1.377873 1.906168 15 C 3.705284 3.698002 2.424051 2.481770 2.933205 16 C 3.581884 2.339914 3.592986 2.811866 3.168242 17 C 4.661136 1.343061 3.981758 4.143163 4.404320 18 C 5.564727 2.409579 3.562369 5.054229 5.354163 19 C 5.775505 3.576196 2.342216 4.857574 5.125322 20 C 5.111987 4.061940 1.348636 3.800166 4.059731 21 C 2.869763 4.854548 3.285275 2.402235 3.207804 22 C 1.742967 4.983845 4.700920 2.913276 3.870259 23 C 1.714069 5.950333 7.086920 4.522613 5.440558 24 C 2.540827 6.087809 6.681793 4.951079 5.916062 25 C 3.987256 7.086714 7.731827 6.407816 7.375036 26 C 4.701327 8.035954 9.074225 7.369426 8.326892 27 C 6.076576 9.095525 10.116889 8.704361 9.667394 28 C 6.762815 9.314029 9.996521 9.177849 10.145598 29 C 6.298988 8.520492 8.803198 8.436321 9.391484 30 C 4.983139 7.380549 7.590307 7.052011 8.006104 31 C 8.193017 10.563154 11.252826 10.605422 11.572950 32 H 7.378905 6.841979 5.361334 4.608895 3.669414 33 H 7.423423 7.335211 2.731684 4.948896 4.615083 34 H 3.017876 2.595460 4.463625 2.429495 2.784463 35 H 6.168815 2.686455 4.493807 6.018553 6.371090 36 H 3.737322 5.598141 3.095683 3.327826 4.056916 37 H 2.445793 6.541676 8.119112 5.292484 6.155734 38 H 4.427941 8.123440 9.417134 7.222142 8.151134 39 H 6.771608 9.898403 11.133601 9.493037 10.445513 40 H 7.122894 8.942521 8.937456 9.053941 9.989291 41 H 4.923074 6.900171 6.660687 6.610354 7.533784 42 H 5.274846 6.519264 2.296144 3.355864 3.527435 43 H 4.709834 6.988803 3.846820 2.604281 2.703853 6 7 8 9 10 6 N 0.000000 7 N 2.250975 0.000000 8 N 2.186118 1.354875 0.000000 9 N 8.186989 6.628771 6.149939 0.000000 10 N 15.686375 14.246032 13.678716 7.619078 0.000000 11 C 1.355674 1.320613 2.091904 7.822878 15.425631 12 C 1.323958 2.199835 1.339560 7.191989 14.599267 13 C 3.609957 2.434968 1.453896 4.902857 12.356138 14 C 4.483781 2.874631 2.440362 3.781325 11.385232 15 C 4.926805 3.732722 3.284204 3.598817 10.967625 16 C 5.572761 4.238074 4.221435 4.001978 11.086825 17 C 6.199929 5.218781 5.179486 4.749527 11.243649 18 C 6.477885 5.890848 5.550681 4.980832 11.051310 19 C 5.696471 5.365316 4.760654 4.962404 11.311182 20 C 4.755383 4.252596 3.528370 4.499800 11.433224 21 C 5.780132 4.336946 3.761061 2.410129 9.957656 22 C 7.089413 5.402585 5.048714 1.302018 8.877976 23 C 9.203951 7.269552 7.189375 2.308735 7.763008 24 C 9.307426 7.577057 7.258501 1.378054 6.863773 25 C 10.634196 8.990015 8.586369 2.460688 5.387948 26 C 11.811315 10.047353 9.743617 3.738692 4.829246 27 C 13.045186 11.349522 10.980126 4.878163 3.506717 28 C 13.218930 11.698985 11.190616 5.074709 2.594834 29 C 12.188082 10.815043 10.208058 4.230829 3.510686 30 C 10.862235 9.442383 8.869230 2.847554 4.832164 31 C 14.576716 13.104311 12.560082 6.475917 1.160200 32 H 2.152506 2.100006 3.132403 8.577828 16.182708 33 H 2.152484 3.227502 2.127436 7.334597 14.515155 34 H 5.863437 4.205875 4.465543 4.130492 11.219860 35 H 7.523428 6.974409 6.629988 5.375397 10.722777 36 H 6.022324 4.877990 4.030513 2.568766 9.727237 37 H 10.065321 8.048306 8.082820 3.351691 7.724683 38 H 11.854198 9.959994 9.787101 4.093132 5.629362 39 H 13.953327 12.184439 11.877361 5.839791 3.489443 40 H 12.503894 11.289746 10.586468 4.863052 3.496632 41 H 10.088461 8.821144 8.152676 2.482691 5.648046 42 H 3.930784 3.307823 2.067744 4.948609 12.141619 43 H 4.155820 2.800476 2.087362 5.116230 12.451793 11 12 13 14 15 11 C 0.000000 12 C 2.095132 0.000000 13 C 3.483538 2.535932 0.000000 14 C 4.061494 3.615894 1.517577 0.000000 15 C 4.660442 4.124247 2.686616 1.564096 0.000000 16 C 5.070497 5.063039 3.902035 2.594230 1.482701 17 C 5.828915 5.788229 5.006455 3.832420 2.455273 18 C 6.404634 5.931402 5.319313 4.371707 2.815082 19 C 5.846779 4.992655 4.512382 3.881233 2.424352 20 C 4.872415 3.902891 3.181413 2.682263 1.471869 21 C 5.483044 4.790754 2.595700 1.470970 1.581504 22 C 6.621120 6.176558 3.881566 2.621973 2.680340 23 C 8.522621 8.412074 6.087906 4.796978 4.886799 24 C 8.809885 8.380511 6.039242 4.837722 4.727968 25 C 10.209300 9.650572 7.319674 6.192828 5.962943 26 C 11.295145 10.867085 8.485181 7.334786 7.197356 27 C 12.586794 12.059537 9.692777 8.586382 8.369392 28 C 12.894936 12.168090 9.883277 8.854533 8.497813 29 C 11.965849 11.103668 8.911103 7.944078 7.490871 30 C 10.602189 9.801405 7.585078 6.575168 6.158919 31 C 14.290583 13.503672 11.242880 10.249090 9.854452 32 H 1.080118 3.139465 4.465569 4.877846 5.428366 33 H 3.153259 1.079388 2.872976 4.064273 4.435886 34 H 5.125507 5.465324 4.163420 2.762045 2.220284 35 H 7.472122 6.982252 6.346565 5.361515 3.800930 36 H 5.949545 4.881342 2.749804 2.178384 2.213217 37 H 9.297016 9.336650 7.031313 5.737404 5.861770 38 H 11.226775 10.979794 8.574115 7.387881 7.386348 39 H 13.437167 12.993884 10.597967 9.476305 9.314380 40 H 12.390460 11.383681 9.302950 8.424790 7.876571 41 H 9.928601 8.998497 6.890798 5.957200 5.438399 42 H 4.145958 2.662193 1.086390 2.176153 2.903290 43 H 3.909587 3.173025 1.092105 2.120608 3.555053 16 17 18 19 20 16 C 0.000000 17 C 1.345627 0.000000 18 C 2.413900 1.452775 0.000000 19 C 2.759797 2.372221 1.347402 0.000000 20 C 2.438561 2.732198 2.356837 1.333840 0.000000 21 C 2.637855 3.718317 4.029246 3.613628 2.646290 22 C 3.097711 4.111949 4.605263 4.550654 3.864972 23 C 4.740003 5.556017 6.264213 6.584435 6.129919 24 C 4.824376 5.516003 5.911341 6.112835 5.744632 25 C 6.069454 6.575602 6.775136 7.004546 6.797380 26 C 7.175639 7.680646 7.992424 8.320127 8.119939 27 C 8.370612 8.764919 8.940642 9.272274 9.172481 28 C 8.613853 8.893355 8.839793 9.092371 9.095970 29 C 7.728004 7.969555 7.765800 7.914248 7.945926 30 C 6.417376 6.762485 6.658491 6.781900 6.711058 31 C 9.972742 10.177188 10.038493 10.295880 10.371728 32 H 5.598871 6.286151 6.990209 6.583255 5.712868 33 H 5.545159 6.180671 6.078566 4.969498 3.931121 34 H 1.082023 2.111661 3.400735 3.841406 3.424417 35 H 3.307325 2.192349 1.087919 2.160812 3.331071 36 H 3.478986 4.372193 4.342965 3.673347 2.719110 37 H 5.565293 6.325724 7.122582 7.548856 7.137542 38 H 7.263252 7.857248 8.352719 8.733261 8.454416 39 H 9.248724 9.652013 9.900277 10.283289 10.176207 40 H 8.195852 8.338112 7.948263 8.020806 8.143076 41 H 5.837250 6.146238 5.886707 5.883238 5.829715 42 H 4.311400 5.257839 5.273857 4.264119 2.963831 43 H 4.686636 5.890385 6.297698 5.542748 4.215910 21 22 23 24 25 21 C 0.000000 22 C 1.477349 0.000000 23 C 3.892152 2.426725 0.000000 24 C 3.614296 2.218527 1.367202 0.000000 25 C 4.866791 3.590177 2.538457 1.475943 0.000000 26 C 6.096174 4.722428 3.025038 2.507924 1.401059 27 C 7.281981 5.975000 4.406303 3.778951 2.421798 28 C 7.452824 6.309627 5.206207 4.268945 2.793118 29 C 6.494721 5.523319 4.950326 3.765954 2.422471 30 C 5.135255 4.138825 3.769085 2.487309 1.400737 31 C 8.830494 7.727008 6.616660 5.703575 4.227761 32 H 6.309777 7.337252 9.069395 9.477515 10.906473 33 H 5.005313 6.457289 8.796440 8.603021 9.777317 34 H 2.971168 3.094430 4.326663 4.714965 6.051856 35 H 4.843653 5.220962 6.625973 6.182190 6.852112 36 H 1.084711 2.127908 4.482688 3.910756 4.947521 37 H 4.934419 3.485466 1.079896 2.211529 2.942649 38 H 6.291132 4.842067 2.733345 2.737904 2.163341 39 H 8.222118 6.865558 5.065937 4.651755 3.403906 40 H 6.955144 6.158591 5.889783 4.633127 3.404900 41 H 4.487836 3.747421 4.038118 2.681504 2.148735 42 H 2.751864 4.145496 6.483263 6.205330 7.353135 43 H 3.073929 4.105968 6.089204 6.132476 7.412712 26 27 28 29 30 26 C 0.000000 27 C 1.385203 0.000000 28 C 2.407633 1.400308 0.000000 29 C 2.790148 2.427940 1.399528 0.000000 30 C 2.414643 2.789098 2.406821 1.385638 0.000000 31 C 3.718761 2.453335 1.434642 2.453128 3.718558 32 H 11.934018 13.252490 13.630038 12.751319 11.377400 33 H 11.048272 12.171730 12.164377 11.030142 9.783579 34 H 7.013183 8.280722 8.697237 7.954736 6.625888 35 H 8.022547 8.849101 8.656629 7.593166 6.617976 36 H 6.253776 7.322166 7.319083 6.246685 4.959209 37 H 2.918206 4.248271 5.279352 5.303896 4.305376 38 H 1.083846 2.130179 3.383840 3.873845 3.403309 39 H 2.145646 1.083677 2.158865 3.409978 3.872763 40 H 3.874009 3.410196 2.158178 1.083866 2.146783 41 H 3.394147 3.872099 3.390733 2.143103 1.083031 42 H 8.597771 9.716267 9.756253 8.686280 7.420948 43 H 8.483787 9.704793 9.978683 9.093705 7.781508 31 32 33 34 35 31 C 0.000000 32 H 15.039017 0.000000 33 H 13.451741 4.169292 0.000000 34 H 10.087037 5.520194 6.091073 0.000000 35 H 9.766355 8.028462 7.073679 4.194782 0.000000 36 H 8.636082 6.873876 4.861957 3.981031 5.086782 37 H 6.618261 9.765545 9.775033 5.024644 7.424821 38 H 4.581448 11.795515 11.255673 6.940128 8.454239 39 H 2.676778 14.065306 13.143134 9.077933 9.796195 40 H 2.676604 13.218144 11.215436 8.544151 7.700827 41 H 4.593442 10.748733 8.913364 6.198042 5.878294 42 H 11.062357 5.195032 2.566779 4.784654 6.244615 43 H 11.338697 4.817174 3.521684 4.761537 7.306198 36 37 38 39 40 36 H 0.000000 37 H 5.555146 0.000000 38 H 6.594612 2.272953 0.000000 39 H 8.312485 4.699584 2.451820 0.000000 40 H 6.574872 6.321784 4.957681 4.305765 0.000000 41 H 4.178550 4.779540 4.297822 4.955766 2.473174 42 H 2.481920 7.490516 8.815549 10.672307 8.961259 43 H 3.210493 6.969294 8.495399 10.557542 9.545481 41 42 43 41 H 0.000000 42 H 6.625989 0.000000 43 H 7.181537 1.774384 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252092 0.0641106 0.0618549 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0654402142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0312924474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.022837 -0.018583 0.012597 Rot= 1.000000 0.000368 -0.000015 -0.000705 Ang= 0.09 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 929 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2454 2231. Error on total polarization charges = 0.00991 SCF Done: E(RwB97XD) = -1754.31457918 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000263366 -0.000083932 -0.000653532 2 9 0.000157680 0.000038758 0.000247521 3 9 0.000034094 0.000674845 0.000236784 4 8 0.000952630 0.000073477 0.000309757 5 1 -0.000231826 0.000086270 -0.000686293 6 7 0.000185185 0.000264863 0.000104560 7 7 -0.000156772 -0.000591678 0.001198580 8 7 -0.000253484 -0.000798736 0.000223438 9 7 -0.000482467 -0.000250004 0.000065926 10 7 0.000172738 -0.000003583 -0.000507467 11 6 0.000339178 0.001294484 0.000705851 12 6 0.000257379 -0.001016619 -0.001133731 13 6 -0.000651395 0.000297119 -0.000727544 14 6 -0.000161867 -0.000885918 0.000048839 15 6 -0.000490585 0.001489630 -0.000776926 16 6 0.000195333 -0.000600254 0.000092720 17 6 -0.000014357 0.000799756 0.000014811 18 6 -0.000002190 -0.001645475 -0.000442210 19 6 0.000359689 0.001858337 0.000050954 20 6 -0.000761052 -0.001122587 0.000519626 21 6 0.000252658 -0.000626539 0.000457216 22 6 -0.000122332 -0.000361340 0.000616269 23 6 0.000792431 0.000232446 -0.000158374 24 6 0.000010828 0.000621245 -0.000113658 25 6 0.000008596 0.000229061 0.000021356 26 6 0.000192943 0.000595263 -0.000234968 27 6 0.000192021 0.000600916 -0.000218025 28 6 0.000025325 0.000166368 -0.000028133 29 6 -0.000221571 -0.000736944 0.000170206 30 6 -0.000035784 -0.000601273 -0.000209635 31 6 -0.000355104 -0.000067600 0.000989442 32 1 0.000025996 0.000025581 -0.000123334 33 1 -0.000039398 0.000159472 -0.000245541 34 1 -0.000149947 -0.000029131 0.000069993 35 1 -0.000070926 0.000141329 -0.000038125 36 1 0.000033023 0.000209258 0.000104199 37 1 -0.000049840 -0.000084248 0.000038750 38 1 0.000042367 -0.000244302 -0.000108831 39 1 -0.000071528 0.000077919 0.000240002 40 1 -0.000052185 0.000073455 0.000167318 41 1 0.000108201 -0.000057194 -0.000273713 42 1 -0.000008448 0.000183846 0.000089330 43 1 0.000308127 -0.000386342 -0.000103407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858337 RMS 0.000492953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384732 RMS 0.000363735 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.47D-05 DEPred=-1.15D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 5.0454D-01 2.2927D-01 Trust test= 5.60D-01 RLast= 7.64D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00685 0.00768 0.01057 0.01090 0.01181 Eigenvalues --- 0.01433 0.01535 0.01572 0.01612 0.01639 Eigenvalues --- 0.01649 0.01765 0.01787 0.01858 0.01958 Eigenvalues --- 0.02047 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02231 0.02338 0.02379 0.02412 Eigenvalues --- 0.02495 0.02503 0.02549 0.02589 0.02633 Eigenvalues --- 0.02706 0.03008 0.04510 0.04812 0.05395 Eigenvalues --- 0.06107 0.09149 0.09187 0.11513 0.12556 Eigenvalues --- 0.12889 0.15778 0.15855 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16159 0.17686 0.18037 0.20530 0.20826 Eigenvalues --- 0.22017 0.22154 0.22950 0.23043 0.23259 Eigenvalues --- 0.23481 0.23830 0.23971 0.24357 0.24562 Eigenvalues --- 0.24687 0.24971 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28380 0.30452 0.30527 0.30927 Eigenvalues --- 0.31176 0.33108 0.33432 0.34498 0.34903 Eigenvalues --- 0.34989 0.35051 0.35116 0.35271 0.35308 Eigenvalues --- 0.35395 0.35425 0.35518 0.35681 0.35813 Eigenvalues --- 0.35904 0.35948 0.36135 0.36957 0.39850 Eigenvalues --- 0.40493 0.41938 0.42547 0.45712 0.46140 Eigenvalues --- 0.46537 0.46814 0.47953 0.48554 0.49046 Eigenvalues --- 0.49638 0.50250 0.51578 0.52284 0.54073 Eigenvalues --- 0.54789 0.55251 0.57002 0.57985 0.60772 Eigenvalues --- 0.63903 0.64643 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.02197932D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63597 0.94944 -0.58541 Iteration 1 RMS(Cart)= 0.01499101 RMS(Int)= 0.00004970 Iteration 2 RMS(Cart)= 0.00010358 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00018 -0.00001 -0.00035 -0.00036 3.29337 R2 3.23912 0.00017 -0.00089 0.00049 -0.00039 3.23873 R3 2.53802 -0.00022 0.00161 -0.00029 0.00133 2.53934 R4 2.54855 0.00009 -0.00148 0.00028 -0.00120 2.54736 R5 1.84581 0.00059 -0.00265 0.00188 -0.00077 1.84504 R6 2.60380 -0.00032 0.00022 -0.00085 -0.00062 2.60318 R7 2.56185 -0.00037 0.00177 -0.00137 0.00040 2.56226 R8 2.50192 -0.00102 0.00321 -0.00248 0.00073 2.50264 R9 2.56034 -0.00073 0.00145 -0.00259 -0.00114 2.55920 R10 2.49560 0.00028 -0.00078 0.00080 0.00002 2.49562 R11 2.53140 0.00056 -0.00215 0.00144 -0.00070 2.53070 R12 2.74746 -0.00068 0.00048 -0.00027 0.00021 2.74767 R13 2.46046 -0.00023 0.00070 -0.00025 0.00045 2.46091 R14 2.60415 -0.00086 0.00196 -0.00225 -0.00029 2.60385 R15 2.19246 -0.00050 0.00050 -0.00035 0.00014 2.19260 R16 2.04113 0.00007 0.00003 -0.00021 -0.00018 2.04095 R17 2.03975 0.00005 -0.00041 0.00023 -0.00018 2.03956 R18 2.86781 -0.00009 0.00014 -0.00054 -0.00040 2.86740 R19 2.05298 0.00018 -0.00124 0.00121 -0.00003 2.05295 R20 2.06378 0.00042 -0.00153 0.00133 -0.00019 2.06359 R21 2.95571 0.00138 0.00314 0.00063 0.00377 2.95948 R22 2.77973 0.00043 -0.00170 0.00056 -0.00116 2.77857 R23 2.80190 -0.00012 -0.00109 -0.00044 -0.00155 2.80035 R24 2.78143 0.00023 0.00046 -0.00247 -0.00200 2.77942 R25 2.98861 -0.00002 0.00009 0.00168 0.00179 2.99040 R26 2.54287 -0.00002 0.00000 -0.00006 -0.00006 2.54280 R27 2.04473 0.00006 -0.00007 -0.00006 -0.00013 2.04460 R28 2.74535 -0.00066 -0.00086 -0.00075 -0.00160 2.74375 R29 2.54622 0.00036 0.00112 0.00100 0.00213 2.54835 R30 2.05587 0.00012 -0.00033 0.00029 -0.00004 2.05583 R31 2.52059 0.00048 0.00124 0.00112 0.00237 2.52296 R32 2.79178 -0.00014 0.00016 -0.00024 -0.00007 2.79171 R33 2.04981 0.00021 -0.00075 0.00060 -0.00016 2.04965 R34 2.58364 0.00016 -0.00027 0.00046 0.00019 2.58383 R35 2.04071 0.00010 -0.00033 0.00014 -0.00019 2.04052 R36 2.78913 0.00002 0.00003 0.00019 0.00022 2.78935 R37 2.64762 -0.00034 0.00088 -0.00072 0.00016 2.64778 R38 2.64701 -0.00067 0.00141 -0.00172 -0.00031 2.64670 R39 2.61765 0.00037 -0.00074 0.00103 0.00029 2.61794 R40 2.04817 0.00025 -0.00086 0.00063 -0.00023 2.04794 R41 2.64620 -0.00052 0.00117 -0.00132 -0.00015 2.64605 R42 2.04785 0.00015 -0.00058 0.00039 -0.00019 2.04766 R43 2.64473 -0.00031 0.00076 -0.00079 -0.00004 2.64469 R44 2.71108 0.00045 -0.00113 0.00120 0.00006 2.71114 R45 2.61848 0.00047 -0.00088 0.00123 0.00035 2.61883 R46 2.04821 0.00010 -0.00045 0.00021 -0.00024 2.04797 R47 2.04663 0.00020 -0.00066 0.00063 -0.00003 2.04660 A1 1.55624 -0.00062 0.00281 -0.00311 -0.00028 1.55596 A2 1.86514 -0.00016 0.00099 -0.00203 -0.00104 1.86410 A3 1.79522 -0.00051 0.00504 -0.00675 -0.00171 1.79351 A4 1.79521 -0.00080 0.00401 -0.00535 -0.00133 1.79389 A5 1.91040 0.00022 0.00062 0.00052 0.00115 1.91155 A6 2.09725 -0.00124 -0.00008 -0.00089 -0.00098 2.09627 A7 2.27530 0.00101 -0.00048 0.00031 -0.00017 2.27513 A8 1.94975 0.00004 0.00001 -0.00048 -0.00045 1.94931 A9 1.99845 0.00084 -0.00611 0.00771 0.00161 2.00005 A10 2.16056 -0.00053 0.00386 -0.00460 -0.00074 2.15982 A11 2.12418 -0.00031 0.00225 -0.00311 -0.00086 2.12331 A12 1.92547 0.00024 -0.00355 0.00384 0.00028 1.92575 A13 2.21446 -0.00039 0.00325 -0.00349 -0.00026 2.21420 A14 2.14325 0.00015 0.00033 -0.00034 -0.00003 2.14322 A15 1.92692 -0.00052 -0.00405 0.00319 -0.00084 1.92608 A16 1.88673 0.00067 0.00425 -0.00177 0.00248 1.88921 A17 1.90797 -0.00050 -0.00103 -0.00086 -0.00189 1.90608 A18 1.96038 0.00024 0.00421 -0.00280 0.00141 1.96179 A19 1.87765 0.00010 -0.00200 0.00114 -0.00084 1.87681 A20 1.90373 -0.00002 -0.00157 0.00113 -0.00045 1.90328 A21 1.97934 -0.00114 -0.00057 0.00045 -0.00015 1.97919 A22 2.00525 0.00044 -0.00679 0.00656 -0.00022 2.00503 A23 2.00585 0.00043 0.00198 -0.00184 0.00014 2.00600 A24 2.11762 0.00062 0.00694 -0.00874 -0.00181 2.11581 A25 2.10440 0.00062 -0.00107 0.00319 0.00212 2.10651 A26 2.03709 -0.00064 -0.00217 0.00104 -0.00114 2.03595 A27 2.16606 0.00074 0.00721 -0.00520 0.00200 2.16806 A28 1.94164 0.00007 -0.00136 0.00237 0.00100 1.94265 A29 2.07330 -0.00016 -0.00237 0.00239 0.00002 2.07333 A30 2.09626 -0.00004 0.00001 -0.00180 -0.00178 2.09448 A31 2.10138 -0.00024 0.00159 -0.00220 -0.00063 2.10075 A32 2.07869 0.00024 -0.00168 0.00204 0.00037 2.07907 A33 2.10299 0.00000 0.00009 0.00016 0.00026 2.10325 A34 2.11154 -0.00018 0.00049 -0.00173 -0.00124 2.11031 A35 2.07689 -0.00011 -0.00003 -0.00045 -0.00049 2.07640 A36 2.07991 0.00028 -0.00005 0.00164 0.00159 2.08150 A37 2.02038 0.00065 -0.00050 0.00359 0.00307 2.02344 A38 2.06965 -0.00027 0.00075 -0.00186 -0.00118 2.06847 A39 2.17687 -0.00039 0.00128 -0.00279 -0.00157 2.17530 A40 2.14755 -0.00101 -0.00063 -0.00445 -0.00506 2.14249 A41 2.06720 0.00050 0.00376 -0.00441 -0.00068 2.06652 A42 2.12326 -0.00093 -0.00369 0.00144 -0.00229 2.12097 A43 2.08522 0.00046 0.00095 0.00289 0.00382 2.08904 A44 2.19167 -0.00062 -0.00049 0.00093 0.00046 2.19213 A45 2.02671 0.00050 -0.00213 0.00173 -0.00041 2.02630 A46 2.13544 -0.00032 -0.00364 0.00217 -0.00148 2.13396 A47 1.93452 0.00003 0.00265 -0.00395 -0.00129 1.93322 A48 1.94410 0.00007 0.00181 -0.00097 0.00084 1.94494 A49 1.99022 0.00048 -0.00208 0.00252 0.00047 1.99068 A50 2.19624 -0.00002 -0.00007 -0.00015 -0.00022 2.19601 A51 2.09661 -0.00046 0.00219 -0.00243 -0.00024 2.09637 A52 1.93021 0.00040 -0.00226 0.00259 0.00034 1.93055 A53 2.10274 -0.00021 0.00066 -0.00166 -0.00101 2.10173 A54 2.25023 -0.00019 0.00158 -0.00092 0.00066 2.25089 A55 1.99821 -0.00029 0.00162 -0.00167 -0.00004 1.99817 A56 2.07846 -0.00017 0.00102 -0.00093 0.00008 2.07854 A57 2.20646 0.00046 -0.00261 0.00257 -0.00004 2.20642 A58 2.11700 0.00039 -0.00218 0.00215 -0.00003 2.11697 A59 2.08849 -0.00015 0.00091 -0.00086 0.00005 2.08854 A60 2.07769 -0.00024 0.00128 -0.00130 -0.00002 2.07767 A61 2.10712 0.00016 -0.00076 0.00075 -0.00001 2.10711 A62 2.10348 -0.00018 0.00118 -0.00092 0.00026 2.10374 A63 2.07254 0.00001 -0.00041 0.00016 -0.00025 2.07229 A64 2.08766 0.00021 -0.00122 0.00100 -0.00022 2.08745 A65 2.09807 0.00011 -0.00120 0.00100 -0.00020 2.09787 A66 2.09744 -0.00033 0.00242 -0.00200 0.00042 2.09786 A67 2.09899 -0.00050 0.00265 -0.00224 0.00042 2.09941 A68 2.09177 0.00011 -0.00110 0.00090 -0.00020 2.09156 A69 2.09242 0.00038 -0.00155 0.00134 -0.00022 2.09221 A70 2.08693 0.00035 -0.00200 0.00159 -0.00041 2.08652 A71 2.09721 -0.00034 0.00251 -0.00196 0.00055 2.09776 A72 2.09904 -0.00001 -0.00051 0.00037 -0.00014 2.09891 A73 2.10795 0.00001 0.00005 0.00018 0.00024 2.10819 A74 2.08113 -0.00023 0.00196 -0.00164 0.00032 2.08145 A75 2.09411 0.00022 -0.00202 0.00146 -0.00056 2.09355 A76 3.13664 0.00045 0.00403 0.00395 0.00798 3.14462 A77 3.14205 -0.00003 -0.00048 -0.00006 -0.00055 3.14151 D1 0.01307 -0.00027 -0.00994 0.00804 -0.00191 0.01116 D2 3.13777 -0.00018 -0.00574 0.00399 -0.00174 3.13602 D3 -0.01442 0.00028 0.00931 -0.00719 0.00213 -0.01229 D4 3.12317 0.00006 0.00575 -0.00503 0.00072 3.12389 D5 -0.84392 -0.00026 0.00026 -0.00514 -0.00487 -0.84878 D6 1.69799 -0.00015 0.00219 -0.01091 -0.00869 1.68930 D7 2.92026 -0.00034 0.00029 -0.00887 -0.00861 2.91164 D8 -0.00668 -0.00009 -0.00033 -0.00043 -0.00077 -0.00744 D9 3.13379 0.00004 0.00219 -0.00202 0.00017 3.13396 D10 0.00695 -0.00003 -0.00370 0.00376 0.00007 0.00702 D11 -3.13890 0.00012 -0.00495 0.00386 -0.00111 -3.14000 D12 0.00098 -0.00018 -0.00617 0.00518 -0.00099 -0.00001 D13 3.12160 -0.00009 -0.00351 0.00270 -0.00081 3.12079 D14 0.00362 0.00017 0.00403 -0.00293 0.00111 0.00473 D15 -3.13687 0.00004 0.00157 -0.00137 0.00019 -3.13668 D16 -0.00527 0.00013 0.00648 -0.00589 0.00059 -0.00468 D17 3.14037 -0.00001 0.00770 -0.00598 0.00171 -3.14110 D18 -3.12305 0.00007 0.00344 -0.00306 0.00039 -3.12266 D19 0.02259 -0.00007 0.00467 -0.00314 0.00151 0.02410 D20 -0.83867 0.00040 0.01113 -0.00092 0.01022 -0.82845 D21 -2.98935 -0.00001 0.00567 0.00170 0.00737 -2.98198 D22 1.22359 -0.00009 0.00569 0.00186 0.00754 1.23113 D23 2.27696 0.00049 0.01445 -0.00399 0.01046 2.28742 D24 0.12628 0.00008 0.00898 -0.00138 0.00761 0.13389 D25 -1.94396 0.00000 0.00901 -0.00122 0.00778 -1.93618 D26 -0.00780 0.00018 0.00761 -0.00649 0.00112 -0.00668 D27 -3.13356 0.00009 0.00369 -0.00272 0.00097 -3.13259 D28 -0.00379 0.00004 -0.00015 0.00074 0.00059 -0.00320 D29 -3.13531 0.00000 -0.00377 0.00427 0.00049 -3.13482 D30 1.18035 -0.00081 -0.00563 -0.01423 -0.01986 1.16049 D31 -1.31855 -0.00080 -0.00226 -0.01417 -0.01643 -1.33498 D32 -2.62261 -0.00085 -0.00441 -0.01231 -0.01672 -2.63933 D33 -2.99559 -0.00016 -0.00017 -0.01615 -0.01632 -3.01192 D34 0.78869 -0.00015 0.00320 -0.01609 -0.01289 0.77580 D35 -0.51537 -0.00020 0.00105 -0.01424 -0.01318 -0.52855 D36 -0.90040 0.00003 -0.00089 -0.01569 -0.01658 -0.91698 D37 2.88388 0.00004 0.00249 -0.01564 -0.01315 2.87073 D38 1.57983 -0.00001 0.00034 -0.01378 -0.01344 1.56638 D39 -0.02740 0.00005 0.00707 -0.00699 0.00006 -0.02734 D40 -2.57882 -0.00028 0.00062 -0.00443 -0.00383 -2.58265 D41 2.46272 -0.00050 0.00580 -0.00922 -0.00341 2.45931 D42 -0.08870 -0.00083 -0.00065 -0.00666 -0.00729 -0.09599 D43 0.08231 -0.00016 0.00526 -0.00624 -0.00098 0.08133 D44 2.66929 -0.00021 0.00404 -0.00293 0.00112 2.67042 D45 -2.38857 0.00042 0.00495 -0.00902 -0.00408 -2.39265 D46 0.19842 0.00038 0.00373 -0.00571 -0.00197 0.19644 D47 -2.92868 -0.00026 -0.00616 0.00753 0.00137 -2.92730 D48 0.22954 -0.00023 -0.00630 0.00720 0.00090 0.23045 D49 -0.30422 0.00030 0.00239 0.00283 0.00522 -0.29900 D50 2.85399 0.00032 0.00226 0.00250 0.00475 2.85874 D51 2.24177 0.00011 -0.00324 0.00669 0.00346 2.24523 D52 -0.88319 0.00013 -0.00338 0.00637 0.00298 -0.88021 D53 0.11034 -0.00028 -0.00278 -0.00479 -0.00758 0.10276 D54 3.12279 -0.00007 0.00512 -0.00540 -0.00028 3.12252 D55 -2.46870 -0.00037 -0.00850 -0.00213 -0.01064 -2.47934 D56 0.54376 -0.00016 -0.00060 -0.00274 -0.00333 0.54042 D57 1.27736 -0.00013 -0.00186 -0.00770 -0.00956 1.26780 D58 -1.99337 0.00008 0.00603 -0.00831 -0.00226 -1.99563 D59 -0.20635 -0.00031 -0.00310 -0.00050 -0.00359 -0.20994 D60 -2.55681 -0.00008 -0.00524 0.00360 -0.00164 -2.55845 D61 2.28623 -0.00048 -0.00980 0.00532 -0.00449 2.28174 D62 -0.06424 -0.00025 -0.01195 0.00942 -0.00254 -0.06677 D63 3.13179 0.00008 -0.00509 0.00549 0.00039 3.13218 D64 -0.19592 -0.00001 -0.00262 0.00217 -0.00046 -0.19638 D65 -0.02666 0.00006 -0.00497 0.00585 0.00087 -0.02579 D66 2.92881 -0.00003 -0.00250 0.00252 0.00002 2.92883 D67 -2.81876 -0.00020 0.00338 -0.00937 -0.00600 -2.82476 D68 0.50657 -0.00007 -0.00443 -0.00316 -0.00760 0.49898 D69 0.50522 -0.00010 0.00090 -0.00597 -0.00508 0.50014 D70 -2.45263 0.00003 -0.00690 0.00024 -0.00667 -2.45931 D71 -0.26957 0.00027 0.00098 0.00579 0.00674 -0.26283 D72 2.67555 0.00016 0.00924 -0.00068 0.00854 2.68409 D73 2.74201 0.00025 0.00749 -0.00208 0.00538 2.74739 D74 -0.26617 -0.00008 -0.00130 -0.00101 -0.00230 -0.26847 D75 -0.09000 -0.00001 -0.00471 0.01090 0.00620 -0.08380 D76 3.03375 0.00010 -0.00030 0.00668 0.00638 3.04013 D77 1.23751 0.00015 -0.00499 0.01230 0.00731 1.24482 D78 -1.92192 0.00026 -0.00058 0.00807 0.00749 -1.91443 D79 -2.69897 -0.00010 -0.00252 0.00703 0.00451 -2.69446 D80 0.42478 0.00001 0.00189 0.00280 0.00469 0.42947 D81 0.01355 -0.00025 -0.00732 0.00531 -0.00201 0.01153 D82 -3.13898 -0.00021 -0.00336 0.00146 -0.00190 -3.14089 D83 -3.12361 0.00000 -0.00337 0.00292 -0.00045 -3.12406 D84 0.00704 0.00004 0.00060 -0.00093 -0.00034 0.00671 D85 -2.96071 0.00004 0.00151 -0.00073 0.00078 -2.95993 D86 0.18141 0.00003 0.00165 -0.00111 0.00055 0.18196 D87 0.19227 -0.00000 -0.00263 0.00329 0.00066 0.19294 D88 -2.94879 -0.00001 -0.00248 0.00291 0.00043 -2.94836 D89 -3.13301 0.00001 -0.00021 0.00003 -0.00019 -3.13320 D90 0.01984 0.00002 -0.00110 0.00078 -0.00031 0.01953 D91 0.00805 0.00001 -0.00036 0.00040 0.00004 0.00809 D92 -3.12228 0.00003 -0.00124 0.00116 -0.00008 -3.12236 D93 3.13505 -0.00001 0.00048 -0.00030 0.00018 3.13523 D94 -0.00519 -0.00001 0.00066 -0.00020 0.00046 -0.00473 D95 -0.00603 -0.00001 0.00063 -0.00067 -0.00004 -0.00607 D96 3.13692 -0.00001 0.00080 -0.00057 0.00024 3.13716 D97 -0.00461 -0.00000 -0.00010 0.00004 -0.00006 -0.00468 D98 -3.14043 0.00000 -0.00033 0.00032 -0.00000 -3.14043 D99 3.12591 -0.00002 0.00078 -0.00072 0.00006 3.12598 D100 -0.00990 -0.00001 0.00056 -0.00043 0.00012 -0.00978 D101 -0.00094 -0.00000 0.00031 -0.00023 0.00009 -0.00085 D102 -3.13953 0.00000 -0.00007 0.00022 0.00015 -3.13938 D103 3.13488 -0.00001 0.00052 -0.00050 0.00002 3.13491 D104 -0.00371 -0.00000 0.00014 -0.00005 0.00009 -0.00362 D105 0.00293 0.00000 -0.00005 -0.00003 -0.00009 0.00284 D106 -3.14051 0.00001 -0.00040 0.00035 -0.00006 -3.14056 D107 3.14152 -0.00000 0.00033 -0.00048 -0.00015 3.14137 D108 -0.00191 -0.00000 -0.00002 -0.00010 -0.00012 -0.00204 D109 0.00060 0.00001 -0.00042 0.00049 0.00006 0.00067 D110 3.14083 0.00000 -0.00060 0.00038 -0.00021 3.14062 D111 -3.13914 0.00000 -0.00007 0.00011 0.00003 -3.13911 D112 0.00108 0.00000 -0.00025 0.00000 -0.00025 0.00084 Item Value Threshold Converged? Maximum Force 0.001385 0.000002 NO RMS Force 0.000364 0.000001 NO Maximum Displacement 0.076195 0.000006 NO RMS Displacement 0.014960 0.000004 NO Predicted change in Energy=-8.691872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679770 5.274381 7.284847 2 9 0 -1.119731 8.017616 3.912092 3 9 0 3.880358 9.705341 3.934635 4 8 0 3.116880 5.646616 4.847154 5 1 0 3.302994 5.423858 3.914951 6 7 0 5.284322 7.426009 0.934937 7 7 0 4.396606 6.024993 2.458776 8 7 0 4.983677 7.079774 3.072646 9 7 0 2.052381 7.522341 8.464413 10 7 0 -0.484161 9.379292 15.403229 11 6 0 4.600779 6.280819 1.179357 12 6 0 5.501930 7.902093 2.151437 13 6 0 4.954205 7.188982 4.522246 14 6 0 3.550609 6.939507 5.041933 15 6 0 2.435573 8.033066 4.925923 16 6 0 1.072373 7.559340 4.589403 17 6 0 0.117033 8.436092 4.229887 18 6 0 0.354082 9.857237 4.409478 19 6 0 1.641830 10.252766 4.347932 20 6 0 2.664578 9.398469 4.429428 21 6 0 3.089599 7.566711 6.289341 22 6 0 2.308934 6.898297 7.350580 23 6 0 1.026763 5.491129 8.854535 24 6 0 1.325977 6.736705 9.332583 25 6 0 0.937167 7.288203 10.645376 26 6 0 0.391416 6.471966 11.644933 27 6 0 0.021383 7.003788 12.869452 28 6 0 0.200219 8.371180 13.112139 29 6 0 0.750240 9.197165 12.125300 30 6 0 1.114115 8.653333 10.903682 31 6 0 -0.178694 8.926773 14.379433 32 1 0 4.243623 5.618286 0.404800 33 1 0 6.021342 8.813033 2.406915 34 1 0 0.852176 6.501842 4.651362 35 1 0 -0.469177 10.482277 4.748731 36 1 0 3.726707 8.344560 6.696112 37 1 0 0.463050 4.700109 9.326213 38 1 0 0.260412 5.409306 11.477461 39 1 0 -0.398866 6.364444 13.636763 40 1 0 0.888856 10.255107 12.315123 41 1 0 1.539500 9.286697 10.135038 42 1 0 5.328996 8.170939 4.797026 43 1 0 5.605170 6.425554 4.953399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.170883 0.000000 3 F 5.974941 5.277292 0.000000 4 O 2.854153 4.944174 4.229520 0.000000 5 H 3.743448 5.127191 4.320282 0.976352 0.000000 6 N 7.612074 7.086984 4.020529 4.813470 4.100580 7 N 5.588880 6.042569 3.998703 2.735913 1.917758 8 N 5.649592 6.231838 2.975556 2.947499 2.505241 9 N 2.565841 5.570567 5.350315 4.211420 5.163843 10 N 9.350990 11.588976 12.275341 11.761424 12.726687 11 C 6.842677 6.573321 4.453977 4.007107 3.146761 12 C 6.918503 6.852711 3.010148 4.247650 3.753259 13 C 4.692504 6.160489 2.798302 2.420790 2.492182 14 C 3.362045 4.924524 2.997446 1.377544 1.904887 15 C 3.707574 3.697064 2.422098 2.483048 2.929582 16 C 3.585442 2.339677 3.594276 2.811576 3.160830 17 C 4.665978 1.343763 3.982560 4.142618 4.395804 18 C 5.570258 2.409091 3.561345 5.055091 5.347476 19 C 5.780245 3.579395 2.341260 4.862264 5.124968 20 C 5.111886 4.061452 1.348003 3.802036 4.058300 21 C 2.869396 4.855213 3.277755 2.401544 3.205478 22 C 1.742777 4.983154 4.692286 2.913180 3.868549 23 C 1.713861 5.951329 7.078701 4.522374 5.439233 24 C 2.541020 6.083087 6.668996 4.951232 5.914635 25 C 3.987492 7.078134 7.716150 6.408223 7.373706 26 C 4.701532 8.029286 9.059587 7.370152 8.326370 27 C 6.076916 9.086490 10.100546 8.705244 9.666863 28 C 6.762882 9.300976 9.977475 9.178243 10.144072 29 C 6.299385 8.505582 8.783102 8.436752 9.389581 30 C 4.983297 7.367261 7.571423 7.052159 8.003941 31 C 8.193107 10.548808 11.232804 10.605875 11.571429 32 H 7.350283 6.842766 5.412551 4.583106 3.639195 33 H 7.427351 7.341197 2.777400 4.941343 4.598924 34 H 3.021062 2.594708 4.466094 2.428710 2.776844 35 H 6.178353 2.682861 4.492755 6.021056 6.364910 36 H 3.736651 5.598716 3.082384 3.327076 4.055231 37 H 2.444866 6.543986 8.111686 5.291564 6.153930 38 H 4.428407 8.120523 9.405006 7.223343 8.151630 39 H 6.771691 9.890493 11.117762 9.493838 10.445195 40 H 7.122981 8.924781 8.915375 9.053885 9.986588 41 H 4.923611 6.885284 6.640774 6.610600 7.531330 42 H 5.281681 6.510968 2.279618 3.356811 3.525507 43 H 4.708462 6.988797 3.843157 2.609525 2.716944 6 7 8 9 10 6 N 0.000000 7 N 2.252326 0.000000 8 N 2.186336 1.354271 0.000000 9 N 8.194372 6.618543 6.153008 0.000000 10 N 15.697841 14.234889 13.683140 7.617709 0.000000 11 C 1.355888 1.320624 2.090331 7.817145 15.419977 12 C 1.324343 2.199933 1.339187 7.203975 14.615930 13 C 3.610256 2.433864 1.454007 4.906362 12.359979 14 C 4.484402 2.867881 2.439559 3.781237 11.383690 15 C 4.940836 3.736953 3.291843 3.595634 10.959522 16 C 5.577940 4.236073 4.222420 3.997185 11.075823 17 C 6.211106 5.221588 5.182955 4.744653 11.229187 18 C 6.503121 5.901977 5.561885 4.977796 11.036016 19 C 5.736448 5.388113 4.781440 4.956732 11.291696 20 C 4.792194 4.273608 3.549003 4.491742 11.416621 21 C 5.788458 4.331095 3.764540 2.410130 9.955911 22 C 7.091677 5.389877 5.048554 1.302258 8.877043 23 C 9.197316 7.248903 7.184094 2.308660 7.764412 24 C 9.309356 7.562045 7.258325 1.377900 6.863863 25 C 10.639989 8.976849 8.588592 2.460716 5.387949 26 C 11.813329 10.031291 9.743838 3.738690 4.831560 27 C 13.050266 11.335025 10.982146 4.878342 3.509789 28 C 13.229728 11.687960 11.195563 5.074682 2.594949 29 C 12.203242 10.807421 10.215472 4.231158 3.507383 30 C 10.875331 9.433947 8.875512 2.847722 4.829848 31 C 14.589425 13.094112 12.566022 6.475924 1.160276 32 H 2.152200 2.099436 3.130660 8.566465 16.169415 33 H 2.152616 3.227325 2.127001 7.356074 14.544635 34 H 5.857459 4.194974 4.460454 4.125684 11.210181 35 H 7.549077 6.984778 6.642282 5.378268 10.711449 36 H 6.038298 4.876902 4.038461 2.570271 9.727074 37 H 10.054288 8.024330 8.075021 3.351666 7.728007 38 H 11.851227 9.941018 9.784713 4.093230 5.632657 39 H 13.955713 12.167956 11.877880 5.839738 3.495280 40 H 12.523281 11.284757 10.595927 4.863103 3.491222 41 H 10.105826 8.816278 8.161510 2.483342 5.644255 42 H 3.933529 3.307846 2.069631 4.960505 12.155018 43 H 4.153540 2.800754 2.086023 5.113948 12.450039 11 12 13 14 15 11 C 0.000000 12 C 2.094169 0.000000 13 C 3.482037 2.535600 0.000000 14 C 4.056627 3.617899 1.517364 0.000000 15 C 4.668538 4.137326 2.686809 1.566089 0.000000 16 C 5.070768 5.067755 3.900038 2.594346 1.481883 17 C 5.835659 5.796743 5.003898 3.832575 2.454084 18 C 6.423308 5.951612 5.319158 4.373893 2.815479 19 C 5.879763 5.025000 4.515417 3.886227 2.427173 20 C 4.902202 3.934329 3.183212 2.684532 1.470808 21 C 5.481708 4.801465 2.596547 1.470355 1.582449 22 C 6.611946 6.183358 3.883481 2.621699 2.680056 23 C 8.503268 8.412574 6.089026 4.796200 4.886736 24 C 8.798140 8.388419 6.042180 4.837334 4.725507 25 C 10.200117 9.662345 7.323876 6.192757 5.959210 26 C 11.282001 10.876078 8.489159 7.334760 7.194491 27 C 12.575845 12.071420 9.697571 8.586596 8.365846 28 C 12.888981 12.184629 9.888592 8.854549 8.492660 29 C 11.964339 11.123565 8.916981 7.944380 7.485086 30 C 10.599441 9.819322 7.590345 6.575242 6.153421 31 C 14.285883 13.521958 11.248587 10.249187 9.848957 32 H 1.080023 3.138448 4.463785 4.871231 5.435141 33 H 3.152302 1.079291 2.872447 4.069145 4.451010 34 H 5.114264 5.461735 4.161187 2.761456 2.219725 35 H 7.489803 7.004100 6.349029 5.366179 3.803631 36 H 5.954630 4.899109 2.750965 2.177497 2.213058 37 H 9.273118 9.333832 7.031576 5.736112 5.861911 38 H 11.209339 10.984636 8.577526 7.388026 7.384991 39 H 13.423502 13.003710 10.602342 9.476294 9.311126 40 H 12.392685 11.406912 9.308981 8.424811 7.869567 41 H 9.930305 9.019748 6.896670 5.957649 5.432257 42 H 4.146129 2.664831 1.086375 2.176940 2.899572 43 H 3.908087 3.168883 1.092003 2.119719 3.554039 16 17 18 19 20 16 C 0.000000 17 C 1.345593 0.000000 18 C 2.414259 1.451929 0.000000 19 C 2.763536 2.374710 1.348528 0.000000 20 C 2.437849 2.730563 2.355687 1.335095 0.000000 21 C 2.638000 3.719318 4.032797 3.616628 2.644855 22 C 3.096798 4.111931 4.607261 4.551196 3.861408 23 C 4.740351 5.557679 6.266892 6.584905 6.126281 24 C 4.820664 5.512439 5.909253 6.108126 5.737402 25 C 6.063547 6.568772 6.769516 6.995926 6.787870 26 C 7.171233 7.675675 7.988320 8.312894 8.111424 27 C 8.364952 8.758010 8.934429 9.262722 9.162695 28 C 8.605624 8.882879 8.829969 9.079094 9.083935 29 C 7.718548 7.957244 7.754131 7.899157 7.932948 30 C 6.408485 6.751364 6.648437 6.768643 6.698890 31 C 9.963921 10.165703 10.027443 10.281225 10.359020 32 H 5.597805 6.292858 7.009614 6.617856 5.742891 33 H 5.552234 6.190814 6.100694 5.002050 3.962469 34 H 1.081956 2.111730 3.400777 3.845134 3.424107 35 H 3.308372 2.190826 1.087899 2.160942 3.331219 36 H 3.478546 4.372688 4.346434 3.674495 2.716008 37 H 5.566313 6.328494 7.126158 7.550153 7.134411 38 H 7.261354 7.855528 8.351601 8.729124 8.447971 39 H 9.243757 9.646098 9.894913 10.274525 10.166859 40 H 8.184594 8.323195 7.933694 8.002694 8.128420 41 H 5.827181 6.133332 5.874757 5.868080 5.816552 42 H 4.305346 5.249430 5.267217 4.258038 2.956532 43 H 4.686599 5.889430 6.296525 5.542762 4.214244 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.891473 2.426101 0.000000 24 C 3.613945 2.218255 1.367303 0.000000 25 C 4.866782 3.590188 2.538624 1.476058 0.000000 26 C 6.095984 4.722298 3.025231 2.508077 1.401143 27 C 7.282080 5.975113 4.406641 3.779251 2.421997 28 C 7.452937 6.309646 5.206252 4.268944 2.793001 29 C 6.495337 5.523792 4.950664 3.766245 2.422654 30 C 5.135702 4.139116 3.769107 2.487308 1.400576 31 C 8.830691 7.727082 6.616742 5.703607 4.227676 32 H 6.305232 7.322930 9.042256 9.458797 10.889934 33 H 5.022118 6.472095 8.806400 8.621048 9.800315 34 H 2.970351 3.092749 4.326510 4.710996 6.045973 35 H 4.851690 5.228043 6.633779 6.185757 6.852031 36 H 1.084627 2.128399 4.482249 3.911480 4.949151 37 H 4.933433 3.484601 1.079798 2.211879 2.943333 38 H 6.290889 4.841971 2.733812 2.738232 2.163473 39 H 8.221888 6.865368 5.066043 4.651841 3.403926 40 H 6.955630 6.158854 5.889836 4.633117 3.404836 41 H 4.488936 3.748292 4.038431 2.681788 2.148774 42 H 2.758078 4.154639 6.492609 6.217111 7.366857 43 H 3.068400 4.103063 6.087185 6.130706 7.411681 26 27 28 29 30 26 C 0.000000 27 C 1.385355 0.000000 28 C 2.407544 1.400228 0.000000 29 C 2.790380 2.428147 1.399510 0.000000 30 C 2.414562 2.789142 2.406678 1.385824 0.000000 31 C 3.718683 2.453150 1.434675 2.452987 3.718463 32 H 11.912550 13.233083 13.616314 12.742928 11.368019 33 H 11.068768 12.195801 12.193545 11.062508 9.813330 34 H 7.008796 8.275214 8.689317 7.945748 6.617328 35 H 8.023765 8.847974 8.651671 7.586320 6.613265 36 H 6.254726 7.323743 7.321354 6.249989 4.962320 37 H 2.919087 4.249300 5.280064 5.304798 4.305842 38 H 1.083722 2.130058 3.383562 3.873952 3.403195 39 H 2.145575 1.083575 2.158962 3.410172 3.872706 40 H 3.874114 3.410405 2.158388 1.083738 2.146762 41 H 3.394200 3.872128 3.390425 2.142916 1.083013 42 H 8.611622 9.731241 9.771672 8.701824 7.435670 43 H 8.483042 9.704479 9.978176 9.093313 7.780645 31 32 33 34 35 31 C 0.000000 32 H 15.026422 0.000000 33 H 13.483122 4.168352 0.000000 34 H 10.078609 5.505985 6.090930 0.000000 35 H 9.759836 8.046033 7.099108 4.195155 0.000000 36 H 8.638550 6.876073 4.886925 3.979892 5.095839 37 H 6.619031 9.732799 9.781996 5.025125 7.433428 38 H 4.581139 11.769174 11.271578 6.938259 8.458318 39 H 2.676857 14.042589 13.165263 9.073115 9.795846 40 H 2.676847 13.214022 11.251426 8.533556 7.690653 41 H 4.593107 10.744629 8.946237 6.188581 5.871669 42 H 11.078288 5.194778 2.569875 4.780065 6.242070 43 H 11.338399 4.816144 3.515372 4.763192 7.307297 36 37 38 39 40 36 H 0.000000 37 H 5.554359 0.000000 38 H 6.594862 2.274180 0.000000 39 H 8.313473 4.700399 2.451432 0.000000 40 H 6.578516 6.322412 4.957661 4.306067 0.000000 41 H 4.183026 4.780140 4.297945 4.955694 2.472635 42 H 2.490784 7.499175 8.828668 10.687038 8.976658 43 H 3.201290 6.967070 8.494856 10.557130 9.544845 41 42 43 41 H 0.000000 42 H 6.640751 0.000000 43 H 7.180891 1.774005 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248292 0.0641835 0.0618506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6826707792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6485527765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.005308 0.008743 -0.004604 Rot= 1.000000 -0.000205 0.000134 0.000346 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1811 1318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2161 377. Error on total polarization charges = 0.00990 SCF Done: E(RwB97XD) = -1754.31464664 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073773 -0.000036749 -0.000604389 2 9 0.000513590 0.000199047 0.000260226 3 9 0.000663382 0.000480539 -0.000256786 4 8 0.000374850 0.000688312 0.001656634 5 1 0.000190929 -0.000504383 -0.001364922 6 7 -0.000159257 -0.000220022 0.000865071 7 7 0.000124628 -0.000062389 -0.000119180 8 7 -0.000301786 0.000027759 0.001344923 9 7 -0.000379335 -0.000429014 -0.000175681 10 7 0.000149007 -0.000369163 -0.000569448 11 6 0.000363462 0.000959348 -0.000227275 12 6 0.000210576 -0.000759392 -0.001395847 13 6 -0.000149765 -0.000289603 -0.000255109 14 6 -0.000644507 -0.000730967 -0.000146088 15 6 -0.000680933 0.001178625 -0.000580445 16 6 0.000339398 -0.000588967 0.000138367 17 6 -0.000617614 0.000622254 -0.000157842 18 6 0.000380594 -0.001501433 -0.000302572 19 6 0.000225387 0.001309688 -0.000051296 20 6 -0.001110915 -0.000692417 0.000615437 21 6 0.000372082 -0.000488260 0.000273894 22 6 -0.000087282 -0.000193693 0.000676239 23 6 0.000645913 0.000265710 -0.000198367 24 6 -0.000038455 0.000526617 0.000013432 25 6 0.000024096 0.000035165 0.000040435 26 6 0.000161134 0.000733327 -0.000138950 27 6 0.000311297 0.000554698 -0.000543013 28 6 -0.000095664 -0.000054681 0.000235906 29 6 -0.000195140 -0.000956374 0.000003848 30 6 -0.000070559 -0.000381455 -0.000072099 31 6 -0.000251955 0.000621659 0.000943401 32 1 -0.000008220 -0.000021991 -0.000199354 33 1 -0.000078920 0.000320879 -0.000134183 34 1 -0.000175503 -0.000063526 0.000101428 35 1 -0.000125868 0.000163219 -0.000001740 36 1 0.000031838 0.000288735 0.000174529 37 1 -0.000128007 -0.000076451 0.000145212 38 1 0.000052876 -0.000329245 -0.000160690 39 1 -0.000098488 0.000066293 0.000304191 40 1 -0.000058109 0.000144525 0.000218952 41 1 0.000131811 -0.000081567 -0.000305785 42 1 -0.000113125 0.000119212 -0.000053272 43 1 0.000376330 -0.000473871 0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656634 RMS 0.000498277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454618 RMS 0.000278566 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (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= -6.75D-05 DEPred=-8.69D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 5.0454D-01 1.9212D-01 Trust test= 7.76D-01 RLast= 6.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00544 0.00970 0.01063 0.01089 0.01158 Eigenvalues --- 0.01442 0.01543 0.01567 0.01612 0.01646 Eigenvalues --- 0.01759 0.01787 0.01801 0.01852 0.02012 Eigenvalues --- 0.02061 0.02095 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02251 0.02339 0.02383 0.02452 Eigenvalues --- 0.02496 0.02519 0.02549 0.02587 0.02697 Eigenvalues --- 0.02873 0.02927 0.04591 0.04993 0.05470 Eigenvalues --- 0.06570 0.09164 0.09178 0.11278 0.12112 Eigenvalues --- 0.12752 0.15784 0.15970 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16113 Eigenvalues --- 0.16311 0.17429 0.17973 0.20488 0.20828 Eigenvalues --- 0.22014 0.22446 0.23025 0.23074 0.23339 Eigenvalues --- 0.23500 0.23824 0.24257 0.24550 0.24596 Eigenvalues --- 0.24691 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26185 0.29205 0.30358 0.30533 0.30787 Eigenvalues --- 0.32088 0.33261 0.33414 0.34519 0.34902 Eigenvalues --- 0.35005 0.35078 0.35132 0.35303 0.35327 Eigenvalues --- 0.35392 0.35425 0.35511 0.35664 0.35736 Eigenvalues --- 0.35905 0.35930 0.36155 0.37104 0.40058 Eigenvalues --- 0.40448 0.41937 0.42552 0.45776 0.46079 Eigenvalues --- 0.46756 0.47926 0.48050 0.48542 0.49022 Eigenvalues --- 0.49654 0.50784 0.51739 0.53265 0.54329 Eigenvalues --- 0.55060 0.56164 0.57750 0.58195 0.61166 Eigenvalues --- 0.63142 0.65465 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.92943739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22591 0.15039 -0.05795 -0.31835 Iteration 1 RMS(Cart)= 0.01309545 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00007270 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29337 -0.00018 -0.00028 -0.00034 -0.00062 3.29275 R2 3.23873 0.00025 -0.00122 0.00118 -0.00004 3.23869 R3 2.53934 -0.00060 0.00281 -0.00190 0.00091 2.54025 R4 2.54736 0.00080 -0.00245 0.00198 -0.00047 2.54688 R5 1.84504 0.00145 -0.00273 0.00332 0.00060 1.84564 R6 2.60318 -0.00039 -0.00054 -0.00047 -0.00101 2.60217 R7 2.56226 -0.00085 0.00165 -0.00206 -0.00041 2.56185 R8 2.50264 -0.00095 0.00313 -0.00296 0.00017 2.50282 R9 2.55920 0.00008 -0.00056 -0.00023 -0.00080 2.55841 R10 2.49562 0.00036 -0.00049 0.00077 0.00028 2.49590 R11 2.53070 0.00071 -0.00238 0.00219 -0.00018 2.53051 R12 2.74767 -0.00015 0.00138 -0.00104 0.00034 2.74802 R13 2.46091 -0.00046 0.00114 -0.00100 0.00014 2.46105 R14 2.60385 -0.00074 0.00117 -0.00203 -0.00087 2.60299 R15 2.19260 -0.00069 0.00060 -0.00068 -0.00008 2.19252 R16 2.04095 0.00016 -0.00036 0.00039 0.00003 2.04098 R17 2.03956 0.00020 -0.00050 0.00060 0.00010 2.03966 R18 2.86740 0.00023 -0.00042 0.00048 0.00006 2.86746 R19 2.05295 0.00005 -0.00076 0.00072 -0.00005 2.05290 R20 2.06359 0.00056 -0.00146 0.00196 0.00050 2.06409 R21 2.95948 0.00074 0.00416 0.00086 0.00502 2.96450 R22 2.77857 0.00021 -0.00239 0.00110 -0.00131 2.77726 R23 2.80035 -0.00011 -0.00260 0.00085 -0.00177 2.79859 R24 2.77942 0.00025 -0.00321 0.00138 -0.00182 2.77760 R25 2.99040 0.00031 0.00223 0.00028 0.00253 2.99293 R26 2.54280 0.00012 -0.00009 0.00016 0.00006 2.54286 R27 2.04460 0.00010 -0.00030 0.00030 -0.00000 2.04460 R28 2.74375 -0.00059 -0.00188 -0.00045 -0.00233 2.74142 R29 2.54835 0.00013 0.00335 -0.00107 0.00229 2.55064 R30 2.05583 0.00019 -0.00035 0.00056 0.00021 2.05604 R31 2.52296 0.00014 0.00369 -0.00115 0.00255 2.52552 R32 2.79171 -0.00016 0.00014 -0.00041 -0.00027 2.79144 R33 2.04965 0.00029 -0.00081 0.00101 0.00020 2.04985 R34 2.58383 0.00007 0.00004 0.00020 0.00024 2.58407 R35 2.04052 0.00019 -0.00055 0.00059 0.00005 2.04057 R36 2.78935 -0.00006 0.00031 -0.00018 0.00013 2.78947 R37 2.64778 -0.00043 0.00093 -0.00117 -0.00023 2.64754 R38 2.64670 -0.00057 0.00078 -0.00155 -0.00077 2.64593 R39 2.61794 0.00025 -0.00022 0.00069 0.00047 2.61841 R40 2.04794 0.00034 -0.00102 0.00120 0.00017 2.04811 R41 2.64605 -0.00044 0.00076 -0.00127 -0.00051 2.64554 R42 2.04766 0.00021 -0.00072 0.00078 0.00006 2.04772 R43 2.64469 -0.00033 0.00056 -0.00089 -0.00033 2.64436 R44 2.71114 0.00046 -0.00088 0.00139 0.00052 2.71166 R45 2.61883 0.00034 -0.00028 0.00088 0.00060 2.61943 R46 2.04797 0.00017 -0.00067 0.00064 -0.00003 2.04794 R47 2.04660 0.00022 -0.00058 0.00080 0.00022 2.04681 A1 1.55596 -0.00053 0.00170 -0.00263 -0.00093 1.55503 A2 1.86410 0.00036 -0.00072 0.00111 0.00039 1.86449 A3 1.79351 0.00015 0.00051 -0.00200 -0.00149 1.79202 A4 1.79389 -0.00003 0.00100 -0.00160 -0.00060 1.79329 A5 1.91155 -0.00062 0.00147 -0.00161 -0.00013 1.91143 A6 2.09627 0.00064 0.00093 0.00032 0.00125 2.09752 A7 2.27513 -0.00002 -0.00242 0.00131 -0.00112 2.27401 A8 1.94931 0.00015 -0.00062 0.00030 -0.00033 1.94898 A9 2.00005 0.00014 -0.00162 0.00285 0.00123 2.00129 A10 2.15982 -0.00019 0.00154 -0.00241 -0.00087 2.15895 A11 2.12331 0.00005 0.00007 -0.00044 -0.00037 2.12294 A12 1.92575 0.00035 -0.00137 0.00235 0.00097 1.92672 A13 2.21420 -0.00036 0.00188 -0.00281 -0.00094 2.21326 A14 2.14322 0.00001 -0.00050 0.00050 -0.00002 2.14320 A15 1.92608 0.00070 -0.00153 0.00287 0.00135 1.92743 A16 1.88921 -0.00036 0.00083 -0.00187 -0.00105 1.88817 A17 1.90608 -0.00020 0.00168 -0.00174 -0.00006 1.90602 A18 1.96179 -0.00027 0.00096 -0.00183 -0.00087 1.96092 A19 1.87681 -0.00004 -0.00016 0.00090 0.00074 1.87755 A20 1.90328 0.00017 -0.00176 0.00166 -0.00010 1.90318 A21 1.97919 -0.00024 0.00282 -0.00236 0.00042 1.97961 A22 2.00503 0.00026 -0.00397 0.00516 0.00120 2.00623 A23 2.00600 0.00014 0.00143 -0.00217 -0.00075 2.00524 A24 2.11581 0.00007 -0.00183 0.00057 -0.00127 2.11454 A25 2.10651 -0.00004 -0.00031 0.00039 0.00007 2.10658 A26 2.03595 -0.00033 -0.00006 -0.00152 -0.00159 2.03437 A27 2.16806 0.00031 0.00105 0.00075 0.00180 2.16986 A28 1.94265 0.00012 0.00033 0.00142 0.00173 1.94437 A29 2.07333 -0.00011 -0.00135 0.00078 -0.00056 2.07277 A30 2.09448 -0.00001 0.00094 -0.00248 -0.00153 2.09296 A31 2.10075 -0.00031 -0.00032 -0.00081 -0.00116 2.09959 A32 2.07907 0.00028 -0.00044 0.00139 0.00096 2.08003 A33 2.10325 0.00003 0.00078 -0.00060 0.00020 2.10345 A34 2.11031 -0.00005 -0.00101 -0.00037 -0.00138 2.10893 A35 2.07640 -0.00009 -0.00018 -0.00055 -0.00074 2.07566 A36 2.08150 0.00013 0.00161 0.00021 0.00181 2.08331 A37 2.02344 0.00066 0.00270 0.00192 0.00459 2.02803 A38 2.06847 -0.00028 -0.00050 -0.00122 -0.00176 2.06671 A39 2.17530 -0.00038 -0.00050 -0.00188 -0.00244 2.17286 A40 2.14249 -0.00083 -0.00654 -0.00006 -0.00658 2.13591 A41 2.06652 0.00019 -0.00068 -0.00013 -0.00083 2.06569 A42 2.12097 -0.00054 -0.00311 -0.00008 -0.00322 2.11775 A43 2.08904 0.00035 0.00458 0.00018 0.00473 2.09376 A44 2.19213 -0.00028 0.00008 0.00035 0.00045 2.19258 A45 2.02630 0.00028 -0.00213 0.00255 0.00042 2.02672 A46 2.13396 -0.00006 -0.00295 0.00127 -0.00168 2.13228 A47 1.93322 -0.00005 -0.00012 -0.00193 -0.00204 1.93119 A48 1.94494 -0.00001 0.00238 -0.00178 0.00059 1.94553 A49 1.99068 0.00039 -0.00100 0.00199 0.00099 1.99167 A50 2.19601 -0.00000 -0.00035 0.00016 -0.00019 2.19582 A51 2.09637 -0.00039 0.00133 -0.00210 -0.00077 2.09560 A52 1.93055 0.00028 -0.00126 0.00212 0.00085 1.93140 A53 2.10173 -0.00005 -0.00077 -0.00022 -0.00099 2.10074 A54 2.25089 -0.00023 0.00205 -0.00193 0.00011 2.25100 A55 1.99817 -0.00028 0.00117 -0.00167 -0.00050 1.99767 A56 2.07854 -0.00016 0.00081 -0.00094 -0.00013 2.07841 A57 2.20642 0.00044 -0.00198 0.00262 0.00064 2.20706 A58 2.11697 0.00037 -0.00164 0.00219 0.00055 2.11752 A59 2.08854 -0.00015 0.00069 -0.00086 -0.00017 2.08838 A60 2.07767 -0.00022 0.00095 -0.00133 -0.00038 2.07729 A61 2.10711 0.00014 -0.00062 0.00081 0.00019 2.10730 A62 2.10374 -0.00021 0.00129 -0.00150 -0.00021 2.10353 A63 2.07229 0.00007 -0.00066 0.00068 0.00002 2.07230 A64 2.08745 0.00027 -0.00122 0.00148 0.00026 2.08771 A65 2.09787 0.00012 -0.00121 0.00140 0.00019 2.09806 A66 2.09786 -0.00039 0.00243 -0.00288 -0.00045 2.09740 A67 2.09941 -0.00058 0.00263 -0.00317 -0.00054 2.09887 A68 2.09156 0.00028 -0.00096 0.00133 0.00037 2.09193 A69 2.09221 0.00029 -0.00167 0.00185 0.00017 2.09238 A70 2.08652 0.00041 -0.00213 0.00243 0.00031 2.08683 A71 2.09776 -0.00042 0.00266 -0.00301 -0.00035 2.09741 A72 2.09891 0.00001 -0.00054 0.00058 0.00004 2.09895 A73 2.10819 -0.00002 0.00039 -0.00023 0.00016 2.10835 A74 2.08145 -0.00025 0.00191 -0.00221 -0.00030 2.08114 A75 2.09355 0.00028 -0.00230 0.00244 0.00014 2.09369 A76 3.14462 -0.00024 0.00010 -0.00539 -0.00529 3.13933 A77 3.14151 0.00001 0.00003 -0.00001 0.00002 3.14153 D1 0.01116 -0.00018 0.00091 -0.00609 -0.00518 0.00598 D2 3.13602 -0.00011 -0.00063 -0.00252 -0.00315 3.13288 D3 -0.01229 0.00018 -0.00099 0.00630 0.00532 -0.00698 D4 3.12389 0.00003 0.00121 0.00018 0.00138 3.12527 D5 -0.84878 -0.00013 -0.00129 -0.00472 -0.00599 -0.85478 D6 1.68930 0.00004 -0.00628 0.00031 -0.00595 1.68334 D7 2.91164 0.00007 -0.00659 0.00095 -0.00566 2.90598 D8 -0.00744 -0.00003 0.00053 -0.00144 -0.00091 -0.00835 D9 3.13396 0.00002 -0.00004 0.00033 0.00029 3.13425 D10 0.00702 -0.00003 -0.00035 0.00005 -0.00030 0.00672 D11 -3.14000 0.00016 -0.00561 0.00717 0.00154 -3.13846 D12 -0.00001 -0.00009 0.00023 -0.00200 -0.00177 -0.00178 D13 3.12079 -0.00006 -0.00057 -0.00090 -0.00148 3.11931 D14 0.00473 0.00007 -0.00047 0.00216 0.00168 0.00641 D15 -3.13668 0.00002 0.00009 0.00042 0.00051 -3.13617 D16 -0.00468 0.00007 0.00009 0.00126 0.00135 -0.00333 D17 -3.14110 -0.00010 0.00511 -0.00550 -0.00040 -3.14150 D18 -3.12266 0.00004 0.00094 0.00003 0.00097 -3.12169 D19 0.02410 -0.00014 0.00596 -0.00673 -0.00078 0.02332 D20 -0.82845 -0.00012 0.00979 -0.00360 0.00619 -0.82226 D21 -2.98198 0.00000 0.00902 -0.00192 0.00710 -2.97488 D22 1.23113 0.00012 0.00971 -0.00185 0.00786 1.23899 D23 2.28742 -0.00010 0.00886 -0.00228 0.00658 2.29401 D24 0.13389 0.00003 0.00810 -0.00060 0.00749 0.14138 D25 -1.93618 0.00015 0.00879 -0.00054 0.00825 -1.92793 D26 -0.00668 0.00013 -0.00055 0.00403 0.00349 -0.00320 D27 -3.13259 0.00005 0.00091 0.00067 0.00158 -3.13101 D28 -0.00320 0.00002 -0.00024 0.00102 0.00078 -0.00242 D29 -3.13482 -0.00001 -0.00011 0.00003 -0.00008 -3.13490 D30 1.16049 0.00034 0.00120 0.00715 0.00834 1.16883 D31 -1.33498 0.00010 0.00720 0.00010 0.00730 -1.32767 D32 -2.63933 0.00019 0.00763 0.00004 0.00768 -2.63165 D33 -3.01192 0.00019 0.00184 0.00554 0.00736 -3.00455 D34 0.77580 -0.00005 0.00784 -0.00151 0.00633 0.78212 D35 -0.52855 0.00004 0.00827 -0.00158 0.00670 -0.52185 D36 -0.91698 0.00022 0.00013 0.00709 0.00721 -0.90978 D37 2.87073 -0.00003 0.00614 0.00004 0.00617 2.87690 D38 1.56638 0.00006 0.00657 -0.00003 0.00655 1.57293 D39 -0.02734 0.00001 0.00569 -0.00660 -0.00094 -0.02829 D40 -2.58265 -0.00020 0.00306 -0.00826 -0.00521 -2.58786 D41 2.45931 0.00009 0.00187 -0.00205 -0.00017 2.45914 D42 -0.09599 -0.00013 -0.00076 -0.00370 -0.00444 -0.10044 D43 0.08133 -0.00011 0.00221 -0.00528 -0.00307 0.07826 D44 2.67042 -0.00011 0.00359 -0.00337 0.00022 2.67064 D45 -2.39265 0.00018 -0.00480 0.00198 -0.00281 -2.39546 D46 0.19644 0.00018 -0.00342 0.00389 0.00048 0.19692 D47 -2.92730 -0.00010 0.00022 0.00309 0.00333 -2.92397 D48 0.23045 -0.00007 -0.00058 0.00421 0.00364 0.23408 D49 -0.29900 0.00017 0.00279 0.00447 0.00726 -0.29174 D50 2.85874 0.00020 0.00199 0.00559 0.00757 2.86631 D51 2.24523 0.00018 0.00304 0.00317 0.00622 2.25145 D52 -0.88021 0.00021 0.00224 0.00429 0.00652 -0.87369 D53 0.10276 -0.00004 -0.00504 -0.00329 -0.00833 0.09442 D54 3.12252 -0.00001 0.00133 -0.00359 -0.00224 3.12028 D55 -2.47934 -0.00010 -0.00742 -0.00403 -0.01145 -2.49079 D56 0.54042 -0.00007 -0.00105 -0.00432 -0.00535 0.53507 D57 1.26780 -0.00007 -0.00679 -0.00399 -0.01078 1.25702 D58 -1.99563 -0.00005 -0.00042 -0.00428 -0.00468 -2.00031 D59 -0.20994 -0.00017 -0.00183 -0.00239 -0.00420 -0.21414 D60 -2.55845 -0.00002 -0.00221 0.00152 -0.00068 -2.55914 D61 2.28174 -0.00012 -0.00185 -0.00234 -0.00419 2.27755 D62 -0.06677 0.00003 -0.00223 0.00157 -0.00067 -0.06744 D63 3.13218 0.00009 -0.00229 0.00356 0.00125 3.13343 D64 -0.19638 0.00005 0.00021 -0.00090 -0.00071 -0.19709 D65 -0.02579 0.00007 -0.00149 0.00245 0.00094 -0.02485 D66 2.92883 0.00003 0.00101 -0.00202 -0.00102 2.92782 D67 -2.82476 -0.00005 -0.00117 -0.00696 -0.00815 -2.83292 D68 0.49898 -0.00005 -0.00999 -0.00012 -0.01013 0.48885 D69 0.50014 -0.00002 -0.00353 -0.00260 -0.00616 0.49398 D70 -2.45931 -0.00001 -0.01234 0.00425 -0.00813 -2.46744 D71 -0.26283 0.00009 0.00487 0.00288 0.00772 -0.25510 D72 2.68409 0.00011 0.01433 -0.00431 0.00997 2.69406 D73 2.74739 0.00007 0.00440 0.00049 0.00488 2.75226 D74 -0.26847 -0.00001 -0.00241 0.00080 -0.00160 -0.27007 D75 -0.08380 0.00001 0.00608 0.00175 0.00783 -0.07597 D76 3.04013 0.00010 0.00443 0.00555 0.00999 3.05011 D77 1.24482 0.00010 0.00654 0.00276 0.00930 1.25412 D78 -1.91443 0.00018 0.00490 0.00656 0.01146 -1.90297 D79 -2.69446 -0.00007 0.00594 -0.00122 0.00471 -2.68975 D80 0.42947 0.00001 0.00429 0.00258 0.00687 0.43634 D81 0.01153 -0.00016 0.00092 -0.00557 -0.00465 0.00688 D82 -3.14089 -0.00012 0.00079 -0.00451 -0.00372 3.13858 D83 -3.12406 0.00002 -0.00150 0.00122 -0.00028 -3.12434 D84 0.00671 0.00005 -0.00163 0.00227 0.00065 0.00735 D85 -2.95993 0.00003 0.00004 0.00155 0.00159 -2.95834 D86 0.18196 0.00003 -0.00013 0.00147 0.00134 0.18330 D87 0.19294 -0.00000 0.00017 0.00046 0.00062 0.19356 D88 -2.94836 -0.00001 -0.00000 0.00037 0.00037 -2.94799 D89 -3.13320 0.00001 -0.00053 0.00048 -0.00005 -3.13325 D90 0.01953 0.00002 -0.00135 0.00148 0.00013 0.01966 D91 0.00809 0.00001 -0.00036 0.00056 0.00020 0.00830 D92 -3.12236 0.00003 -0.00118 0.00156 0.00039 -3.12198 D93 3.13523 -0.00001 0.00064 -0.00060 0.00004 3.13527 D94 -0.00473 -0.00002 0.00109 -0.00095 0.00014 -0.00459 D95 -0.00607 -0.00001 0.00047 -0.00068 -0.00021 -0.00628 D96 3.13716 -0.00002 0.00092 -0.00103 -0.00011 3.13705 D97 -0.00468 -0.00000 -0.00005 -0.00004 -0.00009 -0.00476 D98 -3.14043 0.00000 -0.00019 0.00026 0.00007 -3.14036 D99 3.12598 -0.00002 0.00076 -0.00103 -0.00027 3.12571 D100 -0.00978 -0.00001 0.00062 -0.00073 -0.00011 -0.00989 D101 -0.00085 -0.00001 0.00036 -0.00038 -0.00002 -0.00087 D102 -3.13938 -0.00000 0.00015 -0.00001 0.00014 -3.13924 D103 3.13491 -0.00001 0.00049 -0.00067 -0.00018 3.13472 D104 -0.00362 -0.00001 0.00027 -0.00029 -0.00002 -0.00364 D105 0.00284 0.00001 -0.00025 0.00027 0.00002 0.00286 D106 -3.14056 0.00001 -0.00036 0.00045 0.00009 -3.14047 D107 3.14137 -0.00000 -0.00004 -0.00011 -0.00015 3.14122 D108 -0.00204 0.00000 -0.00015 0.00008 -0.00007 -0.00211 D109 0.00067 0.00000 -0.00017 0.00027 0.00010 0.00077 D110 3.14062 0.00001 -0.00062 0.00062 0.00000 3.14062 D111 -3.13911 0.00000 -0.00006 0.00009 0.00003 -3.13908 D112 0.00084 0.00001 -0.00052 0.00044 -0.00008 0.00076 Item Value Threshold Converged? Maximum Force 0.001455 0.000002 NO RMS Force 0.000279 0.000001 NO Maximum Displacement 0.069003 0.000006 NO RMS Displacement 0.013093 0.000004 NO Predicted change in Energy=-4.304794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689841 5.263781 7.290397 2 9 0 -1.117054 8.017995 3.923640 3 9 0 3.887171 9.704530 3.956340 4 8 0 3.116816 5.637758 4.848865 5 1 0 3.294460 5.416491 3.914325 6 7 0 5.279150 7.445401 0.932379 7 7 0 4.381122 6.037858 2.445351 8 7 0 4.979800 7.080417 3.067898 9 7 0 2.055098 7.516815 8.463792 10 7 0 -0.500152 9.390345 15.392489 11 6 0 4.584065 6.305589 1.168021 12 6 0 5.504670 7.905975 2.153500 13 6 0 4.955280 7.177519 4.518634 14 6 0 3.552977 6.929426 5.042548 15 6 0 2.438631 8.027911 4.930628 16 6 0 1.074937 7.556258 4.597329 17 6 0 0.121692 8.435172 4.237422 18 6 0 0.360250 9.855218 4.413715 19 6 0 1.648439 10.254378 4.358624 20 6 0 2.668254 9.394534 4.440675 21 6 0 3.096946 7.555603 6.291485 22 6 0 2.315920 6.888654 7.353182 23 6 0 1.039209 5.482780 8.860735 24 6 0 1.331069 6.732057 9.334009 25 6 0 0.937974 7.287745 10.643832 26 6 0 0.396033 6.473965 11.647283 27 6 0 0.022054 7.010162 12.868972 28 6 0 0.193030 8.379442 13.105015 29 6 0 0.739294 9.202907 12.114237 30 6 0 1.107216 8.654682 10.895436 31 6 0 -0.189794 8.939705 14.369384 32 1 0 4.217965 5.654801 0.387682 33 1 0 6.033510 8.809373 2.416518 34 1 0 0.851826 6.499527 4.661903 35 1 0 -0.465326 10.481666 4.744998 36 1 0 3.735918 8.332600 6.697235 37 1 0 0.478720 4.690789 9.334675 38 1 0 0.271218 5.409624 11.485265 39 1 0 -0.395189 6.372614 13.639457 40 1 0 0.872011 10.262521 12.298792 41 1 0 1.529813 9.286356 10.123707 42 1 0 5.334063 8.156231 4.799351 43 1 0 5.606075 6.408823 4.941273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176814 0.000000 3 F 5.971971 5.280885 0.000000 4 O 2.852576 4.944414 4.234227 0.000000 5 H 3.741120 5.121462 4.329013 0.976668 0.000000 6 N 7.620171 7.084274 4.023134 4.825156 4.116732 7 N 5.596128 6.027953 3.996443 2.745074 1.929978 8 N 5.652742 6.227599 2.978110 2.953611 2.515047 9 N 2.566404 5.561179 5.334764 4.210201 5.161882 10 N 9.352459 11.567127 12.252870 11.761478 12.725519 11 C 6.851670 6.559614 4.451200 4.018387 3.161608 12 C 6.922558 6.855157 3.016841 4.255778 3.766041 13 C 4.691285 6.159031 2.800503 2.420716 2.494941 14 C 3.361320 4.924036 2.998789 1.377009 1.904912 15 C 3.710742 3.695541 2.420446 2.485850 2.929989 16 C 3.589731 2.339206 3.596471 2.813037 3.157749 17 C 4.673057 1.344243 3.983605 4.143688 4.391274 18 C 5.578924 2.407902 3.559645 5.057171 5.344275 19 C 5.788183 3.583095 2.340105 4.869255 5.129516 20 C 5.112859 4.060880 1.347753 3.805416 4.061281 21 C 2.868835 4.855749 3.270359 2.399932 3.204013 22 C 1.742449 4.982217 4.683645 2.911663 3.866593 23 C 1.713839 5.954133 7.070159 4.520572 5.436683 24 C 2.541830 6.076104 6.654967 4.950040 5.912579 25 C 3.988391 7.065223 7.698127 6.407140 7.371626 26 C 4.703291 8.020482 9.042965 7.370237 8.325729 27 C 6.078804 9.073713 10.081357 8.705352 9.666133 28 C 6.764435 9.281413 9.954938 9.177656 10.142324 29 C 6.299976 8.481505 8.758542 8.434959 9.386393 30 C 4.983369 7.345658 7.548601 7.049918 8.000364 31 C 8.194968 10.527247 11.208840 10.605508 11.569845 32 H 7.361506 6.822765 5.407869 4.595103 3.653336 33 H 7.429224 7.350392 2.789108 4.947985 4.610583 34 H 3.022965 2.593698 4.470255 2.430592 2.774581 35 H 6.192747 2.677509 4.491119 6.025443 6.362547 36 H 3.735762 5.598495 3.068807 3.325948 4.055017 37 H 2.444220 6.549511 8.104421 5.289499 6.151035 38 H 4.430652 8.118440 9.391808 7.224353 8.152249 39 H 6.774026 9.880560 11.099686 9.494667 10.445375 40 H 7.123220 8.895923 8.888142 9.051464 9.982562 41 H 4.922840 6.859699 6.615771 6.607177 7.526370 42 H 5.277492 6.511750 2.280656 3.355792 3.528375 43 H 4.708120 6.987524 3.845310 2.607584 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.253157 0.000000 8 N 2.187068 1.353850 0.000000 9 N 8.192789 6.619617 6.153047 0.000000 10 N 15.693245 14.237078 13.684341 7.618810 0.000000 11 C 1.355670 1.320772 2.089617 7.816074 15.417538 12 C 1.324434 2.199409 1.339089 7.202137 14.612737 13 C 3.610800 2.434540 1.454188 4.908202 12.365236 14 C 4.487694 2.868126 2.440874 3.780684 11.384430 15 C 4.939015 3.729636 3.290145 3.590482 10.951858 16 C 5.578491 4.226985 4.220609 3.988960 11.062561 17 C 6.205025 5.205898 5.177293 4.737472 11.213143 18 C 6.490185 5.883375 5.554366 4.974309 11.022244 19 C 5.728139 5.376543 4.778909 4.950962 11.274270 20 C 4.787906 4.264095 3.547238 4.481881 11.400923 21 C 5.787416 4.329596 3.763304 2.409536 9.956589 22 C 7.093477 5.392191 5.049425 1.302332 8.878016 23 C 9.202598 7.254905 7.185935 2.308007 7.765469 24 C 9.310403 7.565603 7.259390 1.377441 6.864768 25 C 10.638749 8.979564 8.589186 2.460288 5.388773 26 C 11.815147 10.037265 9.746002 3.738269 4.830630 27 C 13.050240 11.340137 10.983862 4.878071 3.508007 28 C 13.225511 11.689806 11.195730 5.074681 2.595180 29 C 12.195618 10.805916 10.213869 4.230839 3.509743 30 C 10.868758 9.432399 8.873870 2.847124 4.832010 31 C 14.584080 13.095669 12.566035 6.476123 1.160234 32 H 2.151525 2.099370 3.129909 8.565549 16.166606 33 H 2.152243 3.226843 2.126944 7.353093 14.539673 34 H 5.865597 4.193110 4.463009 4.115470 11.195095 35 H 7.533524 6.965907 6.635553 5.382593 10.703330 36 H 6.033428 4.874489 4.035751 2.571261 9.729880 37 H 10.061343 8.031571 8.077286 3.351094 7.729238 38 H 11.856947 9.950178 9.788481 4.092895 5.630946 39 H 13.957752 12.175106 11.880629 5.839573 3.491538 40 H 12.512170 11.280600 10.592881 4.862697 3.494922 41 H 10.095898 8.811347 8.158003 2.482441 5.647268 42 H 3.932146 3.307101 2.069012 4.958688 12.156302 43 H 4.153626 2.804952 2.086335 5.123009 12.466090 11 12 13 14 15 11 C 0.000000 12 C 2.092825 0.000000 13 C 3.482049 2.535022 0.000000 14 C 4.057620 3.620684 1.517396 0.000000 15 C 4.661169 4.138587 2.688202 1.568746 0.000000 16 C 5.063428 5.071206 3.899576 2.594575 1.480948 17 C 5.819718 5.796484 5.002434 3.832651 2.452468 18 C 6.401173 5.947535 5.319340 4.375979 2.815300 19 C 5.864366 5.024747 4.519719 3.892341 2.430791 20 C 4.891030 3.936017 3.186177 2.687330 1.469843 21 C 5.479411 4.800294 2.596027 1.469662 1.583789 22 C 6.613673 6.183831 3.883855 2.621260 2.679876 23 C 8.510045 8.414227 6.087823 4.794827 4.886902 24 C 8.800411 8.387893 6.043276 4.836576 4.721832 25 C 10.200471 9.660365 7.325910 6.192012 5.953193 26 C 11.286404 10.875695 8.491135 7.334594 7.190300 27 C 12.578578 12.069917 9.700148 8.586434 8.360201 28 C 12.886966 12.180861 9.891896 8.854105 8.484509 29 C 11.958109 11.117874 8.920198 7.943193 7.474798 30 C 10.593834 9.814255 7.592971 6.573777 6.143650 31 C 14.283007 13.517519 11.252305 10.248874 9.840228 32 H 1.080039 3.137118 4.463974 4.871823 5.425500 33 H 3.150963 1.079342 2.871310 4.072257 4.455849 34 H 5.116095 5.469839 4.161554 2.761506 2.219487 35 H 7.465302 6.999349 6.352291 5.371564 3.806354 36 H 5.949818 4.894489 2.750883 2.177235 2.212846 37 H 9.282009 9.336320 7.029771 5.734536 5.862872 38 H 11.218241 10.986475 8.579035 7.388392 7.383520 39 H 13.428856 13.003336 10.604943 9.476544 9.306677 40 H 12.382679 11.399202 9.312422 8.423193 7.857329 41 H 9.920571 9.012721 6.899120 5.955374 5.420119 42 H 4.144144 2.663130 1.086350 2.176342 2.901245 43 H 3.910575 3.165980 1.092270 2.120495 3.557284 16 17 18 19 20 16 C 0.000000 17 C 1.345623 0.000000 18 C 2.414479 1.450696 0.000000 19 C 2.768707 2.378057 1.349738 0.000000 20 C 2.437716 2.728857 2.353686 1.336446 0.000000 21 C 2.637932 3.720881 4.037791 3.621811 2.644040 22 C 3.095232 4.112702 4.611465 4.554230 3.858274 23 C 4.741014 5.561788 6.273371 6.588498 6.123115 24 C 4.814670 5.508030 5.908123 6.104255 5.729011 25 C 6.054011 6.559344 6.763137 6.986380 6.775809 26 C 7.164783 7.669918 7.984902 8.305696 8.101106 27 C 8.356246 8.748956 8.927490 9.251815 9.150071 28 C 8.592795 8.868055 8.817288 9.062723 9.067963 29 C 7.702469 7.938203 7.737391 7.879192 7.914618 30 C 6.393256 6.734136 6.634150 6.751433 6.681928 31 C 9.950202 10.149297 10.012794 10.262688 10.341884 32 H 5.587065 6.271397 6.981004 6.597496 5.728347 33 H 5.560007 6.197201 6.104790 5.008858 3.970462 34 H 1.081955 2.111872 3.400574 3.850386 3.424823 35 H 3.309415 2.188689 1.088008 2.160774 3.330734 36 H 3.477518 4.373080 4.350628 3.676942 2.712872 37 H 5.568558 6.334814 7.134508 7.555319 7.132357 38 H 7.259316 7.855414 8.353326 8.726820 8.441063 39 H 9.237010 9.639480 9.890072 10.265396 10.155505 40 H 8.165634 8.299872 7.912157 7.978043 8.107398 41 H 5.808700 6.111928 5.856234 5.846992 5.796948 42 H 4.305918 5.249988 5.270112 4.263834 2.961178 43 H 4.686803 5.888969 6.298781 5.548934 4.218515 21 22 23 24 25 21 C 0.000000 22 C 1.477167 0.000000 23 C 3.889977 2.424704 0.000000 24 C 3.612963 2.217686 1.367429 0.000000 25 C 4.865781 3.589761 2.539209 1.476126 0.000000 26 C 6.095034 4.721995 3.026710 2.508414 1.401019 27 C 7.281195 5.974991 4.408340 3.779791 2.422233 28 C 7.452223 6.309730 5.207743 4.269602 2.793594 29 C 6.494350 5.523510 4.951219 3.766294 2.422687 30 C 5.134526 4.138524 3.769031 2.486896 1.400166 31 C 8.830110 7.727386 6.618609 5.704536 4.228542 32 H 6.302747 7.325187 9.051337 9.462104 10.890980 33 H 5.021027 6.471498 8.805521 8.618577 9.796353 34 H 2.968400 3.088361 4.324243 4.702374 6.034251 35 H 4.862433 5.239054 6.647690 6.192385 6.853219 36 H 1.084732 2.128765 4.480452 3.911217 4.949327 37 H 4.931863 3.483135 1.079823 2.212075 2.944314 38 H 6.290097 4.841740 2.735566 2.738616 2.163311 39 H 8.221141 6.865396 5.068085 4.652531 3.404197 40 H 6.954529 6.158483 5.890171 4.633017 3.404781 41 H 4.487464 3.747365 4.037694 2.680963 2.148312 42 H 2.755342 4.151866 6.487522 6.214126 7.364633 43 H 3.071467 4.107635 6.089007 6.138102 7.421782 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.407704 1.399957 0.000000 29 C 2.789803 2.427383 1.399335 0.000000 30 C 2.413832 2.788704 2.407018 1.386144 0.000000 31 C 3.719261 2.453417 1.434948 2.453195 3.719111 32 H 11.918759 13.237268 13.614490 12.735867 11.361731 33 H 11.065365 12.191331 12.187699 11.055738 9.807362 34 H 7.000281 8.264699 8.674920 7.928317 6.600519 35 H 8.027774 8.848041 8.645384 7.575752 6.605955 36 H 6.253986 7.323385 7.322152 6.251489 4.963739 37 H 2.921422 4.251974 5.282353 5.305947 4.306209 38 H 1.083813 2.130364 3.383715 3.873461 3.402528 39 H 2.145940 1.083608 2.158470 3.409385 3.872300 40 H 3.873522 3.409600 2.158007 1.083723 2.147062 41 H 3.393565 3.871805 3.390823 2.143384 1.083127 42 H 8.608620 9.728807 9.770573 8.701436 7.434846 43 H 8.492312 9.715519 9.991551 9.107354 7.793309 31 32 33 34 35 31 C 0.000000 32 H 15.023545 0.000000 33 H 13.476553 4.166978 0.000000 34 H 10.063529 5.505762 6.101392 0.000000 35 H 9.751019 8.013616 7.103045 4.195143 0.000000 36 H 8.639541 6.871203 4.881677 3.977527 5.106874 37 H 6.621819 9.744740 9.781581 5.024494 7.449202 38 H 4.581719 11.781056 11.269626 6.934210 8.467544 39 H 2.676740 14.050124 13.161319 9.064636 9.797991 40 H 2.676681 13.202312 11.243311 8.513672 7.674393 41 H 4.593799 10.733337 8.939326 6.169066 5.860021 42 H 11.077560 5.192846 2.567823 4.780586 6.248480 43 H 11.352829 4.819812 3.509948 4.763314 7.313583 36 37 38 39 40 36 H 0.000000 37 H 5.552317 0.000000 38 H 6.593419 2.277019 0.000000 39 H 8.312764 4.703551 2.451936 0.000000 40 H 6.580578 6.323358 4.957155 4.305177 0.000000 41 H 4.185363 4.779812 4.297319 4.955403 2.473176 42 H 2.487395 7.493518 8.824834 10.684245 8.977081 43 H 3.206526 6.967309 8.501937 10.567634 9.560097 41 42 43 41 H 0.000000 42 H 6.640652 0.000000 43 H 7.194006 1.774139 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250678 0.0642484 0.0618984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9287575422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8946283736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.009957 -0.003131 0.002476 Rot= 1.000000 0.000043 0.000086 -0.000244 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1812. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 931 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 1812 1317. Error on total polarization charges = 0.00991 SCF Done: E(RwB97XD) = -1754.31468748 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000283670 -0.000027936 -0.000169750 2 9 0.000741575 0.000318048 0.000200703 3 9 0.000981136 0.000283378 -0.000267476 4 8 0.000313263 0.000544415 0.000646873 5 1 0.000092611 -0.000271753 -0.000964546 6 7 -0.000267460 -0.000263252 0.001438752 7 7 -0.000261688 -0.000112024 -0.000125643 8 7 -0.000164385 0.000153487 0.001474693 9 7 -0.000074554 -0.000486047 -0.000360456 10 7 0.000192263 -0.000150906 -0.000570000 11 6 0.000235100 0.000227092 -0.000524105 12 6 0.000355495 -0.000073220 -0.001409857 13 6 0.000061558 -0.000228356 -0.000433436 14 6 -0.000435627 -0.000236228 -0.000010116 15 6 -0.000553040 0.000544981 -0.000353092 16 6 0.000532505 -0.000509724 0.000130970 17 6 -0.001098768 0.000308431 -0.000275956 18 6 0.000541346 -0.001046022 -0.000019697 19 6 0.000171069 0.000566050 -0.000172606 20 6 -0.001245144 -0.000228997 0.000469978 21 6 0.000272896 -0.000185520 0.000143297 22 6 -0.000213746 0.000174885 0.000430094 23 6 0.000098698 0.000208844 -0.000189266 24 6 -0.000015219 0.000193136 0.000148886 25 6 0.000044011 -0.000190373 0.000052556 26 6 0.000050338 0.000600260 0.000052335 27 6 0.000272863 0.000216623 -0.000594293 28 6 -0.000016791 0.000321865 0.000233111 29 6 -0.000075274 -0.000894826 -0.000261323 30 6 -0.000063876 0.000081448 0.000085428 31 6 -0.000320042 0.000111274 0.000842325 32 1 -0.000021697 -0.000061971 -0.000175504 33 1 -0.000075451 0.000298519 -0.000069640 34 1 -0.000164331 -0.000062781 0.000124536 35 1 -0.000158792 0.000127828 0.000002879 36 1 0.000026078 0.000183010 0.000174898 37 1 -0.000168178 -0.000024188 0.000195115 38 1 0.000038637 -0.000280550 -0.000132671 39 1 -0.000087350 0.000028164 0.000252612 40 1 -0.000038499 0.000163893 0.000175154 41 1 0.000103436 -0.000080910 -0.000207312 42 1 -0.000064835 0.000140836 -0.000008015 43 1 0.000176199 -0.000380880 0.000019568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474693 RMS 0.000416883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049283 RMS 0.000216912 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-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= -4.08D-05 DEPred=-4.30D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D-01 1.6057D-01 Trust test= 9.49D-01 RLast= 5.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00399 0.00949 0.01067 0.01089 0.01137 Eigenvalues --- 0.01442 0.01563 0.01598 0.01612 0.01650 Eigenvalues --- 0.01766 0.01787 0.01842 0.01857 0.02002 Eigenvalues --- 0.02075 0.02099 0.02105 0.02136 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02252 0.02376 0.02386 0.02462 Eigenvalues --- 0.02493 0.02536 0.02568 0.02607 0.02697 Eigenvalues --- 0.02850 0.03567 0.04592 0.05100 0.05627 Eigenvalues --- 0.06542 0.09171 0.09236 0.10752 0.12395 Eigenvalues --- 0.12866 0.15792 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16032 0.16113 Eigenvalues --- 0.16234 0.17466 0.17932 0.20358 0.20879 Eigenvalues --- 0.22013 0.22666 0.23025 0.23146 0.23428 Eigenvalues --- 0.23734 0.24141 0.24404 0.24516 0.24579 Eigenvalues --- 0.24914 0.24997 0.24999 0.25000 0.25183 Eigenvalues --- 0.28753 0.29811 0.30455 0.30503 0.31100 Eigenvalues --- 0.32522 0.33367 0.33418 0.34434 0.34949 Eigenvalues --- 0.35000 0.35117 0.35127 0.35305 0.35379 Eigenvalues --- 0.35401 0.35426 0.35501 0.35553 0.35702 Eigenvalues --- 0.35912 0.35927 0.36097 0.37764 0.40187 Eigenvalues --- 0.40920 0.41931 0.42563 0.45789 0.46022 Eigenvalues --- 0.46767 0.47930 0.48247 0.48520 0.49012 Eigenvalues --- 0.49732 0.51128 0.52061 0.52944 0.54304 Eigenvalues --- 0.55197 0.56426 0.57857 0.59552 0.60897 Eigenvalues --- 0.61973 0.65520 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.97586581D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69003 -0.25819 -0.04680 -0.40338 0.01835 Iteration 1 RMS(Cart)= 0.01654121 RMS(Int)= 0.00005257 Iteration 2 RMS(Cart)= 0.00010568 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00008 -0.00071 -0.00007 -0.00078 3.29197 R2 3.23869 0.00024 -0.00059 0.00086 0.00027 3.23895 R3 2.54025 -0.00083 0.00221 -0.00187 0.00034 2.54059 R4 2.54688 0.00105 -0.00169 0.00215 0.00046 2.54734 R5 1.84564 0.00100 -0.00056 0.00183 0.00127 1.84691 R6 2.60217 -0.00034 -0.00131 -0.00021 -0.00152 2.60065 R7 2.56185 -0.00048 0.00022 -0.00092 -0.00070 2.56115 R8 2.50282 -0.00090 0.00113 -0.00152 -0.00039 2.50243 R9 2.55841 0.00050 -0.00180 0.00164 -0.00016 2.55825 R10 2.49590 0.00017 0.00018 0.00017 0.00035 2.49625 R11 2.53051 0.00063 -0.00105 0.00127 0.00022 2.53073 R12 2.74802 -0.00062 0.00101 -0.00175 -0.00074 2.74727 R13 2.46105 -0.00053 0.00070 -0.00093 -0.00023 2.46082 R14 2.60299 -0.00030 -0.00068 -0.00031 -0.00098 2.60201 R15 2.19252 -0.00061 0.00018 -0.00047 -0.00029 2.19224 R16 2.04098 0.00017 -0.00027 0.00054 0.00027 2.04125 R17 2.03966 0.00019 -0.00016 0.00052 0.00036 2.04002 R18 2.86746 -0.00015 -0.00040 -0.00020 -0.00060 2.86686 R19 2.05290 0.00010 -0.00006 0.00016 0.00010 2.05300 R20 2.06409 0.00038 -0.00007 0.00098 0.00091 2.06500 R21 2.96450 0.00012 0.00604 -0.00095 0.00509 2.96959 R22 2.77726 0.00025 -0.00214 0.00075 -0.00142 2.77584 R23 2.79859 -0.00014 -0.00293 0.00057 -0.00238 2.79621 R24 2.77760 0.00010 -0.00410 0.00182 -0.00226 2.77534 R25 2.99293 0.00018 0.00367 0.00022 0.00391 2.99684 R26 2.54286 0.00025 -0.00004 0.00042 0.00037 2.54323 R27 2.04460 0.00010 -0.00021 0.00033 0.00012 2.04472 R28 2.74142 -0.00039 -0.00296 -0.00024 -0.00320 2.73822 R29 2.55064 0.00001 0.00393 -0.00120 0.00275 2.55338 R30 2.05604 0.00019 0.00003 0.00048 0.00051 2.05655 R31 2.52552 -0.00018 0.00436 -0.00154 0.00283 2.52835 R32 2.79144 -0.00001 -0.00018 -0.00000 -0.00018 2.79126 R33 2.04985 0.00021 -0.00015 0.00056 0.00042 2.05026 R34 2.58407 -0.00007 0.00035 -0.00020 0.00015 2.58421 R35 2.04057 0.00019 -0.00025 0.00055 0.00030 2.04087 R36 2.78947 -0.00011 0.00034 -0.00040 -0.00005 2.78942 R37 2.64754 -0.00032 0.00015 -0.00065 -0.00050 2.64705 R38 2.64593 -0.00022 -0.00066 -0.00019 -0.00085 2.64508 R39 2.61841 -0.00002 0.00054 -0.00023 0.00032 2.61873 R40 2.04811 0.00029 -0.00028 0.00080 0.00052 2.04863 R41 2.64554 -0.00019 -0.00035 -0.00024 -0.00059 2.64495 R42 2.04772 0.00020 -0.00026 0.00056 0.00030 2.04802 R43 2.64436 -0.00018 -0.00016 -0.00028 -0.00044 2.64392 R44 2.71166 0.00026 0.00024 0.00048 0.00072 2.71238 R45 2.61943 0.00003 0.00068 -0.00016 0.00051 2.61994 R46 2.04794 0.00019 -0.00035 0.00056 0.00021 2.04815 R47 2.04681 0.00014 0.00002 0.00033 0.00035 2.04716 A1 1.55503 -0.00018 -0.00070 -0.00013 -0.00084 1.55419 A2 1.86449 0.00014 -0.00088 0.00129 0.00041 1.86490 A3 1.79202 0.00071 -0.00312 0.00330 0.00018 1.79220 A4 1.79329 0.00003 -0.00168 0.00154 -0.00014 1.79315 A5 1.91143 -0.00032 0.00096 -0.00105 -0.00009 1.91134 A6 2.09752 -0.00004 0.00123 -0.00074 0.00048 2.09800 A7 2.27401 0.00036 -0.00221 0.00180 -0.00041 2.27360 A8 1.94898 0.00024 -0.00076 0.00085 0.00008 1.94906 A9 2.00129 -0.00027 0.00261 -0.00254 0.00007 2.00136 A10 2.15895 0.00006 -0.00129 0.00087 -0.00043 2.15853 A11 2.12294 0.00021 -0.00132 0.00168 0.00036 2.12330 A12 1.92672 -0.00016 0.00123 -0.00124 -0.00001 1.92670 A13 2.21326 -0.00004 -0.00075 0.00006 -0.00069 2.21257 A14 2.14320 0.00019 -0.00048 0.00119 0.00071 2.14391 A15 1.92743 -0.00042 0.00125 -0.00270 -0.00145 1.92598 A16 1.88817 0.00014 -0.00112 0.00102 -0.00010 1.88807 A17 1.90602 0.00006 0.00091 -0.00091 -0.00001 1.90601 A18 1.96092 0.00006 -0.00119 0.00080 -0.00039 1.96053 A19 1.87755 0.00014 0.00094 0.00012 0.00106 1.87861 A20 1.90318 0.00003 -0.00074 0.00165 0.00091 1.90409 A21 1.97961 -0.00034 0.00231 -0.00304 -0.00076 1.97886 A22 2.00623 0.00015 0.00079 -0.00087 -0.00008 2.00615 A23 2.00524 0.00029 -0.00031 0.00219 0.00187 2.00712 A24 2.11454 0.00010 -0.00526 0.00333 -0.00193 2.11261 A25 2.10658 0.00001 0.00086 0.00012 0.00098 2.10756 A26 2.03437 -0.00019 -0.00062 -0.00182 -0.00243 2.03194 A27 2.16986 -0.00001 -0.00028 0.00088 0.00060 2.17046 A28 1.94437 0.00022 0.00221 0.00072 0.00291 1.94728 A29 2.07277 -0.00005 -0.00034 -0.00031 -0.00065 2.07212 A30 2.09296 -0.00014 -0.00095 -0.00017 -0.00111 2.09185 A31 2.09959 -0.00029 -0.00180 -0.00010 -0.00197 2.09762 A32 2.08003 0.00026 0.00113 0.00055 0.00171 2.08174 A33 2.10345 0.00004 0.00068 -0.00047 0.00024 2.10369 A34 2.10893 0.00011 -0.00215 0.00098 -0.00114 2.10779 A35 2.07566 -0.00005 -0.00075 -0.00014 -0.00088 2.07478 A36 2.08331 -0.00006 0.00276 -0.00098 0.00174 2.08505 A37 2.02803 0.00054 0.00599 0.00055 0.00651 2.03454 A38 2.06671 -0.00025 -0.00217 -0.00032 -0.00248 2.06422 A39 2.17286 -0.00026 -0.00295 -0.00014 -0.00310 2.16976 A40 2.13591 -0.00050 -0.00999 0.00122 -0.00879 2.12711 A41 2.06569 -0.00007 -0.00266 0.00100 -0.00167 2.06402 A42 2.11775 -0.00008 -0.00347 -0.00001 -0.00350 2.11425 A43 2.09376 0.00016 0.00697 -0.00104 0.00589 2.09965 A44 2.19258 -0.00003 0.00069 0.00019 0.00087 2.19345 A45 2.02672 0.00015 -0.00039 0.00129 0.00090 2.02761 A46 2.13228 0.00002 -0.00210 0.00018 -0.00192 2.13036 A47 1.93119 0.00005 -0.00287 0.00047 -0.00241 1.92878 A48 1.94553 -0.00011 0.00150 -0.00114 0.00033 1.94586 A49 1.99167 0.00007 0.00097 -0.00023 0.00074 1.99241 A50 2.19582 0.00015 -0.00040 0.00068 0.00029 2.19611 A51 2.09560 -0.00022 -0.00058 -0.00045 -0.00103 2.09457 A52 1.93140 0.00001 0.00073 -0.00008 0.00065 1.93205 A53 2.10074 0.00016 -0.00172 0.00138 -0.00034 2.10040 A54 2.25100 -0.00018 0.00099 -0.00130 -0.00031 2.25068 A55 1.99767 -0.00015 -0.00022 -0.00042 -0.00064 1.99703 A56 2.07841 -0.00008 0.00006 -0.00024 -0.00018 2.07823 A57 2.20706 0.00023 0.00015 0.00066 0.00081 2.20788 A58 2.11752 0.00020 0.00014 0.00058 0.00072 2.11823 A59 2.08838 -0.00010 0.00000 -0.00028 -0.00028 2.08809 A60 2.07729 -0.00010 -0.00014 -0.00029 -0.00043 2.07686 A61 2.10730 0.00009 0.00002 0.00025 0.00027 2.10757 A62 2.10353 -0.00015 0.00032 -0.00084 -0.00052 2.10301 A63 2.07230 0.00007 -0.00033 0.00058 0.00024 2.07255 A64 2.08771 0.00019 -0.00021 0.00074 0.00054 2.08824 A65 2.09806 0.00009 -0.00025 0.00073 0.00048 2.09854 A66 2.09740 -0.00029 0.00046 -0.00147 -0.00102 2.09639 A67 2.09887 -0.00041 0.00044 -0.00158 -0.00114 2.09772 A68 2.09193 0.00011 -0.00000 0.00038 0.00038 2.09231 A69 2.09238 0.00031 -0.00044 0.00120 0.00076 2.09314 A70 2.08683 0.00032 -0.00052 0.00138 0.00086 2.08769 A71 2.09741 -0.00032 0.00068 -0.00166 -0.00098 2.09643 A72 2.09895 -0.00000 -0.00016 0.00028 0.00012 2.09907 A73 2.10835 -0.00009 0.00041 -0.00050 -0.00009 2.10826 A74 2.08114 -0.00016 0.00037 -0.00098 -0.00061 2.08053 A75 2.09369 0.00025 -0.00078 0.00148 0.00071 2.09440 A76 3.13933 0.00022 -0.00286 0.01223 0.00937 3.14870 A77 3.14153 0.00000 0.00006 0.00000 0.00006 3.14159 D1 0.00598 0.00007 0.00031 0.00049 0.00080 0.00678 D2 3.13288 0.00005 -0.00087 0.00129 0.00042 3.13330 D3 -0.00698 -0.00007 0.00004 -0.00088 -0.00083 -0.00781 D4 3.12527 -0.00004 -0.00026 -0.00083 -0.00110 3.12417 D5 -0.85478 -0.00003 -0.00646 0.00060 -0.00585 -0.86063 D6 1.68334 -0.00012 -0.01151 0.00098 -0.01054 1.67280 D7 2.90598 0.00002 -0.01075 0.00160 -0.00916 2.89683 D8 -0.00835 0.00005 -0.00037 0.00167 0.00130 -0.00705 D9 3.13425 -0.00000 -0.00062 0.00054 -0.00008 3.13417 D10 0.00672 -0.00002 0.00101 -0.00140 -0.00040 0.00632 D11 -3.13846 0.00011 -0.00099 0.00401 0.00301 -3.13544 D12 -0.00178 0.00005 0.00102 0.00025 0.00127 -0.00051 D13 3.11931 0.00004 -0.00027 0.00053 0.00025 3.11957 D14 0.00641 -0.00006 -0.00039 -0.00123 -0.00161 0.00480 D15 -3.13617 -0.00001 -0.00014 -0.00012 -0.00026 -3.13643 D16 -0.00333 -0.00002 -0.00134 0.00078 -0.00056 -0.00389 D17 -3.14150 -0.00014 0.00057 -0.00438 -0.00381 3.13787 D18 -3.12169 -0.00000 0.00007 0.00051 0.00058 -3.12111 D19 0.02332 -0.00012 0.00197 -0.00464 -0.00267 0.02065 D20 -0.82226 -0.00002 0.00927 -0.00195 0.00732 -0.81494 D21 -2.97488 0.00008 0.01068 -0.00190 0.00879 -2.96609 D22 1.23899 -0.00007 0.01170 -0.00395 0.00775 1.24674 D23 2.29401 -0.00004 0.00773 -0.00166 0.00607 2.30007 D24 0.14138 0.00006 0.00915 -0.00161 0.00754 0.14892 D25 -1.92793 -0.00009 0.01016 -0.00366 0.00650 -1.92143 D26 -0.00320 -0.00004 -0.00056 0.00004 -0.00053 -0.00372 D27 -3.13101 -0.00003 0.00053 -0.00072 -0.00018 -3.13120 D28 -0.00242 -0.00002 0.00061 -0.00075 -0.00014 -0.00256 D29 -3.13490 -0.00001 0.00147 -0.00089 0.00057 -3.13433 D30 1.16883 -0.00003 0.00305 0.00055 0.00360 1.17243 D31 -1.32767 0.00007 0.00591 0.00196 0.00787 -1.31981 D32 -2.63165 0.00002 0.00720 0.00020 0.00741 -2.62423 D33 -3.00455 -0.00011 0.00169 0.00050 0.00219 -3.00236 D34 0.78212 -0.00001 0.00456 0.00191 0.00646 0.78859 D35 -0.52185 -0.00006 0.00584 0.00015 0.00601 -0.51584 D36 -0.90978 0.00005 0.00068 0.00311 0.00379 -0.90599 D37 2.87690 0.00015 0.00355 0.00452 0.00806 2.88496 D38 1.57293 0.00010 0.00483 0.00276 0.00760 1.58053 D39 -0.02829 0.00022 0.00034 0.00222 0.00255 -0.02574 D40 -2.58786 0.00012 -0.00294 0.00251 -0.00043 -2.58829 D41 2.45914 -0.00004 -0.00211 0.00009 -0.00203 2.45711 D42 -0.10044 -0.00014 -0.00539 0.00037 -0.00500 -0.10543 D43 0.07826 -0.00004 -0.00298 0.00170 -0.00128 0.07698 D44 2.67064 -0.00003 0.00125 0.00210 0.00335 2.67399 D45 -2.39546 0.00013 -0.00813 0.00390 -0.00423 -2.39969 D46 0.19692 0.00015 -0.00390 0.00430 0.00041 0.19732 D47 -2.92397 0.00006 0.00520 0.00209 0.00731 -2.91667 D48 0.23408 0.00008 0.00481 0.00338 0.00819 0.24227 D49 -0.29174 0.00009 0.00739 0.00203 0.00942 -0.28232 D50 2.86631 0.00012 0.00700 0.00332 0.01030 2.87662 D51 2.25145 0.00009 0.00850 0.00236 0.01087 2.26231 D52 -0.87369 0.00012 0.00811 0.00365 0.01175 -0.86194 D53 0.09442 -0.00007 -0.01012 -0.00321 -0.01333 0.08109 D54 3.12028 -0.00005 -0.00273 -0.00368 -0.00640 3.11388 D55 -2.49079 -0.00005 -0.01248 -0.00220 -0.01468 -2.50547 D56 0.53507 -0.00003 -0.00509 -0.00267 -0.00775 0.52732 D57 1.25702 -0.00009 -0.01386 -0.00249 -0.01635 1.24067 D58 -2.00031 -0.00007 -0.00647 -0.00296 -0.00942 -2.00973 D59 -0.21414 -0.00015 -0.00392 -0.00191 -0.00581 -0.21995 D60 -2.55914 -0.00005 -0.00036 -0.00082 -0.00118 -2.56031 D61 2.27755 -0.00001 -0.00160 -0.00125 -0.00285 2.27471 D62 -0.06744 0.00008 0.00196 -0.00016 0.00178 -0.06566 D63 3.13343 0.00004 0.00144 -0.00078 0.00062 3.13405 D64 -0.19709 0.00005 0.00053 -0.00165 -0.00116 -0.19825 D65 -0.02485 0.00002 0.00184 -0.00208 -0.00026 -0.02511 D66 2.92782 0.00002 0.00092 -0.00295 -0.00204 2.92578 D67 -2.83292 0.00006 -0.00940 0.00107 -0.00837 -2.84128 D68 0.48885 -0.00003 -0.01394 0.00055 -0.01342 0.47543 D69 0.49398 0.00004 -0.00834 0.00180 -0.00659 0.48739 D70 -2.46744 -0.00005 -0.01288 0.00128 -0.01164 -2.47908 D71 -0.25510 -0.00003 0.01004 -0.00237 0.00764 -0.24746 D72 2.69406 0.00007 0.01508 -0.00183 0.01319 2.70726 D73 2.75226 0.00007 0.00488 0.00248 0.00736 2.75962 D74 -0.27007 0.00005 -0.00283 0.00290 0.00007 -0.26999 D75 -0.07597 0.00010 0.01293 0.00040 0.01334 -0.06264 D76 3.05011 0.00008 0.01171 0.00124 0.01295 3.06307 D77 1.25412 0.00005 0.01468 -0.00017 0.01451 1.26863 D78 -1.90297 0.00003 0.01345 0.00068 0.01412 -1.88885 D79 -2.68975 0.00001 0.00937 -0.00062 0.00874 -2.68100 D80 0.43634 0.00000 0.00814 0.00022 0.00836 0.44470 D81 0.00688 0.00007 -0.00037 0.00111 0.00074 0.00762 D82 3.13858 0.00005 -0.00130 0.00126 -0.00004 3.13853 D83 -3.12434 0.00003 -0.00000 0.00104 0.00103 -3.12331 D84 0.00735 0.00002 -0.00094 0.00119 0.00025 0.00760 D85 -2.95834 -0.00001 0.00076 0.00004 0.00080 -2.95754 D86 0.18330 0.00000 0.00036 0.00062 0.00098 0.18428 D87 0.19356 0.00001 0.00174 -0.00012 0.00162 0.19518 D88 -2.94799 0.00002 0.00133 0.00047 0.00180 -2.94619 D89 -3.13325 0.00001 -0.00035 0.00073 0.00038 -3.13287 D90 0.01966 0.00002 -0.00045 0.00118 0.00073 0.02039 D91 0.00830 0.00000 0.00006 0.00014 0.00020 0.00850 D92 -3.12198 0.00001 -0.00004 0.00060 0.00055 -3.12142 D93 3.13527 -0.00002 0.00031 -0.00077 -0.00046 3.13481 D94 -0.00459 -0.00003 0.00068 -0.00127 -0.00059 -0.00518 D95 -0.00628 -0.00001 -0.00009 -0.00020 -0.00029 -0.00657 D96 3.13705 -0.00002 0.00028 -0.00070 -0.00041 3.13663 D97 -0.00476 0.00000 -0.00007 0.00010 0.00003 -0.00473 D98 -3.14036 0.00000 0.00005 0.00007 0.00011 -3.14025 D99 3.12571 -0.00001 0.00003 -0.00035 -0.00032 3.12539 D100 -0.00989 -0.00001 0.00015 -0.00039 -0.00024 -0.01013 D101 -0.00087 -0.00001 0.00012 -0.00030 -0.00018 -0.00106 D102 -3.13924 -0.00001 0.00026 -0.00037 -0.00011 -3.13935 D103 3.13472 -0.00001 -0.00000 -0.00026 -0.00026 3.13447 D104 -0.00364 -0.00001 0.00014 -0.00033 -0.00019 -0.00383 D105 0.00286 0.00000 -0.00015 0.00025 0.00010 0.00296 D106 -3.14047 0.00001 -0.00003 0.00022 0.00019 -3.14028 D107 3.14122 0.00000 -0.00030 0.00032 0.00002 3.14125 D108 -0.00211 0.00001 -0.00017 0.00029 0.00012 -0.00199 D109 0.00077 0.00000 0.00014 0.00000 0.00014 0.00091 D110 3.14062 0.00001 -0.00024 0.00050 0.00027 3.14088 D111 -3.13908 0.00000 0.00001 0.00003 0.00005 -3.13904 D112 0.00076 0.00001 -0.00036 0.00053 0.00017 0.00093 Item Value Threshold Converged? Maximum Force 0.001049 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.078014 0.000006 NO RMS Displacement 0.016547 0.000004 NO Predicted change in Energy=-3.143882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.710833 5.248001 7.300556 2 9 0 -1.108481 8.018088 3.934271 3 9 0 3.901003 9.703372 3.986819 4 8 0 3.120362 5.630734 4.845940 5 1 0 3.287463 5.416215 3.907188 6 7 0 5.259031 7.465584 0.929077 7 7 0 4.357570 6.053170 2.435290 8 7 0 4.971917 7.083241 3.063155 9 7 0 2.061821 7.507888 8.465384 10 7 0 -0.521097 9.417126 15.372466 11 6 0 4.554887 6.330607 1.158959 12 6 0 5.498282 7.912211 2.152539 13 6 0 4.958983 7.167631 4.514441 14 6 0 3.559438 6.919754 5.044876 15 6 0 2.445477 8.023075 4.939042 16 6 0 1.082050 7.552584 4.608615 17 6 0 0.131722 8.433558 4.245313 18 6 0 0.372180 9.852223 4.416140 19 6 0 1.660546 10.256774 4.369557 20 6 0 2.676617 9.390625 4.456028 21 6 0 3.109366 7.542616 6.296747 22 6 0 2.328402 6.875866 7.358483 23 6 0 1.054043 5.471858 8.867796 24 6 0 1.339017 6.724372 9.336917 25 6 0 0.939447 7.284888 10.642686 26 6 0 0.399082 6.474532 11.649387 27 6 0 0.018686 7.015902 12.866998 28 6 0 0.181269 8.387061 13.096124 29 6 0 0.726089 9.206814 12.101808 30 6 0 1.100711 8.653657 10.886974 31 6 0 -0.208473 8.952601 14.356456 32 1 0 4.176682 5.691218 0.374781 33 1 0 6.035850 8.809573 2.419279 34 1 0 0.855238 6.496897 4.678266 35 1 0 -0.457249 10.481020 4.733965 36 1 0 3.749773 8.318834 6.702318 37 1 0 0.494829 4.679674 9.343279 38 1 0 0.280828 5.408309 11.493090 39 1 0 -0.397341 6.380930 13.640484 40 1 0 0.852581 10.268228 12.280968 41 1 0 1.522592 9.282729 10.112473 42 1 0 5.342128 8.143107 4.800653 43 1 0 5.610847 6.392852 4.925410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.191704 0.000000 3 F 5.968922 5.285629 0.000000 4 O 2.856291 4.941024 4.234840 0.000000 5 H 3.745532 5.108308 4.331569 0.977342 0.000000 6 N 7.622541 7.062696 4.025137 4.825184 4.117784 7 N 5.596814 5.998797 3.992452 2.742329 1.928037 8 N 5.653171 6.213214 2.977431 2.952347 2.515701 9 N 2.566536 5.553567 5.316040 4.212433 5.162795 10 N 9.355150 11.538398 12.217604 11.764553 12.726547 11 C 6.854188 6.528682 4.449708 4.017650 3.161525 12 C 6.924224 6.843618 3.020619 4.256061 3.767826 13 C 4.690191 6.154185 2.797801 2.419187 2.496035 14 C 3.361576 4.922321 2.997446 1.376203 1.904976 15 C 3.717188 3.693266 2.418405 2.487455 2.927351 16 C 3.599030 2.338773 3.599863 2.811503 3.149591 17 C 4.687843 1.344420 3.985815 4.141080 4.379200 18 C 5.595597 2.405952 3.557957 5.055512 5.332549 19 C 5.803541 3.587297 2.339314 4.874244 5.127540 20 C 5.117168 4.059933 1.347994 3.806011 4.058361 21 C 2.868586 4.857736 3.260570 2.400053 3.203637 22 C 1.742036 4.984181 4.672899 2.913834 3.868051 23 C 1.713980 5.958143 7.059378 4.524405 5.440487 24 C 2.542574 6.070629 6.637904 4.953596 5.915207 25 C 3.989207 7.052264 7.675965 6.410528 7.373741 26 C 4.705040 8.011138 9.022406 7.375924 8.330932 27 C 6.080634 9.059166 10.057458 8.710709 9.670682 28 C 6.766230 9.259544 9.927161 9.181565 10.144502 29 C 6.300312 8.455021 8.728098 8.436143 9.385152 30 C 4.983285 7.322879 7.520350 7.050613 7.998770 31 C 8.197165 10.502632 11.179482 10.609706 11.572157 32 H 7.364999 6.783601 5.405571 4.594642 3.652976 33 H 7.430844 7.345960 2.795288 4.949119 4.613284 34 H 3.027902 2.593018 4.476189 2.430873 2.770949 35 H 6.218718 2.670139 4.489691 6.028027 6.352848 36 H 3.734324 5.599568 3.051844 3.326887 4.056067 37 H 2.444253 6.555378 8.095135 5.293769 6.155678 38 H 4.432601 8.116456 9.375357 7.231668 8.160014 39 H 6.776622 9.868971 11.077348 9.501633 10.452058 40 H 7.123466 8.864324 8.854651 9.051454 9.979523 41 H 4.921518 6.833157 6.584635 6.605021 7.521321 42 H 5.274226 6.509732 2.274553 3.354148 3.529287 43 H 4.707666 6.983776 3.842403 2.605697 2.718218 6 7 8 9 10 6 N 0.000000 7 N 2.253047 0.000000 8 N 2.186987 1.353767 0.000000 9 N 8.186567 6.614280 6.150858 0.000000 10 N 15.678963 14.229831 13.679888 7.617376 0.000000 11 C 1.355300 1.320956 2.089578 7.809303 15.405063 12 C 1.324227 2.199365 1.339206 7.198941 14.603566 13 C 3.610214 2.434459 1.453795 4.911137 12.368839 14 C 4.486240 2.863201 2.439066 3.780031 11.381860 15 C 4.930183 3.715561 3.284073 3.584369 10.936191 16 C 5.567203 4.207210 4.211864 3.979524 11.041153 17 C 6.182531 5.176893 5.162203 4.731929 11.189598 18 C 6.460416 5.851487 5.536732 4.974652 11.001287 19 C 5.707605 5.355896 4.768981 4.949060 11.248492 20 C 4.776404 4.248245 3.540129 4.471868 11.375178 21 C 5.782636 4.322882 3.759818 2.408640 9.953026 22 C 7.090390 5.388152 5.047873 1.302209 8.877024 23 C 9.202181 7.254540 7.186108 2.307156 7.768972 24 C 9.306325 7.562714 7.258570 1.376922 6.865769 25 C 10.632293 8.975636 8.587826 2.459694 5.389846 26 C 11.812127 10.037269 9.747037 3.737700 4.833932 27 C 13.045206 11.339017 10.984278 4.877567 3.512066 28 C 13.216272 11.685116 11.194227 5.074759 2.595396 29 C 12.182339 10.796976 10.209498 4.230143 3.506694 30 C 10.856466 9.423408 8.869305 2.846158 4.830402 31 C 14.573927 13.090824 12.564617 6.476586 1.160082 32 H 2.151068 2.099863 3.130093 8.557499 16.151843 33 H 2.151850 3.227172 2.127617 7.351373 14.530923 34 H 5.864143 4.182603 4.460878 4.101245 11.170852 35 H 7.499726 6.933414 6.619089 5.395249 10.691756 36 H 6.027953 4.869310 4.032844 2.572006 9.727180 37 H 10.062689 8.032905 8.078453 3.350367 7.734769 38 H 11.858046 9.953864 9.791604 4.092331 5.635889 39 H 13.955318 12.176740 11.882847 5.839450 3.497650 40 H 12.495481 11.268941 10.586838 4.862141 3.488369 41 H 10.079572 8.798084 8.150366 2.480671 5.644665 42 H 3.931291 3.306378 2.068639 4.959251 12.155811 43 H 4.152735 2.808343 2.086351 5.135203 12.485509 11 12 13 14 15 11 C 0.000000 12 C 2.092527 0.000000 13 C 3.481834 2.534527 0.000000 14 C 4.054425 3.620732 1.517079 0.000000 15 C 4.647912 4.134792 2.688825 1.571441 0.000000 16 C 5.045192 5.066039 3.897136 2.593887 1.479689 17 C 5.788987 5.783725 4.997744 3.831467 2.450147 18 C 6.364436 5.929962 5.315586 4.376447 2.813853 19 C 5.839516 5.014017 4.521447 3.898404 2.435127 20 C 4.874656 3.931102 3.186582 2.689111 1.468645 21 C 5.473149 4.797706 2.595825 1.468912 1.585860 22 C 6.609739 6.182557 3.885055 2.621098 2.680204 23 C 8.509967 8.414349 6.088998 4.794593 4.886707 24 C 8.796356 8.386045 6.046230 4.836327 4.717223 25 C 10.194270 9.657075 7.329788 6.191377 5.945133 26 C 11.284525 10.874690 8.495913 7.335233 7.184320 27 C 12.574773 12.067683 9.705398 8.586720 8.352018 28 C 12.878410 12.176131 9.897416 8.853678 8.473318 29 C 11.944798 11.110256 8.924337 7.940957 7.460748 30 C 10.581218 9.807075 7.596295 6.571291 6.130573 31 C 14.273696 13.512404 11.258507 10.248666 9.828284 32 H 1.080181 3.136855 4.464143 4.868272 5.409908 33 H 3.150703 1.079531 2.871468 4.074040 4.456295 34 H 5.108873 5.471770 4.161423 2.761504 2.219479 35 H 7.424830 6.980751 6.353133 5.377086 3.809117 36 H 5.943912 4.891127 2.752138 2.177330 2.213098 37 H 9.284004 9.337589 7.031092 5.734636 5.863502 38 H 11.221073 10.988050 8.583815 7.390075 7.380938 39 H 13.428163 13.002926 10.611021 9.477917 9.300181 40 H 12.365719 11.389400 9.316393 8.420237 7.841040 41 H 9.903295 9.002499 6.900752 5.950877 5.403965 42 H 4.143288 2.662744 1.086403 2.175827 2.902437 43 H 3.912171 3.163849 1.092751 2.121363 3.560531 16 17 18 19 20 16 C 0.000000 17 C 1.345818 0.000000 18 C 2.414394 1.449004 0.000000 19 C 2.775689 2.382615 1.351191 0.000000 20 C 2.438098 2.727062 2.350552 1.337944 0.000000 21 C 2.638162 3.724047 4.045139 3.630399 2.643984 22 C 3.094045 4.116265 4.619836 4.561825 3.856100 23 C 4.740340 5.566839 6.282497 6.595257 6.119899 24 C 4.807162 5.504845 5.910353 6.103763 5.720241 25 C 6.041689 6.549675 6.758910 6.978842 6.762146 26 C 7.155495 7.663523 7.983068 8.300155 8.089201 27 C 8.343839 8.738191 8.921136 9.241507 9.135005 28 C 8.575871 8.851072 8.804843 9.046384 9.049042 29 C 7.681870 7.916800 7.720835 7.858965 7.892800 30 C 6.374205 6.715582 6.621103 6.734992 6.662106 31 C 9.932064 10.130171 9.997818 10.243645 10.321535 32 H 5.564781 6.234031 6.936914 6.567608 5.708974 33 H 5.559978 6.191488 6.095222 5.004125 3.971199 34 H 1.082021 2.112245 3.400039 3.857525 3.426437 35 H 3.310723 2.185810 1.088279 2.160586 3.329764 36 H 3.476705 4.374966 4.357295 3.682697 2.710391 37 H 5.569154 6.341352 7.144718 7.563124 7.130110 38 H 7.255057 7.855230 8.357028 8.726738 8.433201 39 H 9.226919 9.631326 9.885877 10.257054 10.142076 40 H 8.142013 8.273899 7.890460 7.952569 8.082510 41 H 5.786184 6.089268 5.839176 5.826566 5.773974 42 H 4.305097 5.247961 5.269659 4.267022 2.963109 43 H 4.685653 5.886241 6.298431 5.553715 4.220979 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.888790 2.423479 0.000000 24 C 3.611966 2.217213 1.367506 0.000000 25 C 4.864377 3.589217 2.539772 1.476098 0.000000 26 C 6.094030 4.721779 3.028461 2.508668 1.400757 27 C 7.279968 5.974791 4.410175 3.780176 2.422338 28 C 7.451065 6.309866 5.209501 4.270428 2.794455 29 C 6.492172 5.522667 4.951391 3.766009 2.422469 30 C 5.132182 4.137392 3.768700 2.486284 1.399718 31 C 8.829215 7.727884 6.620793 5.705743 4.229785 32 H 6.295754 7.320630 9.051536 9.457253 10.883443 33 H 5.020383 6.471487 8.805801 8.617542 9.793999 34 H 2.965485 3.081784 4.317684 4.689224 6.016837 35 H 4.878242 5.257859 6.668153 6.206944 6.861414 36 H 1.084953 2.129085 4.479009 3.910903 4.949088 37 H 4.930882 3.482048 1.079981 2.212122 2.945044 38 H 6.289505 4.841617 2.737529 2.738770 2.162987 39 H 8.220523 6.865725 5.070649 4.653341 3.404547 40 H 6.952190 6.157680 5.890287 4.632815 3.404677 41 H 4.483928 3.745234 4.036272 2.679623 2.147685 42 H 2.753926 4.151017 6.485746 6.214129 7.365425 43 H 3.075700 4.114316 6.095499 6.149783 7.436730 26 27 28 29 30 26 C 0.000000 27 C 1.385770 0.000000 28 C 2.407957 1.399647 0.000000 29 C 2.788724 2.426114 1.399103 0.000000 30 C 2.412912 2.788103 2.407653 1.386415 0.000000 31 C 3.719969 2.453750 1.435330 2.453869 3.720301 32 H 11.916400 13.232505 13.603803 12.719637 11.346534 33 H 11.064379 12.189273 12.183993 11.050011 9.802131 34 H 6.986065 8.247698 8.653744 7.903753 6.577228 35 H 8.037930 8.853236 8.643962 7.570271 6.604999 36 H 6.253165 7.322699 7.322542 6.251853 4.963968 37 H 2.923837 4.254559 5.284590 5.306408 4.306116 38 H 1.084086 2.130891 3.384168 3.872652 3.401745 39 H 2.146513 1.083766 2.157703 3.408114 3.871856 40 H 3.872555 3.408289 2.157296 1.083835 2.147470 41 H 3.392691 3.871388 3.391687 2.144209 1.083313 42 H 8.609472 9.730136 9.772862 8.703227 7.435966 43 H 8.507705 9.732897 10.010882 9.125784 7.809790 31 32 33 34 35 31 C 0.000000 32 H 15.011777 0.000000 33 H 13.472500 4.166607 0.000000 34 H 10.041381 5.495552 6.106574 0.000000 35 H 9.746297 7.963542 7.093084 4.195111 0.000000 36 H 8.640324 6.864717 4.879693 3.974239 5.123329 37 H 6.624537 9.747472 9.782676 5.019416 7.470464 38 H 4.582607 11.784503 11.270445 6.925084 8.483096 39 H 2.676150 14.049067 13.160536 9.050070 9.805122 40 H 2.676633 13.181652 11.235964 8.486697 7.662780 41 H 4.595320 10.712879 8.931888 6.143031 5.855256 42 H 11.080516 5.192144 2.568340 4.780917 6.253243 43 H 11.373717 4.822587 3.507401 4.763164 7.319259 36 37 38 39 40 36 H 0.000000 37 H 5.550929 0.000000 38 H 6.592133 2.279999 0.000000 39 H 8.312170 4.707039 2.453000 0.000000 40 H 6.581428 6.323760 4.956457 4.303681 0.000000 41 H 4.185521 4.778710 4.296418 4.955143 2.474367 42 H 2.486525 7.491804 8.825225 10.685944 8.979270 43 H 3.214095 6.973248 8.515448 10.585414 9.579346 41 42 43 41 H 0.000000 42 H 6.641011 0.000000 43 H 7.209081 1.775153 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255548 0.0643621 0.0619797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7743378655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7401844840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.016641 -0.006863 0.005740 Rot= 1.000000 0.000130 0.000130 -0.000382 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2627 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1955 1832. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31471461 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000112319 0.000120014 -0.000066349 2 9 0.000764254 0.000337848 0.000117732 3 9 0.000995128 0.000159589 -0.000180991 4 8 0.000012834 0.000182877 0.000426757 5 1 0.000091699 -0.000039928 -0.000453774 6 7 -0.000088648 -0.000211556 0.001239436 7 7 0.000035752 -0.000239059 -0.000358305 8 7 -0.000102342 0.000369315 0.001092174 9 7 0.000067758 -0.000262426 -0.000439501 10 7 -0.000002766 -0.000363045 -0.000164420 11 6 -0.000122739 -0.000014080 -0.000518396 12 6 0.000284879 0.000188713 -0.001198217 13 6 0.000325979 -0.000171955 -0.000325232 14 6 -0.000368034 0.000144243 0.000042340 15 6 -0.000353497 0.000002183 -0.000009408 16 6 0.000614865 -0.000258790 0.000137448 17 6 -0.001293710 -0.000032719 -0.000341503 18 6 0.000386773 -0.000332653 0.000172640 19 6 0.000196229 -0.000198931 -0.000333545 20 6 -0.001185733 0.000194957 0.000380774 21 6 0.000162235 -0.000075433 -0.000121051 22 6 -0.000013935 0.000364568 0.000245609 23 6 -0.000015829 -0.000114911 0.000036400 24 6 -0.000169834 -0.000060623 0.000116487 25 6 -0.000003821 -0.000340583 0.000019299 26 6 -0.000067578 0.000194279 0.000207008 27 6 0.000169212 -0.000167285 -0.000506930 28 6 -0.000146693 -0.000035756 0.000376910 29 6 0.000077048 -0.000406306 -0.000367510 30 6 -0.000046188 0.000502975 0.000248440 31 6 0.000087195 0.000608351 0.000032468 32 1 -0.000006577 -0.000042239 -0.000051848 33 1 -0.000051447 0.000107472 -0.000006457 34 1 -0.000088500 -0.000005643 0.000141773 35 1 -0.000127142 0.000034570 0.000042942 36 1 0.000041146 0.000001992 0.000070156 37 1 -0.000093179 0.000039881 0.000175116 38 1 0.000025150 -0.000113908 -0.000062046 39 1 -0.000040207 -0.000015102 0.000104200 40 1 -0.000012380 0.000116162 0.000079936 41 1 0.000029692 -0.000056948 -0.000034885 42 1 0.000012933 0.000036036 0.000010633 43 1 -0.000092301 -0.000146146 0.000023690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293710 RMS 0.000336800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004463 RMS 0.000162785 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-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= -2.71D-05 DEPred=-3.14D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 5.0454D-01 2.0230D-01 Trust test= 8.63D-01 RLast= 6.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00289 0.00973 0.01061 0.01089 0.01132 Eigenvalues --- 0.01444 0.01572 0.01577 0.01612 0.01654 Eigenvalues --- 0.01780 0.01787 0.01838 0.01968 0.02046 Eigenvalues --- 0.02098 0.02105 0.02126 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02214 0.02217 Eigenvalues --- 0.02231 0.02348 0.02383 0.02431 0.02459 Eigenvalues --- 0.02517 0.02557 0.02564 0.02623 0.02756 Eigenvalues --- 0.03249 0.03868 0.04637 0.05135 0.05612 Eigenvalues --- 0.06576 0.09164 0.09241 0.10828 0.12373 Eigenvalues --- 0.12784 0.15809 0.15879 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16069 Eigenvalues --- 0.16287 0.17564 0.17948 0.20396 0.20916 Eigenvalues --- 0.21993 0.22695 0.22923 0.23180 0.23419 Eigenvalues --- 0.23733 0.23989 0.24269 0.24511 0.24617 Eigenvalues --- 0.24880 0.24982 0.24999 0.25000 0.25601 Eigenvalues --- 0.28729 0.29878 0.30508 0.30873 0.31686 Eigenvalues --- 0.32831 0.33266 0.33500 0.34456 0.34952 Eigenvalues --- 0.35000 0.35080 0.35155 0.35310 0.35347 Eigenvalues --- 0.35409 0.35427 0.35446 0.35567 0.35700 Eigenvalues --- 0.35913 0.35921 0.36044 0.37774 0.40198 Eigenvalues --- 0.40648 0.41929 0.42548 0.45764 0.46215 Eigenvalues --- 0.46785 0.47860 0.47994 0.48924 0.49003 Eigenvalues --- 0.49908 0.51012 0.51896 0.52593 0.54216 Eigenvalues --- 0.54854 0.56583 0.57773 0.58019 0.61634 Eigenvalues --- 0.62548 0.65357 1.28193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.33358742D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80337 0.83619 -0.39896 -0.12740 -0.27554 RFO-DIIS coefs: 0.16234 Iteration 1 RMS(Cart)= 0.00492720 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29197 0.00002 -0.00033 0.00009 -0.00024 3.29173 R2 3.23895 0.00014 0.00006 0.00031 0.00037 3.23932 R3 2.54059 -0.00084 0.00042 -0.00107 -0.00064 2.53994 R4 2.54734 0.00100 -0.00030 0.00132 0.00102 2.54836 R5 1.84691 0.00046 0.00066 0.00035 0.00101 1.84792 R6 2.60065 -0.00016 -0.00057 -0.00005 -0.00062 2.60003 R7 2.56115 -0.00022 -0.00051 -0.00008 -0.00058 2.56056 R8 2.50243 -0.00065 -0.00050 -0.00035 -0.00085 2.50157 R9 2.55825 0.00060 -0.00118 0.00155 0.00037 2.55862 R10 2.49625 0.00001 0.00033 -0.00015 0.00018 2.49642 R11 2.53073 0.00052 0.00024 0.00042 0.00066 2.53139 R12 2.74727 -0.00021 0.00031 -0.00091 -0.00060 2.74667 R13 2.46082 -0.00040 0.00006 -0.00047 -0.00041 2.46041 R14 2.60201 0.00017 -0.00097 0.00060 -0.00037 2.60164 R15 2.19224 -0.00029 -0.00009 -0.00015 -0.00024 2.19200 R16 2.04125 0.00007 -0.00009 0.00028 0.00019 2.04143 R17 2.04002 0.00006 0.00006 0.00017 0.00023 2.04025 R18 2.86686 0.00019 0.00001 0.00001 0.00002 2.86688 R19 2.05300 0.00004 0.00028 -0.00012 0.00017 2.05317 R20 2.06500 0.00006 0.00051 0.00002 0.00052 2.06552 R21 2.96959 -0.00009 0.00228 -0.00104 0.00124 2.97084 R22 2.77584 0.00001 -0.00039 0.00007 -0.00034 2.77550 R23 2.79621 -0.00016 -0.00077 0.00003 -0.00074 2.79547 R24 2.77534 0.00003 -0.00140 0.00091 -0.00048 2.77486 R25 2.99684 -0.00004 0.00129 0.00005 0.00135 2.99819 R26 2.54323 0.00037 -0.00005 0.00043 0.00037 2.54360 R27 2.04472 0.00003 -0.00004 0.00014 0.00010 2.04482 R28 2.73822 -0.00014 -0.00103 -0.00010 -0.00113 2.73709 R29 2.55338 -0.00002 0.00117 -0.00052 0.00065 2.55403 R30 2.05655 0.00013 0.00011 0.00023 0.00034 2.05689 R31 2.52835 -0.00039 0.00135 -0.00090 0.00045 2.52880 R32 2.79126 0.00001 -0.00020 0.00013 -0.00007 2.79120 R33 2.05026 0.00005 0.00021 0.00007 0.00028 2.05054 R34 2.58421 -0.00010 0.00025 -0.00025 0.00000 2.58422 R35 2.04087 0.00010 0.00001 0.00024 0.00025 2.04112 R36 2.78942 -0.00010 0.00014 -0.00029 -0.00015 2.78928 R37 2.64705 -0.00010 -0.00025 -0.00009 -0.00034 2.64670 R38 2.64508 0.00023 -0.00079 0.00058 -0.00021 2.64487 R39 2.61873 -0.00024 0.00051 -0.00054 -0.00003 2.61870 R40 2.04863 0.00012 0.00018 0.00022 0.00040 2.04902 R41 2.64495 0.00016 -0.00057 0.00039 -0.00018 2.64477 R42 2.04802 0.00010 0.00009 0.00018 0.00027 2.04829 R43 2.64392 0.00001 -0.00034 0.00013 -0.00021 2.64371 R44 2.71238 -0.00004 0.00051 -0.00020 0.00031 2.71269 R45 2.61994 -0.00029 0.00062 -0.00060 0.00002 2.61996 R46 2.04815 0.00013 -0.00000 0.00026 0.00026 2.04841 R47 2.04716 0.00000 0.00024 -0.00005 0.00019 2.04735 A1 1.55419 0.00011 -0.00127 0.00096 -0.00031 1.55388 A2 1.86490 -0.00011 -0.00038 0.00025 -0.00013 1.86478 A3 1.79220 0.00068 -0.00283 0.00350 0.00067 1.79287 A4 1.79315 0.00016 -0.00180 0.00192 0.00012 1.79327 A5 1.91134 -0.00032 0.00006 -0.00046 -0.00041 1.91093 A6 2.09800 -0.00001 0.00052 -0.00065 -0.00013 2.09787 A7 2.27360 0.00033 -0.00059 0.00114 0.00055 2.27415 A8 1.94906 0.00015 -0.00035 0.00059 0.00024 1.94930 A9 2.00136 -0.00034 0.00289 -0.00316 -0.00027 2.00108 A10 2.15853 0.00017 -0.00173 0.00164 -0.00009 2.15844 A11 2.12330 0.00018 -0.00116 0.00152 0.00036 2.12367 A12 1.92670 -0.00017 0.00169 -0.00179 -0.00010 1.92660 A13 2.21257 0.00007 -0.00142 0.00104 -0.00038 2.21219 A14 2.14391 0.00011 -0.00027 0.00075 0.00048 2.14440 A15 1.92598 -0.00005 0.00208 -0.00265 -0.00056 1.92541 A16 1.88807 0.00002 -0.00127 0.00145 0.00017 1.88824 A17 1.90601 0.00004 -0.00015 -0.00015 -0.00030 1.90571 A18 1.96053 0.00000 -0.00134 0.00121 -0.00013 1.96040 A19 1.87861 -0.00006 0.00064 -0.00059 0.00005 1.87867 A20 1.90409 0.00004 0.00007 0.00070 0.00077 1.90487 A21 1.97886 -0.00012 0.00061 -0.00155 -0.00094 1.97792 A22 2.00615 -0.00004 0.00261 -0.00238 0.00022 2.00637 A23 2.00712 0.00004 -0.00136 0.00206 0.00070 2.00781 A24 2.11261 0.00013 -0.00290 0.00255 -0.00034 2.11227 A25 2.10756 0.00006 0.00065 0.00007 0.00073 2.10829 A26 2.03194 -0.00009 -0.00018 -0.00110 -0.00126 2.03068 A27 2.17046 -0.00006 -0.00056 0.00027 -0.00028 2.17018 A28 1.94728 0.00014 0.00117 0.00030 0.00145 1.94873 A29 2.07212 -0.00007 0.00043 -0.00048 -0.00004 2.07208 A30 2.09185 -0.00004 -0.00116 0.00073 -0.00043 2.09142 A31 2.09762 -0.00009 -0.00097 0.00032 -0.00070 2.09693 A32 2.08174 0.00009 0.00084 -0.00010 0.00077 2.08251 A33 2.10369 0.00000 0.00013 -0.00023 -0.00008 2.10361 A34 2.10779 0.00022 -0.00111 0.00107 -0.00002 2.10777 A35 2.07478 0.00001 -0.00041 0.00009 -0.00030 2.07448 A36 2.08505 -0.00022 0.00124 -0.00099 0.00021 2.08527 A37 2.03454 0.00023 0.00258 -0.00008 0.00249 2.03703 A38 2.06422 -0.00015 -0.00114 0.00002 -0.00110 2.06312 A39 2.16976 -0.00006 -0.00170 0.00055 -0.00112 2.16863 A40 2.12711 -0.00006 -0.00363 0.00100 -0.00267 2.12445 A41 2.06402 -0.00017 -0.00147 0.00059 -0.00087 2.06315 A42 2.11425 0.00016 -0.00091 0.00012 -0.00078 2.11347 A43 2.09965 0.00001 0.00259 -0.00071 0.00185 2.10150 A44 2.19345 -0.00003 0.00037 -0.00022 0.00015 2.19360 A45 2.02761 0.00005 0.00057 0.00004 0.00061 2.02823 A46 2.13036 -0.00006 -0.00006 -0.00040 -0.00046 2.12989 A47 1.92878 0.00010 -0.00190 0.00126 -0.00066 1.92812 A48 1.94586 -0.00001 0.00004 -0.00010 -0.00008 1.94578 A49 1.99241 -0.00010 0.00117 -0.00096 0.00021 1.99261 A50 2.19611 -0.00005 -0.00022 0.00029 0.00007 2.19618 A51 2.09457 0.00015 -0.00095 0.00066 -0.00029 2.09429 A52 1.93205 -0.00018 0.00112 -0.00096 0.00016 1.93221 A53 2.10040 0.00027 -0.00101 0.00144 0.00043 2.10083 A54 2.25068 -0.00009 -0.00012 -0.00046 -0.00059 2.25010 A55 1.99703 0.00002 -0.00065 0.00035 -0.00030 1.99673 A56 2.07823 0.00001 -0.00031 0.00017 -0.00014 2.07809 A57 2.20788 -0.00004 0.00095 -0.00052 0.00044 2.20831 A58 2.11823 -0.00003 0.00080 -0.00042 0.00038 2.11861 A59 2.08809 -0.00001 -0.00029 0.00009 -0.00019 2.08790 A60 2.07686 0.00005 -0.00051 0.00032 -0.00019 2.07667 A61 2.10757 -0.00003 0.00027 -0.00016 0.00011 2.10768 A62 2.10301 -0.00004 -0.00028 -0.00013 -0.00041 2.10260 A63 2.07255 0.00007 0.00001 0.00028 0.00029 2.07284 A64 2.08824 0.00007 0.00034 0.00008 0.00041 2.08866 A65 2.09854 0.00002 0.00030 0.00006 0.00036 2.09890 A66 2.09639 -0.00009 -0.00064 -0.00014 -0.00078 2.09561 A67 2.09772 -0.00011 -0.00073 -0.00009 -0.00083 2.09690 A68 2.09231 0.00015 0.00041 0.00002 0.00044 2.09275 A69 2.09314 -0.00004 0.00032 0.00007 0.00039 2.09353 A70 2.08769 0.00010 0.00046 0.00021 0.00067 2.08836 A71 2.09643 -0.00012 -0.00057 -0.00026 -0.00083 2.09560 A72 2.09907 0.00002 0.00011 0.00005 0.00016 2.09922 A73 2.10826 -0.00008 0.00017 -0.00036 -0.00019 2.10807 A74 2.08053 -0.00003 -0.00052 0.00003 -0.00050 2.08003 A75 2.09440 0.00011 0.00035 0.00034 0.00069 2.09508 A76 3.14870 -0.00060 -0.00451 -0.00463 -0.00914 3.13956 A77 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D1 0.00678 -0.00000 -0.00103 0.00122 0.00019 0.00697 D2 3.13330 -0.00002 -0.00086 0.00066 -0.00020 3.13310 D3 -0.00781 -0.00000 0.00135 -0.00158 -0.00023 -0.00804 D4 3.12417 -0.00000 -0.00036 -0.00017 -0.00054 3.12364 D5 -0.86063 -0.00001 -0.00393 0.00174 -0.00219 -0.86282 D6 1.67280 -0.00001 -0.00455 0.00073 -0.00383 1.66897 D7 2.89683 -0.00000 -0.00407 0.00091 -0.00315 2.89367 D8 -0.00705 -0.00003 -0.00091 0.00079 -0.00012 -0.00718 D9 3.13417 0.00002 -0.00039 0.00064 0.00025 3.13442 D10 0.00632 0.00001 0.00096 -0.00093 0.00003 0.00635 D11 -3.13544 0.00006 0.00144 0.00089 0.00234 -3.13311 D12 -0.00051 -0.00003 0.00017 -0.00030 -0.00013 -0.00064 D13 3.11957 0.00001 -0.00018 0.00062 0.00043 3.12000 D14 0.00480 0.00004 0.00048 -0.00032 0.00016 0.00495 D15 -3.13643 -0.00001 -0.00003 -0.00018 -0.00021 -3.13664 D16 -0.00389 0.00001 -0.00076 0.00083 0.00007 -0.00382 D17 3.13787 -0.00003 -0.00122 -0.00091 -0.00213 3.13574 D18 -3.12111 -0.00003 -0.00037 -0.00018 -0.00056 -3.12167 D19 0.02065 -0.00008 -0.00084 -0.00192 -0.00276 0.01789 D20 -0.81494 -0.00005 0.00192 -0.00200 -0.00008 -0.81502 D21 -2.96609 -0.00004 0.00311 -0.00278 0.00033 -2.96577 D22 1.24674 -0.00013 0.00384 -0.00437 -0.00053 1.24621 D23 2.30007 -0.00001 0.00150 -0.00089 0.00060 2.30068 D24 0.14892 0.00001 0.00268 -0.00167 0.00101 0.14993 D25 -1.92143 -0.00008 0.00342 -0.00327 0.00015 -1.92128 D26 -0.00372 0.00001 0.00039 -0.00049 -0.00010 -0.00383 D27 -3.13120 0.00002 0.00023 0.00003 0.00026 -3.13094 D28 -0.00256 -0.00001 0.00070 -0.00078 -0.00008 -0.00264 D29 -3.13433 -0.00003 0.00104 -0.00125 -0.00021 -3.13454 D30 1.17243 -0.00001 0.00160 -0.00218 -0.00058 1.17185 D31 -1.31981 0.00006 0.00006 0.00093 0.00098 -1.31883 D32 -2.62423 -0.00004 0.00095 -0.00057 0.00038 -2.62385 D33 -3.00236 -0.00002 0.00052 -0.00136 -0.00084 -3.00320 D34 0.78859 0.00006 -0.00102 0.00175 0.00072 0.78930 D35 -0.51584 -0.00004 -0.00013 0.00024 0.00012 -0.51572 D36 -0.90599 0.00000 0.00021 -0.00014 0.00007 -0.90591 D37 2.88496 0.00008 -0.00133 0.00297 0.00163 2.88659 D38 1.58053 -0.00002 -0.00044 0.00146 0.00103 1.58157 D39 -0.02574 0.00009 -0.00301 0.00337 0.00036 -0.02538 D40 -2.58829 0.00005 -0.00427 0.00436 0.00011 -2.58817 D41 2.45711 -0.00001 -0.00215 0.00054 -0.00162 2.45549 D42 -0.10543 -0.00005 -0.00341 0.00153 -0.00187 -0.10730 D43 0.07698 -0.00003 -0.00341 0.00283 -0.00058 0.07639 D44 2.67399 -0.00002 -0.00135 0.00221 0.00087 2.67486 D45 -2.39969 0.00005 -0.00346 0.00247 -0.00099 -2.40068 D46 0.19732 0.00006 -0.00139 0.00185 0.00046 0.19778 D47 -2.91667 0.00006 0.00280 0.00167 0.00447 -2.91219 D48 0.24227 0.00008 0.00273 0.00241 0.00514 0.24741 D49 -0.28232 0.00004 0.00339 0.00086 0.00426 -0.27806 D50 2.87662 0.00007 0.00333 0.00161 0.00493 2.88154 D51 2.26231 0.00008 0.00366 0.00197 0.00563 2.26794 D52 -0.86194 0.00011 0.00359 0.00272 0.00630 -0.85564 D53 0.08109 -0.00008 -0.00380 -0.00317 -0.00697 0.07412 D54 3.11388 -0.00007 -0.00169 -0.00323 -0.00492 3.10896 D55 -2.50547 -0.00006 -0.00465 -0.00182 -0.00646 -2.51193 D56 0.52732 -0.00005 -0.00253 -0.00188 -0.00441 0.52291 D57 1.24067 -0.00010 -0.00554 -0.00248 -0.00801 1.23265 D58 -2.00973 -0.00008 -0.00343 -0.00253 -0.00596 -2.01569 D59 -0.21995 -0.00003 -0.00154 -0.00071 -0.00223 -0.22218 D60 -2.56031 -0.00006 0.00087 -0.00164 -0.00077 -2.56108 D61 2.27471 0.00008 -0.00038 0.00030 -0.00009 2.27461 D62 -0.06566 0.00005 0.00203 -0.00064 0.00138 -0.06429 D63 3.13405 -0.00001 0.00219 -0.00226 -0.00009 3.13395 D64 -0.19825 0.00002 0.00043 -0.00120 -0.00079 -0.19904 D65 -0.02511 -0.00003 0.00226 -0.00302 -0.00077 -0.02588 D66 2.92578 0.00000 0.00050 -0.00196 -0.00147 2.92432 D67 -2.84128 0.00009 -0.00599 0.00346 -0.00255 -2.84383 D68 0.47543 0.00001 -0.00456 0.00054 -0.00404 0.47140 D69 0.48739 0.00004 -0.00418 0.00231 -0.00190 0.48550 D70 -2.47908 -0.00005 -0.00275 -0.00061 -0.00338 -2.48246 D71 -0.24746 -0.00012 0.00485 -0.00335 0.00150 -0.24597 D72 2.70726 -0.00004 0.00344 -0.00029 0.00312 2.71037 D73 2.75962 0.00009 0.00087 0.00311 0.00400 2.76362 D74 -0.26999 0.00010 -0.00126 0.00314 0.00188 -0.26811 D75 -0.06264 0.00005 0.00534 -0.00047 0.00487 -0.05776 D76 3.06307 0.00004 0.00553 -0.00106 0.00447 3.06754 D77 1.26863 -0.00004 0.00640 -0.00139 0.00500 1.27363 D78 -1.88885 -0.00005 0.00659 -0.00199 0.00460 -1.88425 D79 -2.68100 0.00003 0.00321 0.00008 0.00330 -2.67771 D80 0.44470 0.00002 0.00340 -0.00051 0.00289 0.44759 D81 0.00762 0.00001 -0.00146 0.00168 0.00022 0.00785 D82 3.13853 0.00003 -0.00183 0.00219 0.00036 3.13889 D83 -3.12331 0.00001 0.00045 0.00011 0.00056 -3.12275 D84 0.00760 0.00003 0.00008 0.00062 0.00069 0.00830 D85 -2.95754 0.00001 0.00061 -0.00000 0.00060 -2.95694 D86 0.18428 0.00002 0.00031 0.00041 0.00072 0.18500 D87 0.19518 -0.00001 0.00100 -0.00054 0.00046 0.19564 D88 -2.94619 -0.00001 0.00070 -0.00012 0.00058 -2.94560 D89 -3.13287 0.00000 -0.00010 0.00036 0.00026 -3.13261 D90 0.02039 0.00001 0.00016 0.00042 0.00058 0.02097 D91 0.00850 0.00000 0.00020 -0.00005 0.00015 0.00864 D92 -3.12142 0.00001 0.00045 0.00001 0.00046 -3.12097 D93 3.13481 -0.00000 0.00003 -0.00033 -0.00030 3.13451 D94 -0.00518 -0.00001 0.00015 -0.00069 -0.00055 -0.00572 D95 -0.00657 -0.00000 -0.00026 0.00008 -0.00018 -0.00675 D96 3.13663 -0.00001 -0.00015 -0.00028 -0.00043 3.13620 D97 -0.00473 0.00000 -0.00005 0.00007 0.00003 -0.00471 D98 -3.14025 0.00000 0.00011 -0.00003 0.00008 -3.14017 D99 3.12539 -0.00001 -0.00030 0.00002 -0.00029 3.12510 D100 -0.01013 -0.00001 -0.00014 -0.00009 -0.00023 -0.01036 D101 -0.00106 -0.00000 -0.00004 -0.00012 -0.00017 -0.00122 D102 -3.13935 -0.00000 0.00017 -0.00030 -0.00013 -3.13948 D103 3.13447 -0.00000 -0.00020 -0.00001 -0.00021 3.13425 D104 -0.00383 -0.00000 0.00001 -0.00019 -0.00018 -0.00400 D105 0.00296 0.00000 -0.00002 0.00015 0.00013 0.00309 D106 -3.14028 0.00000 0.00012 0.00005 0.00016 -3.14011 D107 3.14125 0.00001 -0.00023 0.00032 0.00009 3.14134 D108 -0.00199 0.00000 -0.00010 0.00022 0.00013 -0.00186 D109 0.00091 -0.00000 0.00017 -0.00013 0.00004 0.00096 D110 3.14088 0.00001 0.00006 0.00024 0.00029 3.14118 D111 -3.13904 -0.00000 0.00004 -0.00002 0.00001 -3.13903 D112 0.00093 0.00001 -0.00008 0.00034 0.00026 0.00120 Item Value Threshold Converged? Maximum Force 0.001004 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.025001 0.000006 NO RMS Displacement 0.004929 0.000004 NO Predicted change in Energy=-1.401007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.717840 5.243973 7.303676 2 9 0 -1.104608 8.020022 3.933754 3 9 0 3.907652 9.704957 4.000049 4 8 0 3.121062 5.630656 4.844824 5 1 0 3.284663 5.418892 3.904275 6 7 0 5.251484 7.466779 0.927560 7 7 0 4.351795 6.054447 2.434341 8 7 0 4.968865 7.083348 3.061876 9 7 0 2.063277 7.505816 8.466112 10 7 0 -0.531045 9.412900 15.371402 11 6 0 4.546498 6.332746 1.157699 12 6 0 5.494244 7.912364 2.150222 13 6 0 4.959668 7.165919 4.512976 14 6 0 3.560903 6.918747 5.045820 15 6 0 2.447388 8.023665 4.942209 16 6 0 1.084353 7.553240 4.611820 17 6 0 0.135449 8.434619 4.245069 18 6 0 0.376820 9.852849 4.413108 19 6 0 1.665142 10.259118 4.370480 20 6 0 2.679888 9.391503 4.461441 21 6 0 3.112854 7.540194 6.298909 22 6 0 2.331955 6.873049 7.360397 23 6 0 1.059057 5.468785 8.870155 24 6 0 1.341310 6.722361 9.338086 25 6 0 0.940068 7.284087 10.642734 26 6 0 0.401083 6.474723 11.650721 27 6 0 0.018891 7.017609 12.867075 28 6 0 0.178035 8.389424 13.094108 29 6 0 0.721669 9.207904 12.098249 30 6 0 1.098264 8.653536 10.884567 31 6 0 -0.213764 8.956669 14.353223 32 1 0 4.166000 5.694550 0.373524 33 1 0 6.032048 8.810118 2.415652 34 1 0 0.855819 6.498082 4.684619 35 1 0 -0.454199 10.482745 4.725178 36 1 0 3.753632 8.316070 6.704938 37 1 0 0.500366 4.676538 9.346445 38 1 0 0.285660 5.407713 11.496231 39 1 0 -0.396115 6.383436 13.641965 40 1 0 0.845660 10.270009 12.275886 41 1 0 1.519566 9.281659 10.108843 42 1 0 5.344180 8.140825 4.799631 43 1 0 5.611621 6.389350 4.921152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.198947 0.000000 3 F 5.967378 5.288304 0.000000 4 O 2.857360 4.939172 4.234655 0.000000 5 H 3.747193 5.102201 4.332164 0.977876 0.000000 6 N 7.621179 7.052885 4.031813 4.822345 4.113765 7 N 5.595088 5.990331 3.996865 2.739476 1.924424 8 N 5.652020 6.206819 2.979794 2.950185 2.513282 9 N 2.566421 5.553573 5.308828 4.212939 5.163080 10 N 9.355513 11.536415 12.210446 11.766567 12.728186 11 C 6.852720 6.518311 4.456331 4.014934 3.157695 12 C 6.923845 6.836478 3.025314 4.254300 3.765150 13 C 4.689492 6.151458 2.795808 2.418187 2.495649 14 C 3.361497 4.921026 2.996137 1.375877 1.904993 15 C 3.719605 3.692381 2.418011 2.487934 2.926291 16 C 3.602792 2.338635 3.602105 2.810482 3.146017 17 C 4.694600 1.344079 3.987896 4.139542 4.373591 18 C 5.603166 2.404925 3.557986 5.054124 5.326766 19 C 5.810172 3.588287 2.339479 4.875179 5.125230 20 C 5.119165 4.059782 1.348532 3.805994 4.056825 21 C 2.868493 4.859134 3.256172 2.400159 3.203703 22 C 1.741907 4.986722 4.668454 2.914505 3.868721 23 C 1.714174 5.963080 7.055322 4.525633 5.442038 24 C 2.542878 6.072334 6.631487 4.954668 5.916245 25 C 3.989524 7.052143 7.667622 6.411422 7.374477 26 C 4.705889 8.012905 9.014611 7.377734 8.332901 27 C 6.081416 9.059322 10.048306 8.712268 9.672277 28 C 6.767124 9.257090 9.916782 9.182750 10.145355 29 C 6.300240 8.450168 8.716558 8.435991 9.384389 30 C 4.983149 7.319002 7.509642 7.050390 7.997983 31 C 8.198251 10.499346 11.168447 10.610989 11.573045 32 H 7.363662 6.772177 5.413114 4.592223 3.649513 33 H 7.431188 7.338988 2.797161 4.948100 4.611349 34 H 3.029081 2.592947 4.479549 2.430930 2.769995 35 H 6.229859 2.667281 4.489600 6.028231 6.347879 36 H 3.733727 5.600858 3.044528 3.327404 4.056758 37 H 2.444817 6.561407 8.091881 5.295562 6.157972 38 H 4.433449 8.120842 9.368985 7.233977 8.162839 39 H 6.777985 9.870650 11.068940 9.504046 10.454715 40 H 7.123525 8.857605 8.842203 9.051062 9.978273 41 H 4.920486 6.827133 6.572632 6.603371 7.518856 42 H 5.273740 6.507780 2.269240 3.353393 3.528766 43 H 4.706361 6.981531 3.839946 2.604673 2.718558 6 7 8 9 10 6 N 0.000000 7 N 2.252668 0.000000 8 N 2.186824 1.353962 0.000000 9 N 8.185106 6.612567 6.150340 0.000000 10 N 15.679592 14.229858 13.682114 7.619088 0.000000 11 C 1.354991 1.321051 2.089902 7.807393 15.404485 12 C 1.323775 2.199493 1.339554 7.199117 14.606687 13 C 3.609831 2.434256 1.453476 4.912423 12.373450 14 C 4.485362 2.862228 2.438336 3.779673 11.383430 15 C 4.928537 3.714026 3.282939 3.582402 10.934766 16 C 5.562933 4.202853 4.208628 3.976947 11.037955 17 C 6.173848 5.169288 5.156335 4.732484 11.189125 18 C 6.450172 5.843270 5.530175 4.977906 11.004635 19 C 5.701991 5.352196 4.765767 4.951099 11.249871 20 C 4.775561 4.247394 3.539177 4.469163 11.372678 21 C 5.781913 4.321724 3.759237 2.408228 9.954655 22 C 7.089257 5.386640 5.047257 1.301994 8.878277 23 C 9.200720 7.252918 7.185368 2.306773 7.768570 24 C 9.304868 7.561139 7.258117 1.376727 6.866266 25 C 10.630442 8.973829 8.587252 2.459359 5.390391 26 C 11.810874 10.036255 9.746964 3.737349 4.831688 27 C 13.043535 11.337710 10.984010 4.877124 3.508775 28 C 13.214236 11.683450 11.193907 5.074766 2.595451 29 C 12.179286 10.794128 10.208253 4.229590 3.510676 30 C 10.853553 9.420565 8.868006 2.845599 4.833526 31 C 14.571793 13.089193 12.564374 6.476725 1.159957 32 H 2.150820 2.100242 3.130590 8.555239 16.150068 33 H 2.151339 3.227588 2.128309 7.352579 14.535783 34 H 5.863082 4.181197 4.460154 4.095506 11.163641 35 H 7.488175 6.924979 6.613024 5.403182 10.700119 36 H 6.028511 4.869367 4.033397 2.572071 9.729804 37 H 10.061620 8.031769 8.078120 3.349998 7.732854 38 H 11.857317 9.953370 9.791757 4.091892 5.632537 39 H 13.954393 12.176276 11.883230 5.839332 3.490961 40 H 12.492153 11.265876 10.585537 4.861865 3.494592 41 H 10.075562 8.793998 8.148004 2.479477 5.649492 42 H 3.931395 3.306417 2.068552 4.960912 12.161364 43 H 4.152027 2.807766 2.086067 5.138480 12.493275 11 12 13 14 15 11 C 0.000000 12 C 2.092491 0.000000 13 C 3.481777 2.534868 0.000000 14 C 4.053675 3.620714 1.517090 0.000000 15 C 4.646287 4.134115 2.689148 1.572099 0.000000 16 C 5.040536 5.063158 3.895876 2.593113 1.479297 17 C 5.779886 5.777355 4.995445 3.830510 2.449480 18 C 6.354135 5.922345 5.313386 4.375805 2.813026 19 C 5.834430 5.009873 4.521292 3.899753 2.436397 20 C 4.873904 3.930673 3.186421 2.689277 1.468392 21 C 5.472231 4.798034 2.596221 1.468733 1.586576 22 C 6.608298 6.182732 3.885674 2.621005 2.680462 23 C 8.508270 8.414242 6.089338 4.794493 4.887089 24 C 8.794530 8.386200 6.047392 4.836187 4.715987 25 C 10.192021 9.657019 7.331104 6.190936 5.942641 26 C 11.283091 10.875044 8.497403 7.335280 7.182668 27 C 12.572898 12.067768 9.706917 8.586481 8.349446 28 C 12.875995 12.176136 9.899334 8.853340 8.469782 29 C 11.941167 11.109416 8.925620 7.939662 7.455832 30 C 10.577729 9.806261 7.597409 6.570011 6.126050 31 C 14.271193 13.512408 11.260624 10.248365 9.824430 32 H 1.080279 3.136812 4.464292 4.867767 5.408446 33 H 3.150663 1.079652 2.872657 4.074510 4.455534 34 H 5.107603 5.471595 4.161375 2.761323 2.219650 35 H 7.413256 6.972892 6.352662 5.378283 3.809643 36 H 5.944247 4.892662 2.753555 2.177688 2.213365 37 H 9.282768 9.337827 7.031701 5.734960 5.864423 38 H 11.220325 10.988654 8.585074 7.390416 7.380480 39 H 13.427170 13.003619 10.612970 9.478304 9.298474 40 H 12.361728 11.388454 9.317897 8.418869 7.835459 41 H 9.898555 9.000705 6.901042 5.948496 5.397917 42 H 4.143563 2.663471 1.086491 2.175812 2.902663 43 H 3.911684 3.164080 1.093028 2.121614 3.561432 16 17 18 19 20 16 C 0.000000 17 C 1.346014 0.000000 18 C 2.414185 1.448404 0.000000 19 C 2.778009 2.384216 1.351535 0.000000 20 C 2.438761 2.727016 2.349319 1.338185 0.000000 21 C 2.638419 3.726016 4.048519 3.634178 2.644068 22 C 3.094163 4.119273 4.624747 4.566148 3.855855 23 C 4.741204 5.571413 6.288938 6.600129 6.119769 24 C 4.805619 5.506791 5.914863 6.106605 5.718197 25 C 6.038641 6.549905 6.761955 6.979807 6.758444 26 C 7.153753 7.665210 7.987201 8.301891 8.086180 27 C 8.340944 8.738449 8.923915 9.241734 9.130770 28 C 8.571454 8.849256 8.805730 9.044828 9.043581 29 C 7.675680 7.912904 7.719862 7.855800 7.886010 30 C 6.368532 6.712516 6.621074 6.732946 6.656025 31 C 9.927218 10.127649 9.997891 10.241182 10.315506 32 H 5.560075 6.224323 6.925863 6.562411 5.708508 33 H 5.557210 6.185277 6.087588 4.999082 3.969917 34 H 1.082075 2.112419 3.399650 3.859932 3.427670 35 H 3.310889 2.184721 1.088461 2.160423 3.329094 36 H 3.476794 4.376787 4.360853 3.686044 2.709753 37 H 5.570739 6.346682 7.151733 7.568496 7.130531 38 H 7.255089 7.859013 8.362905 8.730145 8.431559 39 H 9.225169 9.632838 9.889695 10.258173 10.138653 40 H 8.134846 8.268439 7.887783 7.947774 8.074758 41 H 5.778763 6.084168 5.837254 5.822836 5.766417 42 H 4.304259 5.246402 5.268310 4.266925 2.962603 43 H 4.684707 5.884613 6.297387 5.554551 4.221293 21 22 23 24 25 21 C 0.000000 22 C 1.477039 0.000000 23 C 3.888460 2.423137 0.000000 24 C 3.611622 2.217056 1.367508 0.000000 25 C 4.863682 3.588877 2.539984 1.476021 0.000000 26 C 6.093506 4.721632 3.029255 2.508711 1.400576 27 C 7.279183 5.974501 4.410915 3.780176 2.422245 28 C 7.450442 6.309850 5.210385 4.270833 2.794941 29 C 6.490867 5.521938 4.951306 3.765684 2.422249 30 C 5.130922 4.136653 3.768558 2.485983 1.399607 31 C 8.828634 7.727987 6.621892 5.706312 4.230436 32 H 6.294895 7.319084 9.049686 9.455086 10.880715 33 H 5.021363 6.472514 8.806574 8.618692 9.794994 34 H 2.964141 3.078857 4.315028 4.684096 6.010327 35 H 4.884577 5.266587 6.679115 6.216370 6.869706 36 H 1.085099 2.129109 4.478385 3.910585 4.948472 37 H 4.930831 3.481919 1.080113 2.211933 2.944998 38 H 6.289091 4.841452 2.738275 2.738665 2.162750 39 H 8.220184 6.865870 5.071911 4.653696 3.404694 40 H 6.950994 6.157146 5.890356 4.632726 3.404677 41 H 4.481837 3.743706 4.035396 2.678777 2.147359 42 H 2.754525 4.151901 6.486235 6.215511 7.366957 43 H 3.076766 4.115834 6.096548 6.152703 7.440461 26 27 28 29 30 26 C 0.000000 27 C 1.385754 0.000000 28 C 2.408152 1.399553 0.000000 29 C 2.788070 2.425363 1.398993 0.000000 30 C 2.412526 2.787767 2.408038 1.386424 0.000000 31 C 3.720432 2.454123 1.435495 2.454194 3.720872 32 H 11.914632 13.230186 13.600716 12.715197 11.342338 33 H 11.065638 12.190299 12.185068 11.050386 9.802513 34 H 6.980967 8.241538 8.646159 7.894494 6.568417 35 H 8.047291 8.861234 8.649896 7.574302 6.610160 36 H 6.252273 7.321627 7.322006 6.251077 4.963281 37 H 2.924553 4.255263 5.285300 5.306097 4.305788 38 H 1.084296 2.131230 3.384581 3.872205 3.401444 39 H 2.146837 1.083909 2.157263 3.407362 3.871662 40 H 3.872038 3.407515 2.156805 1.083973 2.147688 41 H 3.392239 3.871149 3.392284 2.144718 1.083412 42 H 8.610896 9.731596 9.774927 8.704946 7.437548 43 H 8.511409 9.737095 10.016055 9.130530 7.814041 31 32 33 34 35 31 C 0.000000 32 H 15.008523 0.000000 33 H 13.473576 4.166436 0.000000 34 H 10.033472 5.494407 6.106314 0.000000 35 H 9.751204 7.950468 7.085407 4.194678 0.000000 36 H 8.639842 6.865072 4.881930 3.972919 5.130280 37 H 6.625506 9.746104 9.783756 5.017668 7.481934 38 H 4.583330 11.783630 11.271835 6.921853 8.494145 39 H 2.675943 14.047739 13.162073 9.045138 9.814112 40 H 2.676298 13.176711 11.236286 8.476725 7.664730 41 H 4.596174 10.707353 8.931407 6.132786 5.858515 42 H 11.082756 5.192571 2.569917 4.780921 6.253904 43 H 11.379376 4.822187 3.509189 4.762921 7.320413 36 37 38 39 40 36 H 0.000000 37 H 5.550450 0.000000 38 H 6.591044 2.280854 0.000000 39 H 8.311306 4.708361 2.453777 0.000000 40 H 6.581006 6.323588 4.956146 4.302746 0.000000 41 H 4.184493 4.777777 4.295908 4.955046 2.475290 42 H 2.488121 7.492485 8.826266 10.687669 8.981341 43 H 3.216561 6.974372 8.518283 10.589877 9.584676 41 42 43 41 H 0.000000 42 H 6.642056 0.000000 43 H 7.212663 1.775938 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257062 0.0643868 0.0619869 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9150888410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8809348145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.003327 0.000737 -0.000742 Rot= 1.000000 -0.000045 0.000078 -0.000014 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2251 2168. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 931 278. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31472599 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006556 0.000125432 0.000029303 2 9 0.000530322 0.000229945 0.000045650 3 9 0.000712531 0.000098145 -0.000093005 4 8 -0.000169676 0.000015604 0.000186918 5 1 0.000097032 0.000003100 -0.000055270 6 7 -0.000025992 -0.000094652 0.000732188 7 7 0.000114684 -0.000147110 -0.000442360 8 7 -0.000045749 0.000414682 0.000597448 9 7 0.000118873 -0.000048028 -0.000334243 10 7 0.000021225 0.000073247 -0.000032568 11 6 -0.000191868 -0.000221973 -0.000376362 12 6 0.000158449 0.000285604 -0.000673558 13 6 0.000457459 -0.000131916 -0.000107995 14 6 -0.000176980 0.000210855 0.000104473 15 6 -0.000343946 -0.000121089 0.000104926 16 6 0.000575213 -0.000059563 0.000137784 17 6 -0.001016240 -0.000079631 -0.000297571 18 6 0.000120273 -0.000101172 0.000246161 19 6 0.000266834 -0.000236136 -0.000392669 20 6 -0.000881702 0.000121668 0.000284535 21 6 0.000160497 -0.000025284 -0.000249262 22 6 0.000066967 0.000345090 0.000061630 23 6 -0.000086592 -0.000243083 0.000116901 24 6 -0.000174720 -0.000176760 0.000072326 25 6 -0.000020247 -0.000284493 -0.000014083 26 6 -0.000102319 -0.000062672 0.000226562 27 6 0.000013658 -0.000336908 -0.000186229 28 6 0.000001233 0.000311461 0.000149831 29 6 0.000135130 -0.000084138 -0.000355586 30 6 -0.000008663 0.000576369 0.000222829 31 6 -0.000008279 -0.000253971 -0.000106100 32 1 -0.000004718 -0.000017086 0.000031690 33 1 -0.000025025 -0.000026631 0.000040508 34 1 -0.000033305 0.000031307 0.000126932 35 1 -0.000075969 -0.000018265 0.000038352 36 1 0.000031320 -0.000082466 -0.000020653 37 1 -0.000025022 0.000068550 0.000101676 38 1 0.000005409 0.000021224 0.000006170 39 1 -0.000000516 -0.000027552 -0.000007867 40 1 0.000007243 0.000046863 -0.000003762 41 1 -0.000020717 -0.000033004 0.000061822 42 1 0.000044616 -0.000083656 0.000004291 43 1 -0.000207278 0.000018094 0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016240 RMS 0.000247132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703949 RMS 0.000126439 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -1.14D-05 DEPred=-1.40D-05 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4110D-02 Trust test= 8.13D-01 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00965 0.01087 0.01092 0.01117 Eigenvalues --- 0.01446 0.01576 0.01612 0.01646 0.01657 Eigenvalues --- 0.01785 0.01790 0.01844 0.01998 0.02084 Eigenvalues --- 0.02101 0.02104 0.02123 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02246 0.02367 0.02382 0.02462 0.02501 Eigenvalues --- 0.02522 0.02546 0.02566 0.02725 0.02925 Eigenvalues --- 0.03551 0.04614 0.05148 0.05629 0.06128 Eigenvalues --- 0.06573 0.09160 0.09216 0.10748 0.12473 Eigenvalues --- 0.12856 0.15702 0.15834 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16126 Eigenvalues --- 0.16370 0.17522 0.17941 0.20469 0.20925 Eigenvalues --- 0.21876 0.22302 0.22927 0.23219 0.23295 Eigenvalues --- 0.23774 0.24071 0.24257 0.24529 0.24665 Eigenvalues --- 0.24884 0.24976 0.24999 0.25540 0.26169 Eigenvalues --- 0.28894 0.29848 0.30524 0.30807 0.32154 Eigenvalues --- 0.32896 0.33309 0.33726 0.34618 0.34946 Eigenvalues --- 0.34993 0.35115 0.35205 0.35322 0.35391 Eigenvalues --- 0.35410 0.35438 0.35442 0.35692 0.35760 Eigenvalues --- 0.35911 0.35929 0.36118 0.38004 0.40367 Eigenvalues --- 0.41127 0.41949 0.42531 0.45721 0.46152 Eigenvalues --- 0.46763 0.46850 0.47962 0.49042 0.49105 Eigenvalues --- 0.49963 0.50459 0.51359 0.52486 0.54016 Eigenvalues --- 0.54642 0.56673 0.57061 0.57888 0.61537 Eigenvalues --- 0.63624 0.64729 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.48034769D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27396 0.02603 -0.10026 -0.35030 -0.02561 RFO-DIIS coefs: 0.05270 0.12347 Iteration 1 RMS(Cart)= 0.00370142 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29173 0.00008 -0.00028 0.00026 -0.00003 3.29170 R2 3.23932 0.00003 0.00070 -0.00043 0.00028 3.23959 R3 2.53994 -0.00057 -0.00115 0.00025 -0.00090 2.53904 R4 2.54836 0.00070 0.00142 -0.00018 0.00124 2.54960 R5 1.84792 0.00007 0.00194 -0.00126 0.00068 1.84860 R6 2.60003 -0.00001 -0.00055 0.00018 -0.00037 2.59966 R7 2.56056 -0.00002 -0.00115 0.00073 -0.00042 2.56014 R8 2.50157 -0.00028 -0.00164 0.00079 -0.00085 2.50073 R9 2.55862 0.00049 0.00024 0.00034 0.00059 2.55920 R10 2.49642 -0.00009 0.00040 -0.00035 0.00005 2.49648 R11 2.53139 0.00029 0.00123 -0.00051 0.00072 2.53211 R12 2.74667 0.00008 -0.00092 0.00070 -0.00023 2.74644 R13 2.46041 -0.00020 -0.00066 0.00026 -0.00040 2.46001 R14 2.60164 0.00035 -0.00101 0.00109 0.00008 2.60171 R15 2.19200 -0.00001 -0.00042 0.00028 -0.00015 2.19186 R16 2.04143 -0.00001 0.00031 -0.00023 0.00007 2.04151 R17 2.04025 -0.00003 0.00041 -0.00033 0.00008 2.04033 R18 2.86688 0.00031 0.00005 0.00054 0.00058 2.86747 R19 2.05317 -0.00006 0.00037 -0.00032 0.00005 2.05322 R20 2.06552 -0.00013 0.00113 -0.00099 0.00014 2.06566 R21 2.97084 -0.00005 0.00094 -0.00022 0.00072 2.97156 R22 2.77550 -0.00015 0.00029 -0.00076 -0.00046 2.77504 R23 2.79547 -0.00021 -0.00008 -0.00062 -0.00070 2.79477 R24 2.77486 -0.00004 0.00036 -0.00065 -0.00030 2.77456 R25 2.99819 -0.00009 0.00098 -0.00026 0.00071 2.99891 R26 2.54360 0.00033 0.00026 0.00024 0.00051 2.54411 R27 2.04482 -0.00002 0.00020 -0.00017 0.00003 2.04485 R28 2.73709 -0.00005 -0.00085 0.00007 -0.00077 2.73632 R29 2.55403 0.00011 -0.00009 0.00055 0.00045 2.55448 R30 2.05689 0.00006 0.00044 -0.00015 0.00029 2.05718 R31 2.52880 -0.00029 -0.00023 0.00025 0.00001 2.52882 R32 2.79120 0.00003 -0.00018 0.00016 -0.00002 2.79118 R33 2.05054 -0.00005 0.00058 -0.00048 0.00010 2.05064 R34 2.58422 -0.00007 0.00006 -0.00009 -0.00003 2.58418 R35 2.04112 0.00001 0.00041 -0.00026 0.00015 2.04127 R36 2.78928 -0.00006 -0.00018 0.00002 -0.00015 2.78912 R37 2.64670 0.00007 -0.00068 0.00055 -0.00013 2.64657 R38 2.64487 0.00038 -0.00075 0.00101 0.00025 2.64513 R39 2.61870 -0.00029 0.00024 -0.00053 -0.00028 2.61841 R40 2.04902 -0.00002 0.00074 -0.00053 0.00021 2.04923 R41 2.64477 0.00025 -0.00062 0.00076 0.00014 2.64491 R42 2.04829 0.00001 0.00049 -0.00031 0.00018 2.04847 R43 2.64371 0.00015 -0.00048 0.00050 0.00002 2.64373 R44 2.71269 -0.00020 0.00076 -0.00079 -0.00004 2.71266 R45 2.61996 -0.00034 0.00036 -0.00067 -0.00031 2.61965 R46 2.04841 0.00005 0.00042 -0.00020 0.00022 2.04863 R47 2.04735 -0.00007 0.00044 -0.00041 0.00002 2.04737 A1 1.55388 0.00022 -0.00118 0.00130 0.00012 1.55400 A2 1.86478 -0.00009 0.00056 -0.00105 -0.00049 1.86429 A3 1.79287 0.00045 -0.00005 0.00091 0.00086 1.79373 A4 1.79327 0.00021 -0.00039 0.00076 0.00037 1.79364 A5 1.91093 -0.00024 -0.00085 0.00028 -0.00057 1.91036 A6 2.09787 0.00012 -0.00000 -0.00004 -0.00005 2.09783 A7 2.27415 0.00012 0.00087 -0.00021 0.00066 2.27480 A8 1.94930 0.00004 0.00032 -0.00013 0.00020 1.94950 A9 2.00108 -0.00030 0.00065 -0.00118 -0.00053 2.00055 A10 2.15844 0.00019 -0.00086 0.00108 0.00023 2.15866 A11 2.12367 0.00011 0.00021 0.00009 0.00030 2.12397 A12 1.92660 -0.00012 0.00065 -0.00078 -0.00013 1.92647 A13 2.21219 0.00011 -0.00122 0.00113 -0.00010 2.21209 A14 2.14440 0.00001 0.00057 -0.00034 0.00023 2.14462 A15 1.92541 0.00015 0.00028 -0.00005 0.00024 1.92565 A16 1.88824 -0.00010 -0.00056 0.00056 0.00000 1.88824 A17 1.90571 0.00008 -0.00077 0.00080 0.00003 1.90574 A18 1.96040 -0.00001 -0.00070 0.00061 -0.00009 1.96031 A19 1.87867 -0.00014 0.00054 -0.00116 -0.00062 1.87805 A20 1.90487 0.00004 0.00122 -0.00077 0.00045 1.90532 A21 1.97792 0.00004 -0.00165 0.00101 -0.00061 1.97731 A22 2.00637 -0.00015 0.00184 -0.00169 0.00015 2.00652 A23 2.00781 -0.00009 0.00002 -0.00016 -0.00013 2.00768 A24 2.11227 0.00013 0.00017 0.00008 0.00026 2.11253 A25 2.10829 0.00004 0.00051 0.00005 0.00056 2.10886 A26 2.03068 -0.00001 -0.00137 0.00025 -0.00111 2.02957 A27 2.17018 -0.00004 0.00010 -0.00067 -0.00057 2.16961 A28 1.94873 0.00005 0.00138 -0.00017 0.00120 1.94993 A29 2.07208 -0.00005 0.00021 -0.00017 0.00004 2.07211 A30 2.09142 0.00004 -0.00108 0.00104 -0.00004 2.09138 A31 2.09693 0.00006 -0.00079 0.00065 -0.00014 2.09679 A32 2.08251 -0.00003 0.00104 -0.00071 0.00034 2.08284 A33 2.10361 -0.00003 -0.00026 0.00006 -0.00021 2.10340 A34 2.10777 0.00019 -0.00010 0.00045 0.00035 2.10812 A35 2.07448 0.00004 -0.00039 0.00029 -0.00010 2.07439 A36 2.08527 -0.00022 0.00015 -0.00043 -0.00028 2.08499 A37 2.03703 0.00007 0.00219 -0.00055 0.00166 2.03869 A38 2.06312 -0.00008 -0.00109 0.00018 -0.00089 2.06224 A39 2.16863 0.00003 -0.00139 0.00079 -0.00056 2.16807 A40 2.12445 0.00002 -0.00156 0.00012 -0.00147 2.12298 A41 2.06315 -0.00016 -0.00046 -0.00048 -0.00093 2.06222 A42 2.11347 0.00014 -0.00053 0.00023 -0.00028 2.11320 A43 2.10150 0.00002 0.00103 0.00030 0.00133 2.10283 A44 2.19360 -0.00005 0.00032 -0.00066 -0.00035 2.19325 A45 2.02823 -0.00002 0.00142 -0.00122 0.00020 2.02843 A46 2.12989 -0.00013 0.00023 -0.00067 -0.00044 2.12945 A47 1.92812 0.00010 -0.00112 0.00116 0.00004 1.92816 A48 1.94578 0.00006 -0.00085 0.00109 0.00024 1.94602 A49 1.99261 -0.00015 0.00083 -0.00093 -0.00010 1.99252 A50 2.19618 -0.00014 0.00023 -0.00051 -0.00028 2.19590 A51 2.09429 0.00029 -0.00105 0.00142 0.00037 2.09466 A52 1.93221 -0.00021 0.00088 -0.00112 -0.00024 1.93197 A53 2.10083 0.00023 0.00023 0.00057 0.00080 2.10163 A54 2.25010 -0.00002 -0.00112 0.00055 -0.00057 2.24953 A55 1.99673 0.00010 -0.00084 0.00088 0.00004 1.99677 A56 2.07809 0.00007 -0.00045 0.00044 -0.00001 2.07809 A57 2.20831 -0.00017 0.00129 -0.00131 -0.00002 2.20829 A58 2.11861 -0.00015 0.00109 -0.00111 -0.00002 2.11859 A59 2.08790 0.00004 -0.00045 0.00040 -0.00005 2.08785 A60 2.07667 0.00010 -0.00064 0.00071 0.00007 2.07674 A61 2.10768 -0.00005 0.00040 -0.00041 -0.00001 2.10767 A62 2.10260 0.00003 -0.00086 0.00065 -0.00021 2.10240 A63 2.07284 0.00002 0.00045 -0.00024 0.00021 2.07306 A64 2.08866 -0.00004 0.00084 -0.00067 0.00017 2.08883 A65 2.09890 -0.00000 0.00079 -0.00058 0.00021 2.09911 A66 2.09561 0.00005 -0.00163 0.00125 -0.00038 2.09523 A67 2.09690 0.00009 -0.00178 0.00144 -0.00035 2.09655 A68 2.09275 -0.00011 0.00071 -0.00065 0.00006 2.09281 A69 2.09353 0.00001 0.00107 -0.00079 0.00029 2.09382 A70 2.08836 -0.00003 0.00140 -0.00103 0.00038 2.08874 A71 2.09560 0.00003 -0.00172 0.00125 -0.00047 2.09513 A72 2.09922 0.00000 0.00032 -0.00022 0.00010 2.09932 A73 2.10807 -0.00008 -0.00023 -0.00003 -0.00026 2.10780 A74 2.08003 0.00005 -0.00118 0.00096 -0.00022 2.07981 A75 2.09508 0.00003 0.00141 -0.00093 0.00048 2.09557 A76 3.13956 0.00018 -0.00109 0.00149 0.00040 3.13995 A77 3.14158 -0.00001 0.00002 -0.00028 -0.00026 3.14132 D1 0.00697 -0.00002 -0.00133 0.00004 -0.00129 0.00568 D2 3.13310 -0.00003 -0.00035 -0.00124 -0.00159 3.13151 D3 -0.00804 0.00002 0.00134 -0.00005 0.00130 -0.00674 D4 3.12364 0.00001 -0.00061 0.00085 0.00025 3.12389 D5 -0.86282 0.00002 -0.00273 0.00171 -0.00102 -0.86384 D6 1.66897 0.00009 -0.00213 0.00091 -0.00122 1.66775 D7 2.89367 0.00002 -0.00139 0.00041 -0.00097 2.89270 D8 -0.00718 -0.00003 -0.00003 -0.00094 -0.00097 -0.00815 D9 3.13442 0.00001 0.00017 0.00027 0.00045 3.13486 D10 0.00635 0.00001 -0.00012 0.00023 0.00010 0.00646 D11 -3.13311 0.00000 0.00424 -0.00284 0.00140 -3.13171 D12 -0.00064 -0.00003 -0.00023 -0.00101 -0.00125 -0.00189 D13 3.12000 0.00002 0.00009 0.00051 0.00061 3.12060 D14 0.00495 0.00003 0.00016 0.00122 0.00138 0.00634 D15 -3.13664 -0.00000 -0.00004 0.00004 0.00000 -3.13664 D16 -0.00382 0.00001 0.00023 0.00051 0.00074 -0.00308 D17 3.13574 0.00002 -0.00393 0.00343 -0.00049 3.13525 D18 -3.12167 -0.00003 -0.00012 -0.00122 -0.00134 -3.12301 D19 0.01789 -0.00003 -0.00428 0.00170 -0.00258 0.01531 D20 -0.81502 -0.00006 -0.00111 -0.00218 -0.00328 -0.81830 D21 -2.96577 -0.00007 -0.00004 -0.00328 -0.00332 -2.96908 D22 1.24621 -0.00010 -0.00075 -0.00313 -0.00388 1.24233 D23 2.30068 -0.00001 -0.00073 -0.00029 -0.00101 2.29966 D24 0.14993 -0.00003 0.00034 -0.00138 -0.00105 0.14888 D25 -1.92128 -0.00005 -0.00037 -0.00124 -0.00161 -1.92289 D26 -0.00383 0.00002 0.00091 -0.00002 0.00090 -0.00293 D27 -3.13094 0.00003 -0.00001 0.00120 0.00119 -3.12975 D28 -0.00264 -0.00000 0.00016 -0.00002 0.00014 -0.00250 D29 -3.13454 -0.00003 0.00001 -0.00084 -0.00082 -3.13536 D30 1.17185 0.00010 0.00291 -0.00090 0.00202 1.17387 D31 -1.31883 0.00012 0.00169 0.00061 0.00230 -1.31653 D32 -2.62385 0.00004 0.00123 0.00044 0.00166 -2.62220 D33 -3.00320 0.00006 0.00192 0.00019 0.00212 -3.00108 D34 0.78930 0.00009 0.00070 0.00171 0.00240 0.79170 D35 -0.51572 0.00001 0.00023 0.00153 0.00176 -0.51396 D36 -0.90591 0.00001 0.00336 -0.00115 0.00222 -0.90370 D37 2.88659 0.00003 0.00214 0.00036 0.00250 2.88909 D38 1.58157 -0.00005 0.00167 0.00019 0.00186 1.58342 D39 -0.02538 0.00002 -0.00163 0.00093 -0.00069 -0.02607 D40 -2.58817 0.00000 -0.00227 0.00215 -0.00011 -2.58829 D41 2.45549 0.00006 -0.00157 0.00034 -0.00124 2.45425 D42 -0.10730 0.00005 -0.00221 0.00156 -0.00066 -0.10796 D43 0.07639 -0.00000 -0.00193 0.00131 -0.00063 0.07577 D44 2.67486 -0.00000 -0.00023 -0.00010 -0.00033 2.67452 D45 -2.40068 0.00001 0.00036 -0.00046 -0.00010 -2.40078 D46 0.19778 0.00001 0.00206 -0.00187 0.00019 0.19797 D47 -2.91219 0.00004 0.00374 0.00126 0.00498 -2.90721 D48 0.24741 0.00005 0.00462 0.00097 0.00559 0.25300 D49 -0.27806 0.00002 0.00402 0.00000 0.00401 -0.27405 D50 2.88154 0.00003 0.00490 -0.00028 0.00462 2.88616 D51 2.26794 0.00010 0.00443 0.00145 0.00588 2.27382 D52 -0.85564 0.00011 0.00532 0.00117 0.00649 -0.84915 D53 0.07412 -0.00006 -0.00505 -0.00250 -0.00755 0.06657 D54 3.10896 -0.00005 -0.00414 -0.00206 -0.00621 3.10275 D55 -2.51193 -0.00005 -0.00490 -0.00146 -0.00636 -2.51829 D56 0.52291 -0.00005 -0.00399 -0.00102 -0.00503 0.51789 D57 1.23265 -0.00009 -0.00583 -0.00246 -0.00829 1.22437 D58 -2.01569 -0.00009 -0.00492 -0.00202 -0.00695 -2.02264 D59 -0.22218 0.00001 -0.00229 0.00089 -0.00140 -0.22358 D60 -2.56108 -0.00006 0.00020 -0.00156 -0.00135 -2.56243 D61 2.27461 0.00010 -0.00095 0.00200 0.00105 2.27566 D62 -0.06429 0.00003 0.00155 -0.00045 0.00110 -0.06319 D63 3.13395 -0.00003 0.00125 -0.00213 -0.00086 3.13309 D64 -0.19904 0.00001 -0.00085 -0.00018 -0.00102 -0.20006 D65 -0.02588 -0.00004 0.00037 -0.00185 -0.00147 -0.02735 D66 2.92432 -0.00001 -0.00173 0.00010 -0.00163 2.92268 D67 -2.84383 0.00009 -0.00392 0.00304 -0.00087 -2.84471 D68 0.47140 0.00001 -0.00249 0.00044 -0.00204 0.46935 D69 0.48550 0.00003 -0.00189 0.00110 -0.00076 0.48473 D70 -2.48246 -0.00004 -0.00046 -0.00149 -0.00193 -2.48439 D71 -0.24597 -0.00014 0.00178 -0.00230 -0.00050 -0.24647 D72 2.71037 -0.00007 0.00032 0.00039 0.00073 2.71110 D73 2.76362 0.00009 0.00228 0.00260 0.00488 2.76850 D74 -0.26811 0.00011 0.00136 0.00219 0.00355 -0.26457 D75 -0.05776 0.00002 0.00377 -0.00114 0.00263 -0.05513 D76 3.06754 0.00001 0.00482 -0.00250 0.00231 3.06985 D77 1.27363 -0.00005 0.00418 -0.00169 0.00249 1.27613 D78 -1.88425 -0.00006 0.00523 -0.00306 0.00217 -1.88208 D79 -2.67771 0.00004 0.00155 0.00080 0.00235 -2.67536 D80 0.44759 0.00002 0.00260 -0.00057 0.00203 0.44962 D81 0.00785 -0.00001 -0.00116 0.00004 -0.00111 0.00673 D82 3.13889 0.00001 -0.00101 0.00094 -0.00006 3.13883 D83 -3.12275 -0.00000 0.00099 -0.00095 0.00004 -3.12271 D84 0.00830 0.00002 0.00114 -0.00005 0.00109 0.00939 D85 -2.95694 0.00002 0.00071 0.00035 0.00106 -2.95588 D86 0.18500 0.00002 0.00084 0.00026 0.00109 0.18609 D87 0.19564 -0.00001 0.00055 -0.00059 -0.00003 0.19561 D88 -2.94560 -0.00001 0.00068 -0.00068 -0.00000 -2.94561 D89 -3.13261 0.00000 0.00041 -0.00025 0.00017 -3.13244 D90 0.02097 0.00000 0.00098 -0.00059 0.00039 0.02136 D91 0.00864 0.00000 0.00029 -0.00015 0.00013 0.00878 D92 -3.12097 0.00000 0.00085 -0.00050 0.00036 -3.12061 D93 3.13451 0.00000 -0.00049 0.00034 -0.00015 3.13437 D94 -0.00572 -0.00001 -0.00078 0.00038 -0.00041 -0.00613 D95 -0.00675 0.00000 -0.00037 0.00025 -0.00011 -0.00686 D96 3.13620 -0.00000 -0.00066 0.00029 -0.00037 3.13583 D97 -0.00471 -0.00000 0.00002 -0.00003 -0.00001 -0.00472 D98 -3.14017 -0.00000 0.00014 -0.00012 0.00003 -3.14014 D99 3.12510 -0.00000 -0.00055 0.00031 -0.00023 3.12487 D100 -0.01036 -0.00000 -0.00042 0.00023 -0.00020 -0.01056 D101 -0.00122 -0.00000 -0.00026 0.00012 -0.00014 -0.00136 D102 -3.13948 -0.00000 -0.00012 -0.00005 -0.00017 -3.13964 D103 3.13425 -0.00000 -0.00037 0.00020 -0.00017 3.13408 D104 -0.00400 -0.00000 -0.00023 0.00003 -0.00020 -0.00420 D105 0.00309 0.00000 0.00018 -0.00002 0.00016 0.00325 D106 -3.14011 0.00000 0.00027 -0.00015 0.00012 -3.14000 D107 3.14134 0.00001 0.00004 0.00015 0.00019 3.14153 D108 -0.00186 0.00000 0.00013 0.00002 0.00014 -0.00172 D109 0.00096 -0.00000 0.00014 -0.00017 -0.00003 0.00092 D110 3.14118 0.00000 0.00043 -0.00020 0.00023 3.14141 D111 -3.13903 -0.00000 0.00005 -0.00003 0.00001 -3.13902 D112 0.00120 0.00001 0.00034 -0.00007 0.00027 0.00147 Item Value Threshold Converged? Maximum Force 0.000704 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.026949 0.000006 NO RMS Displacement 0.003701 0.000004 NO Predicted change in Energy=-8.988072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719835 5.243556 7.305239 2 9 0 -1.102026 8.021219 3.928672 3 9 0 3.913399 9.705133 4.009391 4 8 0 3.119325 5.630977 4.846341 5 1 0 3.281445 5.419742 3.905040 6 7 0 5.248414 7.468336 0.927510 7 7 0 4.350085 6.054628 2.432991 8 7 0 4.966772 7.083540 3.061554 9 7 0 2.062457 7.506035 8.466701 10 7 0 -0.533184 9.412612 15.371543 11 6 0 4.543335 6.334378 1.156416 12 6 0 5.491910 7.913215 2.149797 13 6 0 4.959181 7.163746 4.512675 14 6 0 3.560279 6.918540 5.046945 15 6 0 2.447513 8.024802 4.943850 16 6 0 1.084906 7.554348 4.613384 17 6 0 0.137382 8.435332 4.241154 18 6 0 0.379816 9.853489 4.404705 19 6 0 1.668306 10.260305 4.364847 20 6 0 2.681885 9.392090 4.462915 21 6 0 3.113675 7.540094 6.300208 22 6 0 2.332428 6.873202 7.361587 23 6 0 1.061607 5.467590 8.872222 24 6 0 1.341604 6.722022 9.339158 25 6 0 0.940159 7.283676 10.643683 26 6 0 0.403574 6.473832 11.652467 27 6 0 0.020988 7.016623 12.868569 28 6 0 0.177220 8.388971 13.094846 29 6 0 0.718662 9.207759 12.098031 30 6 0 1.095731 8.653736 10.884527 31 6 0 -0.215273 8.956069 14.353789 32 1 0 4.162829 5.696771 0.371712 33 1 0 6.029076 8.811421 2.415164 34 1 0 0.854735 6.499865 4.690884 35 1 0 -0.452381 10.484962 4.710917 36 1 0 3.755373 8.315305 6.706198 37 1 0 0.503993 4.675106 9.349558 38 1 0 0.290643 5.406357 11.498588 39 1 0 -0.392203 6.382176 13.644335 40 1 0 0.840455 10.270306 12.275256 41 1 0 1.515554 9.281967 10.108072 42 1 0 5.346002 8.137405 4.800549 43 1 0 5.609513 6.384754 4.919010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203798 0.000000 3 F 5.964898 5.291179 0.000000 4 O 2.855669 4.937123 4.234358 0.000000 5 H 3.745800 5.097358 4.332993 0.978239 0.000000 6 N 7.620758 7.045619 4.035284 4.823500 4.114777 7 N 5.595967 5.985820 4.000239 2.741990 1.926655 8 N 5.651283 6.201729 2.980057 2.951011 2.513965 9 N 2.566164 5.556355 5.303738 4.211867 5.162103 10 N 9.355340 11.541181 12.204760 11.765265 12.726944 11 C 6.853471 6.511600 4.460748 4.017229 3.159724 12 C 6.923454 6.830523 3.026674 4.255482 3.766224 13 C 4.688167 6.149353 2.793851 2.417806 2.495108 14 C 3.360460 4.919708 2.994381 1.375682 1.904755 15 C 3.720349 3.691859 2.417757 2.488220 2.925902 16 C 3.604022 2.338690 3.604311 2.809357 3.143737 17 C 4.698958 1.343602 3.990541 4.137952 4.369427 18 C 5.608942 2.404096 3.558720 5.052679 5.322333 19 C 5.815181 3.588661 2.339874 4.875241 5.122957 20 C 5.120027 4.059887 1.349188 3.805830 4.055890 21 C 2.868268 4.860843 3.251891 2.399686 3.203259 22 C 1.741893 4.989822 4.664389 2.913553 3.867932 23 C 1.714319 5.970010 7.052419 4.524225 5.440852 24 C 2.542783 6.077220 6.627179 4.953390 5.915112 25 C 3.989385 7.057327 7.662730 6.410097 7.373274 26 C 4.705795 8.019866 9.009816 7.376249 8.331618 27 C 6.081158 9.065987 10.043106 8.710674 9.670856 28 C 6.767041 9.262313 9.911448 9.181522 10.144213 29 C 6.299850 8.453474 8.710903 8.434664 9.383071 30 C 4.982985 7.322167 7.504144 7.049233 7.996831 31 C 8.198137 10.504444 11.163047 10.609776 11.571906 32 H 7.365284 6.765627 5.418661 4.595164 3.652121 33 H 7.430481 7.332649 2.795777 4.948990 4.612233 34 H 3.026807 2.593144 4.482589 2.430536 2.770043 35 H 6.238698 2.665328 4.490024 6.027984 6.344080 36 H 3.733351 5.603165 3.037987 3.327047 4.056523 37 H 2.445536 6.569762 8.089660 5.294583 6.157231 38 H 4.433201 8.129002 9.364396 7.232170 8.161314 39 H 6.778001 9.878483 11.064014 9.502622 10.453509 40 H 7.123384 8.859859 8.836681 9.050160 9.977320 41 H 4.919996 6.828338 6.566783 6.602092 7.517496 42 H 5.272278 6.507744 2.266286 3.352964 3.528459 43 H 4.703830 6.978792 3.837854 2.602786 2.716483 6 7 8 9 10 6 N 0.000000 7 N 2.252119 0.000000 8 N 2.186672 1.354272 0.000000 9 N 8.184813 6.614036 6.150542 0.000000 10 N 15.679196 14.231250 13.682468 7.619004 0.000000 11 C 1.354767 1.321079 2.090477 7.808188 15.405077 12 C 1.323327 2.199616 1.339937 7.199321 14.607003 13 C 3.609687 2.434383 1.453355 4.913502 12.374914 14 C 4.485736 2.864069 2.438694 3.779332 11.383064 15 C 4.928052 3.715612 3.282633 3.581601 10.933771 16 C 5.561283 4.202935 4.206985 3.975675 11.036727 17 C 6.167493 5.165662 5.151874 4.735478 11.193315 18 C 6.440737 5.837981 5.524204 4.984138 11.013604 19 C 5.694520 5.348992 4.761332 4.956467 11.256665 20 C 4.773573 4.247603 3.537503 4.468915 11.372566 21 C 5.781709 4.323273 3.759161 2.408300 9.954648 22 C 7.089042 5.388140 5.047207 1.301783 8.878048 23 C 9.200587 7.254129 7.185087 2.306818 7.768381 24 C 9.304622 7.562507 7.258158 1.376767 6.866132 25 C 10.630107 8.975166 8.587336 2.459318 5.390341 26 C 11.810428 10.037400 9.746707 3.737170 4.831715 27 C 13.042964 11.338773 10.983751 4.876839 3.508953 28 C 13.213957 11.684909 11.194235 5.074782 2.595355 29 C 12.178867 10.795483 10.208656 4.229445 3.510693 30 C 10.853209 9.422029 8.868448 2.845638 4.833484 31 C 14.571555 13.090694 12.564813 6.476763 1.159880 32 H 2.150778 2.100475 3.131246 8.556509 16.151004 33 H 2.150913 3.227884 2.128822 7.352497 14.535902 34 H 5.865606 4.184947 4.461417 4.089959 11.157369 35 H 7.477518 6.919572 6.607366 5.413347 10.714728 36 H 6.028248 4.870795 4.033381 2.572985 9.730571 37 H 10.061936 8.033330 8.078115 3.349986 7.732012 38 H 11.856600 9.954113 9.790949 4.091493 5.632810 39 H 13.953995 12.177472 11.883004 5.839205 3.490940 40 H 12.492097 11.267636 10.586514 4.862054 3.494212 41 H 10.075030 8.795290 8.148460 2.479341 5.649648 42 H 3.931617 3.306832 2.068466 4.961952 12.162931 43 H 4.151700 2.806320 2.086039 5.140524 12.496243 11 12 13 14 15 11 C 0.000000 12 C 2.092684 0.000000 13 C 3.482133 2.535487 0.000000 14 C 4.055103 3.621332 1.517398 0.000000 15 C 4.647005 4.133708 2.689946 1.572480 0.000000 16 C 5.039810 5.061594 3.895218 2.592238 1.478929 17 C 5.774256 5.772118 4.994036 3.829645 2.449290 18 C 6.345897 5.914624 5.311963 4.375128 2.812497 19 C 5.828612 5.003521 4.521105 3.900284 2.437187 20 C 4.873144 3.928591 3.186545 2.689074 1.468233 21 C 5.473233 4.798035 2.596692 1.468487 1.586954 22 C 6.609281 6.182776 3.885943 2.620542 2.680463 23 C 8.509254 8.414254 6.088816 4.793888 4.887962 24 C 8.795375 8.386352 6.047886 4.835724 4.715825 25 C 10.192756 9.657166 7.331861 6.190462 5.942178 26 C 11.283800 10.874912 8.497421 7.334539 7.182529 27 C 12.573448 12.067599 9.707129 8.585685 8.348989 28 C 12.876739 12.176468 9.900605 8.853020 8.469095 29 C 11.941666 11.109775 8.927353 7.939340 7.454571 30 C 10.578352 9.806644 7.599133 6.569799 6.124909 31 C 14.271940 13.512843 11.262102 10.248105 9.823678 32 H 1.080318 3.136983 4.464724 4.869660 5.409850 33 H 3.150811 1.079694 2.873858 4.074829 4.454281 34 H 5.111323 5.473397 4.161607 2.760804 2.219541 35 H 7.403985 6.964755 6.352541 5.379007 3.809990 36 H 5.945169 4.892651 2.754413 2.177644 2.213767 37 H 9.284236 9.338160 7.031178 5.734662 5.865832 38 H 11.220835 10.988058 8.584093 7.389243 7.380578 39 H 13.427954 13.003511 10.612982 9.477601 9.298422 40 H 12.362502 11.389330 9.320531 8.419041 7.834184 41 H 9.898882 9.001057 6.903180 5.948251 5.396128 42 H 4.144259 2.664215 1.086515 2.176040 2.904213 43 H 3.911059 3.165212 1.093100 2.121474 3.562109 16 17 18 19 20 16 C 0.000000 17 C 1.346287 0.000000 18 C 2.413865 1.447996 0.000000 19 C 2.779267 2.385278 1.351774 0.000000 20 C 2.439319 2.727464 2.348573 1.338191 0.000000 21 C 2.638462 3.728200 4.052001 3.637892 2.644235 22 C 3.094009 4.122570 4.630114 4.570993 3.856063 23 C 4.742658 5.577497 6.297592 6.607165 6.121192 24 C 4.805372 5.511372 5.922833 6.113097 5.718686 25 C 6.038105 6.554627 6.770729 6.986723 6.758765 26 C 7.154049 7.671108 7.997043 8.309412 8.086815 27 C 8.340812 8.744059 8.933843 9.249239 9.131168 28 C 8.570629 8.853902 8.815010 9.051967 9.043773 29 C 7.673842 7.916126 7.727811 7.862049 7.885634 30 C 6.366789 6.715693 6.628728 6.739075 6.655686 31 C 9.926267 10.132173 10.007186 10.248311 10.315670 32 H 5.560214 6.219045 6.917696 6.556951 5.708460 33 H 5.554928 6.179623 6.079335 4.991678 3.966630 34 H 1.082090 2.112554 3.399152 3.861231 3.428616 35 H 3.310779 2.183914 1.088612 2.160451 3.328588 36 H 3.477114 4.379578 4.365462 3.690637 2.710012 37 H 5.573045 6.353699 7.161190 7.576108 7.132491 38 H 7.256084 7.865655 8.373059 8.737793 8.432367 39 H 9.225721 9.639280 9.900343 10.266182 10.139432 40 H 8.132679 8.270927 7.895030 7.953617 8.074330 41 H 5.775960 6.085793 5.843366 5.827959 5.765436 42 H 4.304872 5.247038 5.269216 4.268722 2.964077 43 H 4.683313 5.882905 6.296535 5.555187 4.221741 21 22 23 24 25 21 C 0.000000 22 C 1.477030 0.000000 23 C 3.888639 2.423376 0.000000 24 C 3.611744 2.217064 1.367490 0.000000 25 C 4.863712 3.588740 2.539881 1.475940 0.000000 26 C 6.093294 4.721400 3.029074 2.508564 1.400505 27 C 7.278880 5.974125 4.410576 3.779888 2.422047 28 C 7.450534 6.309733 5.210294 4.270796 2.794987 29 C 6.490912 5.521621 4.950992 3.765412 2.422041 30 C 5.131108 4.136523 3.768563 2.485988 1.399741 31 C 8.828762 7.727872 6.621744 5.706256 4.230462 32 H 6.296477 7.320704 9.051451 9.456507 10.881969 33 H 5.020897 6.472172 8.806279 8.618566 9.794877 34 H 2.962231 3.074998 4.311841 4.678979 6.004787 35 H 4.890281 5.275038 6.691983 6.228861 6.883684 36 H 1.085153 2.129312 4.478562 3.911178 4.949088 37 H 4.931240 3.482359 1.080191 2.211688 2.944425 38 H 6.288521 4.841002 2.737871 2.738363 2.162652 39 H 8.219985 6.865686 5.071794 4.653615 3.404674 40 H 6.951459 6.157146 5.890300 4.632725 3.404693 41 H 4.481956 3.743342 4.035204 2.678583 2.147353 42 H 2.754822 4.151958 6.485559 6.215906 7.367667 43 H 3.077617 4.116315 6.095287 6.153577 7.441962 26 27 28 29 30 26 C 0.000000 27 C 1.385604 0.000000 28 C 2.408205 1.399625 0.000000 29 C 2.787860 2.425191 1.399004 0.000000 30 C 2.412632 2.787765 2.408168 1.386259 0.000000 31 C 3.720432 2.454211 1.435475 2.454389 3.721010 32 H 11.916007 13.231336 13.601880 12.715969 11.343280 33 H 11.065187 12.189836 12.185167 11.050589 9.802697 34 H 6.976235 8.236304 8.640273 7.887777 6.561894 35 H 8.062687 8.876977 8.664862 7.587624 6.622952 36 H 6.252292 7.321681 7.322802 6.252196 4.964540 37 H 2.923849 4.254343 5.284577 5.305199 4.305321 38 H 1.084406 2.131318 3.384802 3.872104 3.401575 39 H 2.146906 1.084003 2.157176 3.407197 3.871754 40 H 3.871943 3.407345 2.156624 1.084089 2.147695 41 H 3.392238 3.871157 3.392551 2.144874 1.083424 42 H 8.610682 9.731642 9.776244 8.706961 7.439502 43 H 8.511708 9.737882 10.018532 9.133900 7.817282 31 32 33 34 35 31 C 0.000000 32 H 15.009639 0.000000 33 H 13.473812 4.166487 0.000000 34 H 10.027442 5.499426 6.107045 0.000000 35 H 9.766203 7.940757 7.076759 4.194037 0.000000 36 H 8.640732 6.866473 4.881479 3.971274 5.137485 37 H 6.624675 9.748466 9.783735 5.015576 7.495736 38 H 4.583511 11.784971 11.270878 6.918005 8.509805 39 H 2.675734 14.049221 13.161624 9.040630 9.830688 40 H 2.676207 13.177623 11.237062 8.469895 7.677026 41 H 4.596530 10.707865 8.931636 6.125577 5.869348 42 H 11.084331 5.193379 2.571177 4.781741 6.256221 43 H 11.382216 4.821216 3.511978 4.761639 7.321309 36 37 38 39 40 36 H 0.000000 37 H 5.550664 0.000000 38 H 6.590398 2.280040 0.000000 39 H 8.311265 4.707693 2.454125 0.000000 40 H 6.582794 6.322910 4.956158 4.302485 0.000000 41 H 4.186164 4.777214 4.295847 4.955147 2.475735 42 H 2.488624 7.491732 8.824909 10.687394 8.984457 43 H 3.218525 6.972731 8.516953 10.590180 9.589358 41 42 43 41 H 0.000000 42 H 6.644708 0.000000 43 H 7.216696 1.776304 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257149 0.0643819 0.0619768 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541833218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8200332030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000091 0.001916 -0.001351 Rot= 1.000000 -0.000047 0.000051 0.000065 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 1337. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2508 1732. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31473576 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025626 -0.000029946 0.000136696 2 9 0.000244754 0.000078868 0.000006234 3 9 0.000345932 0.000042834 0.000002262 4 8 -0.000158541 -0.000090176 -0.000341251 5 1 0.000047049 -0.000008659 0.000266136 6 7 -0.000003323 0.000101117 0.000175435 7 7 -0.000080872 -0.000040789 -0.000186265 8 7 0.000040580 0.000238324 0.000122980 9 7 0.000133201 0.000082332 -0.000123023 10 7 -0.000027299 0.000129029 0.000139658 11 6 -0.000049640 -0.000360841 -0.000077685 12 6 0.000019522 0.000278540 -0.000158275 13 6 0.000369652 -0.000060595 -0.000013220 14 6 0.000119900 0.000226501 0.000129833 15 6 -0.000343462 -0.000130825 0.000197698 16 6 0.000418655 0.000099702 0.000104081 17 6 -0.000552909 -0.000053811 -0.000239031 18 6 -0.000085349 -0.000019818 0.000241345 19 6 0.000290848 -0.000105542 -0.000369214 20 6 -0.000488806 0.000003357 0.000151908 21 6 0.000110751 0.000041697 -0.000264855 22 6 0.000014807 0.000231170 -0.000058138 23 6 -0.000166748 -0.000168138 0.000034598 24 6 -0.000052430 -0.000189820 0.000060689 25 6 -0.000014540 -0.000142009 -0.000031228 26 6 -0.000075936 -0.000199475 0.000127552 27 6 -0.000069764 -0.000275465 0.000057869 28 6 0.000018393 0.000165933 0.000048165 29 6 0.000106486 0.000173885 -0.000181658 30 6 0.000008418 0.000362690 0.000125341 31 6 0.000050512 -0.000285296 -0.000300993 32 1 -0.000009347 0.000004380 0.000067497 33 1 -0.000006747 -0.000083013 0.000061851 34 1 -0.000008176 0.000039405 0.000085082 35 1 -0.000013649 -0.000042507 0.000034138 36 1 -0.000002814 -0.000081573 -0.000061785 37 1 0.000013010 0.000073567 0.000010956 38 1 -0.000006373 0.000095608 0.000038677 39 1 0.000024804 -0.000018353 -0.000071141 40 1 0.000011911 -0.000017901 -0.000043174 41 1 -0.000041419 -0.000009295 0.000089788 42 1 0.000055725 -0.000136994 0.000004934 43 1 -0.000212393 0.000081900 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552909 RMS 0.000162503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325579 RMS 0.000088172 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -9.76D-06 DEPred=-8.99D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8661D-02 Trust test= 1.09D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00865 0.01032 0.01090 0.01115 Eigenvalues --- 0.01447 0.01557 0.01586 0.01612 0.01668 Eigenvalues --- 0.01787 0.01816 0.01833 0.01998 0.02069 Eigenvalues --- 0.02101 0.02105 0.02131 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02361 0.02386 0.02441 0.02470 Eigenvalues --- 0.02504 0.02556 0.02678 0.02702 0.02876 Eigenvalues --- 0.03855 0.04640 0.05201 0.05617 0.05913 Eigenvalues --- 0.06612 0.09175 0.09184 0.10816 0.12391 Eigenvalues --- 0.12919 0.15738 0.15862 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16321 Eigenvalues --- 0.16642 0.17573 0.17963 0.20513 0.20975 Eigenvalues --- 0.22020 0.22866 0.23000 0.23209 0.23357 Eigenvalues --- 0.23804 0.24236 0.24427 0.24623 0.24816 Eigenvalues --- 0.24893 0.24999 0.25053 0.25503 0.26303 Eigenvalues --- 0.28829 0.30033 0.30599 0.30802 0.31221 Eigenvalues --- 0.32940 0.33435 0.34048 0.34623 0.34965 Eigenvalues --- 0.35056 0.35125 0.35192 0.35316 0.35390 Eigenvalues --- 0.35416 0.35437 0.35531 0.35694 0.35806 Eigenvalues --- 0.35917 0.35960 0.36664 0.38315 0.40094 Eigenvalues --- 0.41327 0.42015 0.42546 0.45821 0.46542 Eigenvalues --- 0.46750 0.47884 0.47971 0.48826 0.49217 Eigenvalues --- 0.50316 0.50827 0.52217 0.52758 0.54039 Eigenvalues --- 0.54794 0.56631 0.57728 0.58520 0.61725 Eigenvalues --- 0.63207 0.65916 1.29530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.92107424D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07231 -0.54971 -0.22592 -0.46625 -0.02655 RFO-DIIS coefs: 0.11003 0.09476 -0.00867 Iteration 1 RMS(Cart)= 0.00682779 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29170 0.00014 -0.00019 0.00034 0.00016 3.29186 R2 3.23959 -0.00005 0.00073 -0.00053 0.00020 3.23979 R3 2.53904 -0.00025 -0.00182 0.00069 -0.00113 2.53790 R4 2.54960 0.00033 0.00248 -0.00080 0.00168 2.55128 R5 1.84860 -0.00025 0.00181 -0.00125 0.00056 1.84916 R6 2.59966 0.00014 -0.00080 0.00042 -0.00038 2.59929 R7 2.56014 0.00020 -0.00103 0.00076 -0.00028 2.55986 R8 2.50073 -0.00000 -0.00177 0.00080 -0.00097 2.49976 R9 2.55920 0.00021 0.00131 -0.00064 0.00067 2.55987 R10 2.49648 -0.00013 0.00020 -0.00022 -0.00002 2.49646 R11 2.53211 0.00005 0.00147 -0.00063 0.00085 2.53296 R12 2.74644 -0.00001 -0.00102 0.00058 -0.00044 2.74600 R13 2.46001 -0.00000 -0.00090 0.00048 -0.00042 2.45960 R14 2.60171 0.00030 -0.00019 0.00042 0.00022 2.60194 R15 2.19186 0.00018 -0.00041 0.00032 -0.00009 2.19177 R16 2.04151 -0.00005 0.00033 -0.00032 0.00001 2.04151 R17 2.04033 -0.00006 0.00036 -0.00035 0.00001 2.04034 R18 2.86747 0.00011 0.00059 0.00014 0.00073 2.86820 R19 2.05322 -0.00010 0.00017 -0.00032 -0.00015 2.05307 R20 2.06566 -0.00018 0.00070 -0.00075 -0.00005 2.06561 R21 2.97156 0.00002 0.00116 0.00082 0.00199 2.97354 R22 2.77504 -0.00012 -0.00050 -0.00047 -0.00097 2.77407 R23 2.79477 -0.00023 -0.00102 -0.00053 -0.00156 2.79321 R24 2.77456 -0.00008 -0.00011 -0.00059 -0.00072 2.77384 R25 2.99891 -0.00010 0.00161 -0.00048 0.00113 3.00003 R26 2.54411 0.00019 0.00087 -0.00010 0.00077 2.54489 R27 2.04485 -0.00003 0.00018 -0.00019 -0.00001 2.04484 R28 2.73632 -0.00001 -0.00152 0.00011 -0.00140 2.73492 R29 2.55448 0.00019 0.00053 0.00062 0.00116 2.55564 R30 2.05718 -0.00000 0.00063 -0.00028 0.00035 2.05753 R31 2.52882 -0.00016 -0.00014 0.00048 0.00033 2.52915 R32 2.79118 0.00007 -0.00005 0.00014 0.00009 2.79127 R33 2.05064 -0.00008 0.00041 -0.00039 0.00002 2.05066 R34 2.58418 -0.00003 -0.00009 0.00009 -0.00001 2.58417 R35 2.04127 -0.00006 0.00045 -0.00038 0.00007 2.04134 R36 2.78912 -0.00000 -0.00036 0.00022 -0.00013 2.78899 R37 2.64657 0.00013 -0.00051 0.00047 -0.00003 2.64654 R38 2.64513 0.00030 0.00011 0.00037 0.00048 2.64561 R39 2.61841 -0.00016 -0.00039 0.00001 -0.00038 2.61803 R40 2.04923 -0.00010 0.00066 -0.00056 0.00009 2.04932 R41 2.64491 0.00021 -0.00001 0.00030 0.00029 2.64519 R42 2.04847 -0.00005 0.00049 -0.00037 0.00012 2.04859 R43 2.64373 0.00015 -0.00017 0.00030 0.00013 2.64386 R44 2.71266 -0.00021 0.00026 -0.00049 -0.00023 2.71242 R45 2.61965 -0.00023 -0.00037 -0.00010 -0.00047 2.61918 R46 2.04863 -0.00002 0.00053 -0.00034 0.00020 2.04883 R47 2.04737 -0.00009 0.00022 -0.00028 -0.00006 2.04731 A1 1.55400 0.00016 -0.00006 0.00024 0.00018 1.55418 A2 1.86429 0.00005 -0.00017 0.00012 -0.00005 1.86424 A3 1.79373 0.00015 0.00224 -0.00130 0.00094 1.79467 A4 1.79364 0.00007 0.00096 -0.00069 0.00027 1.79390 A5 1.91036 0.00001 -0.00117 0.00073 -0.00044 1.90992 A6 2.09783 -0.00010 -0.00017 -0.00037 -0.00054 2.09729 A7 2.27480 0.00009 0.00138 -0.00036 0.00102 2.27582 A8 1.94950 -0.00003 0.00058 -0.00045 0.00013 1.94963 A9 2.00055 -0.00013 -0.00150 0.00100 -0.00050 2.00006 A10 2.15866 0.00011 0.00047 -0.00014 0.00034 2.15900 A11 2.12397 0.00001 0.00102 -0.00086 0.00016 2.12413 A12 1.92647 -0.00010 -0.00054 0.00028 -0.00026 1.92621 A13 2.21209 0.00013 -0.00028 0.00042 0.00014 2.21223 A14 2.14462 -0.00003 0.00082 -0.00070 0.00011 2.14474 A15 1.92565 -0.00018 -0.00072 0.00006 -0.00066 1.92499 A16 1.88824 0.00003 0.00010 0.00036 0.00046 1.88870 A17 1.90574 0.00014 -0.00013 0.00040 0.00027 1.90601 A18 1.96031 0.00010 -0.00012 0.00064 0.00052 1.96083 A19 1.87805 -0.00006 -0.00047 -0.00069 -0.00116 1.87688 A20 1.90532 -0.00003 0.00136 -0.00077 0.00059 1.90591 A21 1.97731 -0.00001 -0.00187 0.00073 -0.00113 1.97618 A22 2.00652 -0.00013 0.00002 -0.00039 -0.00037 2.00615 A23 2.00768 -0.00003 0.00086 -0.00049 0.00037 2.00805 A24 2.11253 0.00013 0.00093 -0.00026 0.00066 2.11319 A25 2.10886 0.00004 0.00086 0.00014 0.00100 2.10986 A26 2.02957 0.00005 -0.00230 0.00040 -0.00189 2.02768 A27 2.16961 -0.00005 -0.00070 -0.00014 -0.00083 2.16877 A28 1.94993 -0.00001 0.00228 -0.00048 0.00179 1.95171 A29 2.07211 0.00001 -0.00011 0.00028 0.00016 2.07228 A30 2.09138 0.00003 -0.00017 0.00042 0.00025 2.09163 A31 2.09679 0.00013 -0.00061 0.00063 0.00002 2.09681 A32 2.08284 -0.00007 0.00095 -0.00059 0.00037 2.08321 A33 2.10340 -0.00005 -0.00037 -0.00004 -0.00040 2.10300 A34 2.10812 0.00009 0.00065 -0.00033 0.00032 2.10844 A35 2.07439 0.00008 -0.00029 0.00029 -0.00001 2.07438 A36 2.08499 -0.00016 -0.00047 -0.00000 -0.00047 2.08452 A37 2.03869 -0.00001 0.00330 -0.00056 0.00275 2.04144 A38 2.06224 -0.00002 -0.00163 0.00022 -0.00142 2.06082 A39 2.16807 0.00004 -0.00125 0.00030 -0.00096 2.16711 A40 2.12298 -0.00001 -0.00277 -0.00020 -0.00297 2.12001 A41 2.06222 -0.00012 -0.00125 -0.00027 -0.00150 2.06072 A42 2.11320 0.00006 -0.00072 -0.00027 -0.00098 2.11221 A43 2.10283 0.00006 0.00215 0.00060 0.00275 2.10558 A44 2.19325 -0.00001 -0.00025 -0.00018 -0.00043 2.19281 A45 2.02843 -0.00005 0.00090 -0.00083 0.00007 2.02850 A46 2.12945 -0.00012 -0.00067 -0.00022 -0.00090 2.12856 A47 1.92816 0.00007 -0.00020 0.00002 -0.00018 1.92798 A48 1.94602 0.00006 -0.00009 0.00062 0.00053 1.94656 A49 1.99252 -0.00012 -0.00007 -0.00007 -0.00014 1.99238 A50 2.19590 -0.00007 -0.00006 -0.00039 -0.00046 2.19544 A51 2.09466 0.00019 0.00013 0.00045 0.00058 2.09524 A52 1.93197 -0.00011 -0.00021 -0.00010 -0.00031 1.93166 A53 2.10163 0.00011 0.00148 -0.00048 0.00100 2.10262 A54 2.24953 0.00001 -0.00128 0.00059 -0.00070 2.24883 A55 1.99677 0.00009 -0.00023 0.00036 0.00013 1.99690 A56 2.07809 0.00005 -0.00014 0.00019 0.00005 2.07813 A57 2.20829 -0.00015 0.00039 -0.00056 -0.00017 2.20812 A58 2.11859 -0.00013 0.00033 -0.00049 -0.00016 2.11844 A59 2.08785 0.00004 -0.00024 0.00021 -0.00002 2.08782 A60 2.07674 0.00008 -0.00010 0.00028 0.00018 2.07692 A61 2.10767 -0.00005 0.00012 -0.00019 -0.00007 2.10760 A62 2.10240 0.00005 -0.00067 0.00055 -0.00012 2.10227 A63 2.07306 -0.00001 0.00055 -0.00036 0.00019 2.07325 A64 2.08883 -0.00008 0.00061 -0.00054 0.00007 2.08890 A65 2.09911 -0.00002 0.00062 -0.00045 0.00017 2.09927 A66 2.09523 0.00010 -0.00123 0.00099 -0.00023 2.09500 A67 2.09655 0.00016 -0.00125 0.00111 -0.00014 2.09641 A68 2.09281 -0.00012 0.00041 -0.00047 -0.00006 2.09275 A69 2.09382 -0.00005 0.00084 -0.00064 0.00020 2.09402 A70 2.08874 -0.00010 0.00114 -0.00090 0.00024 2.08898 A71 2.09513 0.00009 -0.00141 0.00106 -0.00035 2.09478 A72 2.09932 0.00001 0.00026 -0.00016 0.00010 2.09942 A73 2.10780 -0.00003 -0.00053 0.00024 -0.00029 2.10752 A74 2.07981 0.00006 -0.00077 0.00063 -0.00014 2.07967 A75 2.09557 -0.00004 0.00130 -0.00087 0.00043 2.09600 A76 3.13995 0.00015 -0.00163 0.00145 -0.00018 3.13977 A77 3.14132 0.00001 -0.00022 0.00060 0.00037 3.14170 D1 0.00568 0.00004 -0.00089 0.00068 -0.00021 0.00547 D2 3.13151 0.00002 -0.00130 0.00021 -0.00109 3.13041 D3 -0.00674 -0.00005 0.00076 -0.00056 0.00020 -0.00654 D4 3.12389 -0.00001 -0.00034 -0.00009 -0.00043 3.12346 D5 -0.86384 0.00006 -0.00195 0.00214 0.00018 -0.86366 D6 1.66775 0.00010 -0.00292 0.00217 -0.00075 1.66699 D7 2.89270 0.00003 -0.00208 0.00154 -0.00054 2.89217 D8 -0.00815 0.00005 -0.00054 0.00119 0.00065 -0.00750 D9 3.13486 -0.00001 0.00071 -0.00076 -0.00005 3.13481 D10 0.00646 -0.00001 -0.00024 -0.00026 -0.00050 0.00596 D11 -3.13171 -0.00004 0.00387 -0.00320 0.00067 -3.13104 D12 -0.00189 0.00004 -0.00116 0.00132 0.00017 -0.00172 D13 3.12060 0.00005 0.00110 0.00077 0.00187 3.12247 D14 0.00634 -0.00006 0.00106 -0.00157 -0.00051 0.00582 D15 -3.13664 0.00000 -0.00017 0.00034 0.00017 -3.13647 D16 -0.00308 -0.00002 0.00092 -0.00069 0.00023 -0.00285 D17 3.13525 0.00001 -0.00300 0.00212 -0.00089 3.13436 D18 -3.12301 -0.00002 -0.00161 -0.00007 -0.00168 -3.12469 D19 0.01531 0.00001 -0.00553 0.00274 -0.00279 0.01252 D20 -0.81830 0.00000 -0.00448 0.00093 -0.00356 -0.82186 D21 -2.96908 -0.00003 -0.00394 -0.00014 -0.00408 -2.97316 D22 1.24233 -0.00009 -0.00556 0.00036 -0.00520 1.23713 D23 2.29966 0.00000 -0.00173 0.00026 -0.00147 2.29819 D24 0.14888 -0.00003 -0.00120 -0.00080 -0.00200 0.14688 D25 -1.92289 -0.00009 -0.00281 -0.00031 -0.00312 -1.92601 D26 -0.00293 -0.00003 0.00075 -0.00059 0.00016 -0.00277 D27 -3.12975 -0.00001 0.00114 -0.00014 0.00100 -3.12876 D28 -0.00250 -0.00001 -0.00014 0.00014 0.00000 -0.00249 D29 -3.13536 -0.00000 -0.00122 0.00067 -0.00055 -3.13591 D30 1.17387 0.00003 0.00409 -0.00040 0.00369 1.17756 D31 -1.31653 0.00009 0.00556 -0.00041 0.00515 -1.31138 D32 -2.62220 0.00004 0.00415 0.00001 0.00415 -2.61805 D33 -3.00108 0.00001 0.00364 0.00052 0.00416 -2.99692 D34 0.79170 0.00006 0.00510 0.00051 0.00562 0.79732 D35 -0.51396 0.00001 0.00369 0.00093 0.00462 -0.50934 D36 -0.90370 -0.00001 0.00494 -0.00051 0.00444 -0.89926 D37 2.88909 0.00005 0.00641 -0.00052 0.00589 2.89499 D38 1.58342 -0.00000 0.00499 -0.00009 0.00490 1.58832 D39 -0.02607 0.00004 0.00020 -0.00057 -0.00036 -0.02643 D40 -2.58829 0.00007 0.00095 -0.00001 0.00095 -2.58734 D41 2.45425 0.00002 -0.00192 -0.00017 -0.00209 2.45216 D42 -0.10796 0.00005 -0.00117 0.00039 -0.00078 -0.10874 D43 0.07577 0.00003 -0.00051 0.00043 -0.00008 0.07569 D44 2.67452 0.00002 0.00073 -0.00026 0.00047 2.67500 D45 -2.40078 0.00002 0.00039 -0.00041 -0.00003 -2.40081 D46 0.19797 0.00001 0.00163 -0.00111 0.00052 0.19850 D47 -2.90721 0.00005 0.00847 0.00072 0.00917 -2.89804 D48 0.25300 0.00005 0.00985 -0.00003 0.00982 0.26283 D49 -0.27405 0.00000 0.00706 0.00029 0.00734 -0.26671 D50 2.88616 0.00001 0.00845 -0.00046 0.00799 2.89415 D51 2.27382 0.00007 0.01013 0.00077 0.01088 2.28471 D52 -0.84915 0.00007 0.01152 0.00002 0.01154 -0.83761 D53 0.06657 -0.00004 -0.01258 -0.00136 -0.01394 0.05263 D54 3.10275 -0.00004 -0.01043 -0.00070 -0.01114 3.09161 D55 -2.51829 -0.00003 -0.01060 -0.00107 -0.01167 -2.52996 D56 0.51789 -0.00003 -0.00845 -0.00041 -0.00887 0.50902 D57 1.22437 -0.00008 -0.01374 -0.00149 -0.01523 1.20913 D58 -2.02264 -0.00008 -0.01159 -0.00083 -0.01244 -2.03507 D59 -0.22358 0.00000 -0.00312 0.00019 -0.00292 -0.22650 D60 -2.56243 -0.00003 -0.00198 -0.00060 -0.00256 -2.56499 D61 2.27566 0.00005 0.00104 0.00040 0.00143 2.27709 D62 -0.06319 0.00002 0.00218 -0.00039 0.00179 -0.06140 D63 3.13309 -0.00002 -0.00121 -0.00014 -0.00133 3.13175 D64 -0.20006 -0.00001 -0.00193 -0.00035 -0.00227 -0.20233 D65 -0.02735 -0.00002 -0.00260 0.00061 -0.00199 -0.02933 D66 2.92268 -0.00001 -0.00332 0.00040 -0.00292 2.91976 D67 -2.84471 0.00006 -0.00191 0.00010 -0.00179 -2.84650 D68 0.46935 0.00000 -0.00432 0.00035 -0.00396 0.46539 D69 0.48473 0.00004 -0.00131 0.00037 -0.00091 0.48382 D70 -2.48439 -0.00001 -0.00371 0.00062 -0.00308 -2.48747 D71 -0.24647 -0.00013 -0.00050 -0.00061 -0.00110 -0.24757 D72 2.71110 -0.00008 0.00206 -0.00089 0.00120 2.71230 D73 2.76850 0.00008 0.00786 0.00124 0.00909 2.77759 D74 -0.26457 0.00009 0.00568 0.00056 0.00623 -0.25834 D75 -0.05513 -0.00000 0.00570 -0.00082 0.00488 -0.05025 D76 3.06985 -0.00002 0.00526 -0.00132 0.00394 3.07378 D77 1.27613 -0.00001 0.00544 -0.00034 0.00510 1.28123 D78 -1.88208 -0.00003 0.00500 -0.00084 0.00417 -1.87792 D79 -2.67536 0.00003 0.00423 0.00022 0.00445 -2.67091 D80 0.44962 0.00001 0.00380 -0.00029 0.00351 0.45313 D81 0.00673 0.00004 -0.00053 0.00037 -0.00016 0.00657 D82 3.13883 0.00003 0.00064 -0.00020 0.00044 3.13927 D83 -3.12271 0.00001 0.00067 -0.00015 0.00052 -3.12219 D84 0.00939 -0.00000 0.00184 -0.00072 0.00112 0.01051 D85 -2.95588 -0.00000 0.00143 -0.00011 0.00131 -2.95456 D86 0.18609 0.00000 0.00169 -0.00036 0.00134 0.18743 D87 0.19561 0.00001 0.00021 0.00048 0.00069 0.19630 D88 -2.94561 0.00001 0.00048 0.00023 0.00071 -2.94490 D89 -3.13244 -0.00000 0.00052 -0.00035 0.00017 -3.13227 D90 0.02136 -0.00000 0.00105 -0.00066 0.00040 0.02175 D91 0.00878 -0.00000 0.00026 -0.00010 0.00015 0.00893 D92 -3.12061 -0.00000 0.00079 -0.00042 0.00037 -3.12023 D93 3.13437 0.00000 -0.00053 0.00038 -0.00015 3.13422 D94 -0.00613 0.00000 -0.00109 0.00070 -0.00039 -0.00652 D95 -0.00686 0.00000 -0.00027 0.00014 -0.00013 -0.00699 D96 3.13583 0.00000 -0.00083 0.00046 -0.00037 3.13546 D97 -0.00472 0.00000 0.00004 -0.00005 -0.00001 -0.00473 D98 -3.14014 -0.00000 0.00009 -0.00007 0.00002 -3.14012 D99 3.12487 0.00000 -0.00049 0.00027 -0.00023 3.12464 D100 -0.01056 0.00000 -0.00044 0.00024 -0.00020 -0.01076 D101 -0.00136 0.00000 -0.00032 0.00016 -0.00016 -0.00152 D102 -3.13964 -0.00000 -0.00035 0.00011 -0.00024 -3.13989 D103 3.13408 0.00000 -0.00037 0.00018 -0.00019 3.13389 D104 -0.00420 -0.00000 -0.00040 0.00013 -0.00027 -0.00447 D105 0.00325 0.00000 0.00031 -0.00012 0.00019 0.00343 D106 -3.14000 -0.00000 0.00027 -0.00016 0.00011 -3.13989 D107 3.14153 0.00000 0.00034 -0.00007 0.00027 -3.14139 D108 -0.00172 0.00000 0.00031 -0.00011 0.00019 -0.00152 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00055 -0.00035 0.00020 -3.14158 D111 -3.13902 0.00000 0.00002 0.00001 0.00003 -3.13898 D112 0.00147 0.00000 0.00058 -0.00031 0.00028 0.00175 Item Value Threshold Converged? Maximum Force 0.000326 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.045689 0.000006 NO RMS Displacement 0.006825 0.000004 NO Predicted change in Energy=-8.484027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725909 5.241704 7.309136 2 9 0 -1.096604 8.020771 3.921087 3 9 0 3.923228 9.705392 4.026319 4 8 0 3.117563 5.630910 4.847948 5 1 0 3.278095 5.420220 3.905946 6 7 0 5.239140 7.473936 0.927355 7 7 0 4.343005 6.057711 2.431045 8 7 0 4.962537 7.084543 3.060968 9 7 0 2.063342 7.505927 8.468255 10 7 0 -0.538943 9.412441 15.370549 11 6 0 4.533682 6.340068 1.154666 12 6 0 5.486567 7.915827 2.149381 13 6 0 4.959754 7.159260 4.512165 14 6 0 3.560856 6.917379 5.049050 15 6 0 2.448830 8.025997 4.947249 16 6 0 1.087139 7.555324 4.617010 17 6 0 0.141729 8.435037 4.235043 18 6 0 0.385291 9.853133 4.390711 19 6 0 1.674052 10.261531 4.355306 20 6 0 2.685688 9.392276 4.465824 21 6 0 3.116864 7.539052 6.302582 22 6 0 2.335321 6.872677 7.364132 23 6 0 1.066357 5.465748 8.875676 24 6 0 1.343543 6.721313 9.341230 25 6 0 0.940747 7.283253 10.645134 26 6 0 0.406757 6.472833 11.654809 27 6 0 0.022666 7.015736 12.870158 28 6 0 0.174691 8.388949 13.094991 29 6 0 0.713753 9.208202 12.097172 30 6 0 1.092387 8.654295 10.884387 31 6 0 -0.219728 8.956089 14.353171 32 1 0 4.150484 5.704896 0.369293 33 1 0 6.024830 8.813249 2.415202 34 1 0 0.854533 6.502022 4.702767 35 1 0 -0.449074 10.486917 4.686740 36 1 0 3.760174 8.313210 6.708059 37 1 0 0.509588 4.673278 9.354105 38 1 0 0.297358 5.404783 11.502019 39 1 0 -0.388531 6.381000 13.646838 40 1 0 0.832296 10.271368 12.273522 41 1 0 1.510540 9.282640 10.107172 42 1 0 5.351731 8.129889 4.802985 43 1 0 5.606849 6.375211 4.913842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212357 0.000000 3 F 5.960671 5.296011 0.000000 4 O 2.854055 4.932515 4.233860 0.000000 5 H 3.744710 5.089311 4.335133 0.978534 0.000000 6 N 7.619238 7.028735 4.039134 4.823783 4.115270 7 N 5.595609 5.971865 4.003335 2.743226 1.927631 8 N 5.649668 6.191084 2.980087 2.951318 2.514220 9 N 2.565954 5.561210 5.294111 4.211139 5.161439 10 N 9.354729 11.547203 12.193782 11.764146 12.725750 11 C 6.853284 6.494457 4.465921 4.018536 3.161038 12 C 6.922179 6.818218 3.028113 4.256206 3.767084 13 C 4.685917 6.145815 2.791634 2.417079 2.493939 14 C 3.359004 4.917489 2.991707 1.375483 1.904763 15 C 3.722017 3.690954 2.417090 2.488675 2.926100 16 C 3.606717 2.338735 3.607646 2.807013 3.140791 17 C 4.707127 1.343001 3.994634 4.134533 4.362822 18 C 5.619585 2.402937 3.559720 5.049905 5.315452 19 C 5.824643 3.589719 2.340153 4.875353 5.119880 20 C 5.121801 4.059987 1.350078 3.805313 4.054828 21 C 2.868050 4.863834 3.244168 2.399367 3.203015 22 C 1.741976 4.995076 4.656900 2.912914 3.867493 23 C 1.714424 5.979506 7.046457 4.522976 5.439859 24 C 2.542606 6.084477 6.618744 4.952343 5.914190 25 C 3.989145 7.064527 7.653147 6.409066 7.372295 26 C 4.705391 8.029113 9.000492 7.375002 8.330513 27 C 6.080558 9.074620 10.033051 8.709304 9.669570 28 C 6.766648 9.268886 9.900775 9.180467 10.143126 29 C 6.299433 8.457881 8.699804 8.433657 9.381942 30 C 4.982925 7.326703 7.493434 7.048460 7.995949 31 C 8.197596 10.510571 11.152103 10.608656 11.570723 32 H 7.365768 6.746144 5.424893 4.596820 3.653768 33 H 7.428812 7.321922 2.794343 4.949519 4.612972 34 H 3.023385 2.593175 4.487321 2.429242 2.771078 35 H 6.254580 2.662215 4.490430 6.027245 6.338205 36 H 3.732784 5.607229 3.025968 3.326815 4.056307 37 H 2.446312 6.580520 8.084578 5.293774 6.156703 38 H 4.432563 8.139843 9.355654 7.230584 8.159985 39 H 6.777559 9.888399 11.054285 9.501357 10.452378 40 H 7.123284 8.862787 8.825561 9.049609 9.976567 41 H 4.919812 6.830604 6.555650 6.601294 7.516497 42 H 5.269629 6.509276 2.264076 3.352376 3.528023 43 H 4.699358 6.973500 3.835672 2.599013 2.711264 6 7 8 9 10 6 N 0.000000 7 N 2.251629 0.000000 8 N 2.186422 1.354624 0.000000 9 N 8.182413 6.613781 6.149931 0.000000 10 N 15.676412 14.230896 13.682513 7.618946 0.000000 11 C 1.354621 1.321070 2.090968 7.807073 15.403321 12 C 1.322814 2.199924 1.340385 7.198240 14.606365 13 C 3.609424 2.434101 1.453121 4.915286 12.378085 14 C 4.484949 2.864391 2.438263 3.778875 11.382751 15 C 4.924444 3.713937 3.280719 3.580022 10.931340 16 C 5.555114 4.197851 4.202573 3.973349 11.033206 17 C 6.152081 5.153329 5.142225 4.740878 11.199023 18 C 6.419911 5.823145 5.512213 4.995157 11.027477 19 C 5.677269 5.338370 4.752126 4.966010 11.267381 20 C 4.766645 4.243388 3.533170 4.468230 11.371529 21 C 5.779391 4.322799 3.757812 2.408557 9.955026 22 C 7.087015 5.387979 5.046224 1.301563 8.877753 23 C 9.198953 7.253972 7.184118 2.307012 7.767673 24 C 9.302441 7.562261 7.257461 1.376886 6.865756 25 C 10.627689 8.974886 8.586842 2.459391 5.390034 26 C 11.808150 10.037141 9.745944 3.737069 4.831394 27 C 13.040403 11.338352 10.983045 4.876617 3.508781 28 C 13.211255 11.684573 11.194041 5.074782 2.595183 29 C 12.175862 10.794956 10.208579 4.229441 3.510834 30 C 10.850405 9.421665 8.868375 2.845909 4.833391 31 C 14.568753 13.090310 12.564729 6.476698 1.159833 32 H 2.150839 2.100563 3.131769 8.555295 16.148508 33 H 2.150525 3.228277 2.129297 7.351322 14.535583 34 H 5.867123 4.186595 4.462123 4.080189 11.145127 35 H 7.454314 6.904349 6.595818 5.431242 10.738080 36 H 6.025634 4.870300 4.031944 2.574730 9.732905 37 H 10.060937 8.033711 8.077532 3.350042 7.730244 38 H 11.854372 9.953701 9.789629 4.091116 5.632605 39 H 13.951718 12.177273 11.882321 5.839081 3.490478 40 H 12.489251 11.267401 10.587062 4.862427 3.494228 41 H 10.071887 8.794654 8.148429 2.479586 5.649811 42 H 3.932361 3.307197 2.068537 4.963571 12.166280 43 H 4.151444 2.803996 2.086009 5.144785 12.503529 11 12 13 14 15 11 C 0.000000 12 C 2.092956 0.000000 13 C 3.482155 2.536271 0.000000 14 C 4.055355 3.621235 1.517784 0.000000 15 C 4.644636 4.131349 2.691704 1.573530 0.000000 16 C 5.034216 5.057087 3.894228 2.590928 1.478105 17 C 5.759068 5.760803 4.991770 3.828357 2.448932 18 C 6.326354 5.899130 5.310124 4.374502 2.811824 19 C 5.813730 4.990361 4.521563 3.901879 2.438912 20 C 4.867732 3.923102 3.187457 2.689086 1.467852 21 C 5.472291 4.796512 2.597321 1.467974 1.587549 22 C 6.608625 6.181597 3.886322 2.619836 2.680365 23 C 8.508864 8.413334 6.088247 4.792997 4.888624 24 C 8.794439 8.385356 6.048855 4.835052 4.714969 25 C 10.191553 9.656213 7.333560 6.189910 5.940697 26 C 11.282825 10.873815 8.498137 7.333622 7.181486 27 C 12.572134 12.066459 9.708321 8.584765 8.347418 28 C 12.875172 12.175641 9.903225 8.852615 8.466944 29 C 11.939702 11.108940 8.930791 7.939137 7.451812 30 C 10.576655 9.805839 7.602426 6.569732 6.122443 31 C 14.270214 13.512085 11.265036 10.247723 9.821285 32 H 1.080323 3.137205 4.464693 4.870103 5.407478 33 H 3.151047 1.079701 2.875295 4.074635 4.451831 34 H 5.113843 5.474885 4.161866 2.759822 2.219021 35 H 7.382395 6.948419 6.352889 5.380744 3.810753 36 H 5.944054 4.890797 2.755458 2.177243 2.214174 37 H 9.284520 9.337692 7.030538 5.734084 5.867006 38 H 11.220023 10.986586 8.583367 7.387772 7.380014 39 H 13.426996 13.002461 10.613769 9.476672 9.297284 40 H 12.360595 11.388987 9.325223 8.419458 7.831293 41 H 9.896740 9.000189 6.907237 5.948348 5.392990 42 H 4.145225 2.665636 1.086437 2.176686 2.908339 43 H 3.909517 3.167051 1.093073 2.120923 3.563606 16 17 18 19 20 16 C 0.000000 17 C 1.346696 0.000000 18 C 2.413240 1.447256 0.000000 19 C 2.781459 2.387165 1.352386 0.000000 20 C 2.439797 2.727874 2.347309 1.338367 0.000000 21 C 2.638409 3.732149 4.058536 3.644926 2.644623 22 C 3.093647 4.128440 4.639716 4.579808 3.856336 23 C 4.743732 5.586330 6.310935 6.618351 6.122634 24 C 4.804121 5.518546 5.935839 6.123873 5.718827 25 C 6.036037 6.561578 6.784587 6.997844 6.758452 26 C 7.152994 7.679415 8.012116 8.321239 8.086914 27 C 8.338988 8.751789 8.948930 9.260938 9.130852 28 C 8.567593 8.860129 8.829081 9.062932 9.042914 29 C 7.669697 7.920737 7.740373 7.871987 7.884154 30 C 6.363001 6.720536 6.641162 6.749107 6.654411 31 C 9.922846 10.137982 10.021045 10.259039 10.314618 32 H 5.554392 6.202242 6.896112 6.540944 5.702979 33 H 5.550778 6.169744 6.065344 4.979036 3.961085 34 H 1.082083 2.112676 3.398162 3.863450 3.429699 35 H 3.310445 2.182496 1.088797 2.160627 3.327729 36 H 3.477355 4.384495 4.373934 3.699095 2.710447 37 H 5.574928 6.363250 7.175069 7.587657 7.134399 38 H 7.256165 7.874999 8.388459 8.749788 8.432809 39 H 9.224664 9.647908 9.916168 10.278392 10.139508 40 H 8.127977 8.274427 7.906544 7.962838 8.072671 41 H 5.771028 6.088840 5.854021 5.836859 5.763488 42 H 4.307141 5.249742 5.273051 4.274299 2.969020 43 H 4.680658 5.879726 6.295576 5.557188 4.223337 21 22 23 24 25 21 C 0.000000 22 C 1.477076 0.000000 23 C 3.888956 2.423734 0.000000 24 C 3.612028 2.217081 1.367486 0.000000 25 C 4.864019 3.588646 2.539702 1.475869 0.000000 26 C 6.093261 4.721138 3.028675 2.508378 1.400489 27 C 7.278803 5.973706 4.409949 3.779516 2.421811 28 C 7.450874 6.309528 5.209874 4.270591 2.794853 29 C 6.491401 5.521397 4.950589 3.765166 2.421852 30 C 5.131785 4.136574 3.768612 2.486128 1.399997 31 C 8.829090 7.727584 6.621137 5.705927 4.230203 32 H 6.295746 7.320267 9.051386 9.455563 10.880558 33 H 5.019120 6.470719 8.805109 8.617454 9.793905 34 H 2.958543 3.068058 4.304869 4.669320 5.994120 35 H 4.900691 5.289992 6.712366 6.249602 6.906340 36 H 1.085164 2.129736 4.479203 3.912522 4.950812 37 H 4.931768 3.482908 1.080228 2.211355 2.943573 38 H 6.287994 4.840467 2.737290 2.738022 2.162603 39 H 8.219913 6.865385 5.071329 4.653403 3.404595 40 H 6.952476 6.157296 5.890172 4.632775 3.404737 41 H 4.482776 3.743321 4.035164 2.678610 2.147468 42 H 2.755451 4.151962 6.484512 6.216536 7.369144 43 H 3.079472 4.117558 6.094203 6.156080 7.446123 26 27 28 29 30 26 C 0.000000 27 C 1.385404 0.000000 28 C 2.408210 1.399776 0.000000 29 C 2.787862 2.425286 1.399073 0.000000 30 C 2.412968 2.787914 2.408182 1.386010 0.000000 31 C 3.720242 2.454190 1.435351 2.454481 3.720912 32 H 11.915036 13.229846 13.599796 12.713278 11.340993 33 H 11.063934 12.188648 12.184500 11.050072 9.802110 34 H 6.966508 8.225702 8.628562 7.875306 6.549906 35 H 8.086984 8.901684 8.688454 7.609323 6.644204 36 H 6.253217 7.322832 7.324911 6.254937 4.967408 37 H 2.922706 4.252862 5.283236 5.303926 4.304638 38 H 1.084456 2.131298 3.384945 3.872156 3.401892 39 H 2.146881 1.084069 2.157223 3.407281 3.871966 40 H 3.872048 3.407435 2.156561 1.084192 2.147619 41 H 3.392423 3.871268 3.392674 2.144881 1.083390 42 H 8.610812 9.732397 9.778865 8.710842 7.443149 43 H 8.514171 9.741475 10.024702 9.141578 7.824448 31 32 33 34 35 31 C 0.000000 32 H 15.007261 0.000000 33 H 13.473308 4.166627 0.000000 34 H 10.015327 5.502518 6.107921 0.000000 35 H 9.789583 7.916060 7.062045 4.192735 0.000000 36 H 8.642954 6.865538 4.879276 3.967915 5.150583 37 H 6.623068 9.749216 9.782926 5.009814 7.516763 38 H 4.583473 11.784492 11.269065 6.909718 8.534242 39 H 2.675534 14.048238 13.160421 9.030850 9.856246 40 H 2.676127 13.174737 11.237215 8.457232 7.697249 41 H 4.596627 10.704945 8.931156 6.113081 5.888247 42 H 11.087372 5.194345 2.573238 4.783804 6.262462 43 H 11.389067 4.819051 3.515956 4.758691 7.323380 36 37 38 39 40 36 H 0.000000 37 H 5.551304 0.000000 38 H 6.590303 2.278964 0.000000 39 H 8.312150 4.706430 2.454321 0.000000 40 H 6.586442 6.321846 4.956311 4.302485 0.000000 41 H 4.189822 4.776529 4.295950 4.955323 2.476019 42 H 2.489170 7.490474 8.823262 10.687514 8.990002 43 H 3.222617 6.970981 8.516836 10.592914 9.599024 41 42 43 41 H 0.000000 42 H 6.649660 0.000000 43 H 7.225203 1.776590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258727 0.0643878 0.0619758 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9636483424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9294967882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.003961 0.000840 -0.000692 Rot= 1.000000 -0.000035 0.000075 -0.000038 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2723 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3236 1117. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31474496 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029715 -0.000139795 0.000163789 2 9 -0.000117998 -0.000111465 -0.000046952 3 9 -0.000077658 -0.000081479 0.000126672 4 8 -0.000148119 -0.000173802 -0.000623415 5 1 -0.000007885 0.000043881 0.000497085 6 7 0.000117024 0.000159740 -0.000443862 7 7 0.000040479 0.000017361 0.000019148 8 7 0.000118590 0.000089079 -0.000382540 9 7 0.000087300 0.000182151 0.000103312 10 7 -0.000074859 0.000184062 0.000240029 11 6 -0.000150394 -0.000303676 0.000187089 12 6 -0.000162383 0.000166637 0.000449013 13 6 0.000070865 0.000060865 0.000034555 14 6 0.000421300 0.000147673 0.000106829 15 6 -0.000261249 -0.000097567 0.000343107 16 6 0.000164002 0.000232038 0.000023761 17 6 0.000060192 -0.000012835 -0.000098039 18 6 -0.000257262 0.000098717 0.000174958 19 6 0.000211846 -0.000006985 -0.000266131 20 6 0.000057681 -0.000037616 -0.000032798 21 6 -0.000044690 0.000040417 -0.000244560 22 6 0.000020045 0.000051276 -0.000127317 23 6 -0.000132523 -0.000051472 -0.000024294 24 6 0.000035597 -0.000140368 0.000021380 25 6 -0.000006434 0.000050502 -0.000037341 26 6 -0.000013289 -0.000261834 -0.000024303 27 6 -0.000137118 -0.000109491 0.000296077 28 6 0.000028995 0.000008300 -0.000102460 29 6 0.000038441 0.000368090 0.000052739 30 6 0.000023640 0.000013769 -0.000017797 31 6 0.000102305 -0.000311776 -0.000338546 32 1 0.000003606 0.000014530 0.000071435 33 1 0.000016020 -0.000112711 0.000071736 34 1 0.000014920 0.000028382 0.000019258 35 1 0.000056184 -0.000050603 0.000024272 36 1 -0.000020204 -0.000051520 -0.000098679 37 1 0.000052858 0.000044550 -0.000072939 38 1 -0.000015169 0.000131639 0.000056589 39 1 0.000040679 -0.000004138 -0.000110390 40 1 0.000011791 -0.000077835 -0.000068972 41 1 -0.000047023 0.000018954 0.000083769 42 1 0.000062253 -0.000131936 0.000004448 43 1 -0.000152636 0.000116290 -0.000009716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623415 RMS 0.000161220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489331 RMS 0.000086110 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -9.20D-06 DEPred=-8.48D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 5.0454D-01 1.3954D-01 Trust test= 1.08D+00 RLast= 4.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00771 0.01027 0.01090 0.01117 Eigenvalues --- 0.01449 0.01521 0.01593 0.01620 0.01666 Eigenvalues --- 0.01787 0.01809 0.01835 0.01966 0.02066 Eigenvalues --- 0.02100 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02384 0.02399 0.02444 0.02467 Eigenvalues --- 0.02523 0.02582 0.02644 0.02729 0.02881 Eigenvalues --- 0.03776 0.04640 0.05209 0.05669 0.06260 Eigenvalues --- 0.06601 0.09169 0.09266 0.10945 0.12397 Eigenvalues --- 0.12872 0.15810 0.15899 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16012 0.16277 Eigenvalues --- 0.16590 0.17699 0.18003 0.20521 0.20920 Eigenvalues --- 0.22039 0.22942 0.23077 0.23169 0.23317 Eigenvalues --- 0.23829 0.24213 0.24363 0.24621 0.24707 Eigenvalues --- 0.24912 0.25000 0.25072 0.25551 0.25990 Eigenvalues --- 0.28915 0.30133 0.30414 0.30966 0.31258 Eigenvalues --- 0.32991 0.33446 0.34171 0.34568 0.34971 Eigenvalues --- 0.35036 0.35145 0.35202 0.35316 0.35389 Eigenvalues --- 0.35421 0.35444 0.35552 0.35678 0.35732 Eigenvalues --- 0.35920 0.35959 0.36438 0.38612 0.40212 Eigenvalues --- 0.41910 0.42538 0.42878 0.45846 0.46420 Eigenvalues --- 0.46756 0.47942 0.48551 0.48676 0.49257 Eigenvalues --- 0.50295 0.51083 0.52202 0.53092 0.54241 Eigenvalues --- 0.55141 0.56681 0.57746 0.59543 0.61932 Eigenvalues --- 0.62725 0.69086 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.59444967D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35297 0.21119 -0.37439 -0.11457 -0.29054 RFO-DIIS coefs: 0.12833 0.07549 0.04107 -0.02955 Iteration 1 RMS(Cart)= 0.00470205 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29186 0.00014 0.00010 0.00023 0.00033 3.29219 R2 3.23979 -0.00011 0.00031 -0.00038 -0.00007 3.23972 R3 2.53790 0.00015 -0.00122 0.00074 -0.00048 2.53742 R4 2.55128 -0.00013 0.00163 -0.00083 0.00081 2.55208 R5 1.84916 -0.00049 0.00066 -0.00084 -0.00018 1.84898 R6 2.59929 0.00019 -0.00030 0.00029 -0.00000 2.59928 R7 2.55986 0.00033 -0.00035 0.00054 0.00019 2.56005 R8 2.49976 0.00035 -0.00094 0.00076 -0.00017 2.49958 R9 2.55987 -0.00009 0.00095 -0.00066 0.00029 2.56016 R10 2.49646 -0.00014 -0.00002 -0.00012 -0.00013 2.49633 R11 2.53296 -0.00024 0.00083 -0.00063 0.00020 2.53316 R12 2.74600 0.00003 -0.00051 0.00031 -0.00020 2.74580 R13 2.45960 0.00018 -0.00049 0.00041 -0.00008 2.45951 R14 2.60194 0.00016 0.00029 -0.00001 0.00029 2.60222 R15 2.19177 0.00030 -0.00015 0.00022 0.00007 2.19184 R16 2.04151 -0.00006 0.00011 -0.00017 -0.00006 2.04146 R17 2.04034 -0.00007 0.00009 -0.00017 -0.00008 2.04026 R18 2.86820 -0.00003 0.00057 -0.00018 0.00039 2.86859 R19 2.05307 -0.00010 -0.00004 -0.00021 -0.00025 2.05282 R20 2.06561 -0.00018 0.00005 -0.00032 -0.00027 2.06534 R21 2.97354 0.00003 0.00049 0.00089 0.00139 2.97493 R22 2.77407 -0.00006 -0.00049 -0.00008 -0.00057 2.77350 R23 2.79321 -0.00019 -0.00082 -0.00031 -0.00114 2.79208 R24 2.77384 -0.00011 -0.00013 -0.00030 -0.00043 2.77340 R25 3.00003 -0.00011 0.00068 -0.00050 0.00017 3.00020 R26 2.54489 0.00000 0.00065 -0.00025 0.00041 2.54530 R27 2.04484 -0.00003 0.00005 -0.00008 -0.00003 2.04481 R28 2.73492 0.00007 -0.00080 0.00009 -0.00070 2.73422 R29 2.55564 0.00021 0.00040 0.00040 0.00081 2.55644 R30 2.05753 -0.00007 0.00033 -0.00024 0.00009 2.05762 R31 2.52915 0.00001 -0.00024 0.00041 0.00016 2.52931 R32 2.79127 0.00009 0.00007 0.00010 0.00017 2.79144 R33 2.05066 -0.00009 0.00008 -0.00017 -0.00010 2.05057 R34 2.58417 0.00001 -0.00009 0.00009 -0.00000 2.58417 R35 2.04134 -0.00009 0.00016 -0.00025 -0.00008 2.04125 R36 2.78899 0.00005 -0.00021 0.00020 -0.00001 2.78898 R37 2.64654 0.00014 -0.00010 0.00022 0.00012 2.64666 R38 2.64561 0.00011 0.00048 -0.00012 0.00036 2.64597 R39 2.61803 0.00002 -0.00044 0.00028 -0.00015 2.61788 R40 2.04932 -0.00014 0.00020 -0.00033 -0.00013 2.04919 R41 2.64519 0.00008 0.00028 -0.00006 0.00022 2.64542 R42 2.04859 -0.00009 0.00019 -0.00025 -0.00006 2.04853 R43 2.64386 0.00010 0.00010 0.00007 0.00017 2.64403 R44 2.71242 -0.00014 -0.00017 -0.00012 -0.00029 2.71213 R45 2.61918 -0.00003 -0.00050 0.00024 -0.00026 2.61892 R46 2.04883 -0.00009 0.00026 -0.00028 -0.00002 2.04881 R47 2.04731 -0.00007 -0.00003 -0.00009 -0.00012 2.04719 A1 1.55418 0.00007 0.00038 -0.00021 0.00017 1.55435 A2 1.86424 0.00006 -0.00024 0.00050 0.00026 1.86451 A3 1.79467 -0.00018 0.00166 -0.00124 0.00042 1.79509 A4 1.79390 0.00002 0.00075 -0.00054 0.00021 1.79412 A5 1.90992 0.00017 -0.00059 0.00052 -0.00007 1.90984 A6 2.09729 -0.00018 -0.00038 -0.00017 -0.00056 2.09673 A7 2.27582 0.00001 0.00101 -0.00036 0.00064 2.27647 A8 1.94963 -0.00008 0.00031 -0.00034 -0.00002 1.94960 A9 2.00006 0.00002 -0.00122 0.00087 -0.00035 1.99971 A10 2.15900 0.00003 0.00064 -0.00030 0.00034 2.15934 A11 2.12413 -0.00005 0.00058 -0.00057 0.00001 2.12414 A12 1.92621 -0.00003 -0.00059 0.00038 -0.00021 1.92599 A13 2.21223 0.00011 0.00026 0.00016 0.00043 2.21266 A14 2.14474 -0.00008 0.00033 -0.00054 -0.00021 2.14453 A15 1.92499 -0.00017 -0.00073 0.00010 -0.00063 1.92436 A16 1.88870 0.00005 0.00039 0.00012 0.00051 1.88920 A17 1.90601 0.00009 0.00021 0.00002 0.00023 1.90625 A18 1.96083 0.00009 0.00033 0.00030 0.00064 1.96147 A19 1.87688 -0.00001 -0.00084 -0.00002 -0.00087 1.87602 A20 1.90591 -0.00005 0.00065 -0.00054 0.00012 1.90603 A21 1.97618 0.00002 -0.00105 0.00047 -0.00058 1.97560 A22 2.00615 -0.00007 -0.00059 -0.00014 -0.00073 2.00542 A23 2.00805 -0.00002 0.00058 -0.00011 0.00048 2.00853 A24 2.11319 0.00003 0.00089 -0.00040 0.00049 2.11368 A25 2.10986 0.00005 0.00063 0.00015 0.00078 2.11063 A26 2.02768 0.00012 -0.00137 0.00024 -0.00112 2.02656 A27 2.16877 -0.00011 -0.00086 -0.00012 -0.00098 2.16779 A28 1.95171 -0.00004 0.00128 -0.00041 0.00086 1.95257 A29 2.07228 0.00006 0.00002 0.00049 0.00050 2.07278 A30 2.09163 0.00002 0.00040 0.00018 0.00058 2.09221 A31 2.09681 0.00014 0.00002 0.00034 0.00036 2.09717 A32 2.08321 -0.00009 0.00027 -0.00028 -0.00001 2.08321 A33 2.10300 -0.00006 -0.00031 -0.00004 -0.00035 2.10265 A34 2.10844 -0.00005 0.00064 -0.00056 0.00007 2.10851 A35 2.07438 0.00011 0.00002 0.00027 0.00028 2.07466 A36 2.08452 -0.00006 -0.00067 0.00018 -0.00047 2.08404 A37 2.04144 -0.00010 0.00161 -0.00037 0.00125 2.04268 A38 2.06082 0.00005 -0.00088 0.00028 -0.00062 2.06020 A39 2.16711 0.00005 -0.00039 -0.00001 -0.00040 2.16671 A40 2.12001 -0.00002 -0.00128 -0.00028 -0.00156 2.11845 A41 2.06072 -0.00014 -0.00095 -0.00008 -0.00102 2.05970 A42 2.11221 0.00007 -0.00021 -0.00031 -0.00052 2.11170 A43 2.10558 0.00007 0.00125 0.00044 0.00169 2.10727 A44 2.19281 0.00007 -0.00042 0.00028 -0.00013 2.19268 A45 2.02850 -0.00012 0.00015 -0.00043 -0.00028 2.02822 A46 2.12856 -0.00003 -0.00050 0.00004 -0.00045 2.12810 A47 1.92798 -0.00003 0.00032 -0.00054 -0.00022 1.92776 A48 1.94656 0.00004 0.00024 0.00014 0.00039 1.94695 A49 1.99238 -0.00005 -0.00037 0.00022 -0.00015 1.99223 A50 2.19544 -0.00001 -0.00023 -0.00003 -0.00026 2.19518 A51 2.09524 0.00006 0.00058 -0.00018 0.00041 2.09565 A52 1.93166 0.00001 -0.00049 0.00033 -0.00016 1.93151 A53 2.10262 -0.00005 0.00118 -0.00077 0.00041 2.10303 A54 2.24883 0.00003 -0.00069 0.00044 -0.00025 2.24858 A55 1.99690 0.00005 0.00016 0.00000 0.00016 1.99706 A56 2.07813 0.00003 0.00005 0.00003 0.00008 2.07822 A57 2.20812 -0.00009 -0.00020 -0.00004 -0.00024 2.20788 A58 2.11844 -0.00007 -0.00017 -0.00004 -0.00021 2.11823 A59 2.08782 0.00003 -0.00002 0.00006 0.00005 2.08787 A60 2.07692 0.00004 0.00019 -0.00002 0.00016 2.07709 A61 2.10760 -0.00003 -0.00007 -0.00002 -0.00009 2.10752 A62 2.10227 0.00006 -0.00019 0.00028 0.00009 2.10236 A63 2.07325 -0.00003 0.00025 -0.00026 -0.00000 2.07324 A64 2.08890 -0.00009 0.00013 -0.00027 -0.00014 2.08876 A65 2.09927 -0.00003 0.00019 -0.00024 -0.00005 2.09923 A66 2.09500 0.00012 -0.00032 0.00050 0.00018 2.09518 A67 2.09641 0.00018 -0.00026 0.00053 0.00027 2.09669 A68 2.09275 -0.00011 0.00000 -0.00019 -0.00019 2.09256 A69 2.09402 -0.00007 0.00026 -0.00034 -0.00008 2.09393 A70 2.08898 -0.00013 0.00035 -0.00051 -0.00016 2.08882 A71 2.09478 0.00013 -0.00045 0.00059 0.00014 2.09492 A72 2.09942 0.00000 0.00010 -0.00008 0.00002 2.09945 A73 2.10752 0.00004 -0.00034 0.00029 -0.00005 2.10747 A74 2.07967 0.00005 -0.00017 0.00025 0.00008 2.07975 A75 2.09600 -0.00009 0.00051 -0.00054 -0.00003 2.09597 A76 3.13977 0.00016 -0.00027 0.00077 0.00051 3.14028 A77 3.14170 -0.00002 0.00001 -0.00077 -0.00075 3.14094 D1 0.00547 0.00005 0.00015 0.00029 0.00044 0.00591 D2 3.13041 0.00004 -0.00072 0.00081 0.00009 3.13051 D3 -0.00654 -0.00005 -0.00024 -0.00020 -0.00044 -0.00697 D4 3.12346 -0.00002 -0.00029 -0.00019 -0.00048 3.12298 D5 -0.86366 0.00009 0.00036 0.00178 0.00214 -0.86152 D6 1.66699 0.00008 -0.00039 0.00154 0.00115 1.66814 D7 2.89217 0.00000 -0.00010 0.00100 0.00090 2.89306 D8 -0.00750 -0.00000 0.00001 -0.00033 -0.00032 -0.00782 D9 3.13481 -0.00001 0.00029 -0.00029 -0.00000 3.13481 D10 0.00596 0.00001 -0.00025 0.00032 0.00007 0.00603 D11 -3.13104 -0.00004 0.00118 -0.00138 -0.00020 -3.13124 D12 -0.00172 0.00002 -0.00037 0.00001 -0.00036 -0.00208 D13 3.12247 0.00001 0.00133 -0.00083 0.00050 3.12297 D14 0.00582 -0.00001 0.00022 0.00021 0.00043 0.00625 D15 -3.13647 -0.00000 -0.00006 0.00017 0.00011 -3.13636 D16 -0.00285 -0.00002 0.00041 -0.00022 0.00019 -0.00266 D17 3.13436 0.00003 -0.00095 0.00140 0.00045 3.13481 D18 -3.12469 -0.00000 -0.00149 0.00073 -0.00077 -3.12546 D19 0.01252 0.00005 -0.00286 0.00235 -0.00051 0.01201 D20 -0.82186 0.00000 -0.00422 0.00043 -0.00379 -0.82565 D21 -2.97316 -0.00004 -0.00442 -0.00009 -0.00451 -2.97768 D22 1.23713 -0.00006 -0.00555 0.00047 -0.00508 1.23205 D23 2.29819 -0.00001 -0.00214 -0.00060 -0.00274 2.29545 D24 0.14688 -0.00005 -0.00234 -0.00112 -0.00346 0.14343 D25 -1.92601 -0.00007 -0.00347 -0.00056 -0.00402 -1.93003 D26 -0.00277 -0.00004 -0.00002 -0.00029 -0.00031 -0.00308 D27 -3.12876 -0.00003 0.00080 -0.00078 0.00002 -3.12874 D28 -0.00249 -0.00000 -0.00017 0.00013 -0.00004 -0.00254 D29 -3.13591 0.00002 -0.00085 0.00097 0.00012 -3.13579 D30 1.17756 -0.00004 0.00235 -0.00056 0.00179 1.17935 D31 -1.31138 0.00001 0.00378 -0.00043 0.00335 -1.30803 D32 -2.61805 0.00003 0.00277 0.00018 0.00295 -2.61510 D33 -2.99692 -0.00003 0.00256 -0.00014 0.00243 -2.99449 D34 0.79732 0.00002 0.00399 -0.00000 0.00399 0.80131 D35 -0.50934 0.00004 0.00298 0.00061 0.00358 -0.50576 D36 -0.89926 -0.00004 0.00301 -0.00063 0.00238 -0.89687 D37 2.89499 0.00001 0.00444 -0.00050 0.00394 2.89893 D38 1.58832 0.00002 0.00343 0.00011 0.00354 1.59186 D39 -0.02643 -0.00001 0.00032 -0.00065 -0.00032 -0.02675 D40 -2.58734 0.00007 0.00179 0.00005 0.00184 -2.58550 D41 2.45216 -0.00003 -0.00128 -0.00057 -0.00185 2.45032 D42 -0.10874 0.00005 0.00019 0.00013 0.00032 -0.10843 D43 0.07569 0.00005 0.00042 0.00050 0.00091 0.07660 D44 2.67500 0.00004 0.00047 0.00051 0.00098 2.67598 D45 -2.40081 -0.00003 0.00056 -0.00046 0.00010 -2.40071 D46 0.19850 -0.00003 0.00061 -0.00044 0.00016 0.19866 D47 -2.89804 0.00008 0.00634 0.00062 0.00695 -2.89109 D48 0.26283 0.00006 0.00707 -0.00023 0.00684 0.26967 D49 -0.26671 -0.00002 0.00447 0.00007 0.00454 -0.26218 D50 2.89415 -0.00004 0.00520 -0.00078 0.00443 2.89858 D51 2.28471 0.00003 0.00729 0.00051 0.00779 2.29250 D52 -0.83761 0.00001 0.00802 -0.00034 0.00768 -0.82993 D53 0.05263 -0.00003 -0.00921 -0.00083 -0.01005 0.04258 D54 3.09161 -0.00003 -0.00811 -0.00030 -0.00842 3.08319 D55 -2.52996 -0.00001 -0.00708 -0.00034 -0.00743 -2.53739 D56 0.50902 -0.00000 -0.00597 0.00019 -0.00579 0.50322 D57 1.20913 -0.00007 -0.00979 -0.00090 -0.01069 1.19844 D58 -2.03507 -0.00007 -0.00868 -0.00037 -0.00906 -2.04413 D59 -0.22650 0.00000 -0.00161 -0.00055 -0.00216 -0.22866 D60 -2.56499 -0.00000 -0.00186 -0.00016 -0.00202 -2.56701 D61 2.27709 0.00004 0.00172 -0.00026 0.00145 2.27854 D62 -0.06140 0.00003 0.00147 0.00012 0.00159 -0.05981 D63 3.13175 -0.00002 -0.00148 0.00042 -0.00105 3.13070 D64 -0.20233 -0.00001 -0.00153 -0.00023 -0.00175 -0.20408 D65 -0.02933 -0.00000 -0.00221 0.00127 -0.00094 -0.03027 D66 2.91976 0.00001 -0.00226 0.00063 -0.00164 2.91813 D67 -2.84650 0.00002 0.00019 -0.00061 -0.00041 -2.84691 D68 0.46539 0.00000 -0.00178 0.00002 -0.00175 0.46364 D69 0.48382 0.00003 0.00017 0.00011 0.00030 0.48411 D70 -2.48747 0.00001 -0.00180 0.00074 -0.00105 -2.48852 D71 -0.24757 -0.00008 -0.00198 0.00010 -0.00187 -0.24944 D72 2.71230 -0.00007 0.00008 -0.00054 -0.00044 2.71185 D73 2.77759 0.00005 0.00612 0.00029 0.00640 2.78400 D74 -0.25834 0.00006 0.00503 -0.00027 0.00475 -0.25359 D75 -0.05025 -0.00004 0.00276 -0.00057 0.00218 -0.04807 D76 3.07378 -0.00005 0.00183 -0.00002 0.00181 3.07560 D77 1.28123 0.00004 0.00245 0.00023 0.00268 1.28391 D78 -1.87792 0.00003 0.00152 0.00079 0.00231 -1.87561 D79 -2.67091 0.00001 0.00272 -0.00043 0.00229 -2.66862 D80 0.45313 0.00000 0.00180 0.00012 0.00192 0.45505 D81 0.00657 0.00004 0.00028 0.00009 0.00037 0.00694 D82 3.13927 0.00002 0.00102 -0.00082 0.00020 3.13947 D83 -3.12219 0.00000 0.00033 0.00009 0.00041 -3.12178 D84 0.01051 -0.00002 0.00106 -0.00082 0.00024 0.01075 D85 -2.95456 -0.00001 0.00089 -0.00020 0.00069 -2.95387 D86 0.18743 -0.00001 0.00103 -0.00028 0.00076 0.18819 D87 0.19630 0.00001 0.00013 0.00075 0.00088 0.19717 D88 -2.94490 0.00002 0.00027 0.00067 0.00094 -2.94396 D89 -3.13227 -0.00000 0.00025 -0.00014 0.00011 -3.13216 D90 0.02175 -0.00001 0.00046 -0.00037 0.00009 0.02185 D91 0.00893 -0.00000 0.00010 -0.00006 0.00005 0.00898 D92 -3.12023 -0.00001 0.00032 -0.00029 0.00003 -3.12020 D93 3.13422 0.00000 -0.00022 0.00013 -0.00009 3.13413 D94 -0.00652 0.00001 -0.00054 0.00049 -0.00006 -0.00657 D95 -0.00699 0.00000 -0.00008 0.00006 -0.00003 -0.00701 D96 3.13546 0.00001 -0.00040 0.00041 0.00001 3.13547 D97 -0.00473 -0.00000 0.00002 -0.00005 -0.00003 -0.00476 D98 -3.14012 -0.00000 0.00001 -0.00004 -0.00002 -3.14014 D99 3.12464 0.00001 -0.00019 0.00018 -0.00001 3.12463 D100 -0.01076 0.00000 -0.00020 0.00019 -0.00001 -0.01076 D101 -0.00152 0.00000 -0.00016 0.00016 -0.00001 -0.00153 D102 -3.13989 0.00000 -0.00026 0.00019 -0.00006 -3.13995 D103 3.13389 0.00000 -0.00016 0.00014 -0.00001 3.13388 D104 -0.00447 0.00000 -0.00025 0.00018 -0.00007 -0.00455 D105 0.00343 -0.00000 0.00019 -0.00016 0.00003 0.00346 D106 -3.13989 -0.00000 0.00011 -0.00014 -0.00002 -3.13991 D107 -3.14139 -0.00000 0.00028 -0.00020 0.00008 -3.14131 D108 -0.00152 -0.00000 0.00021 -0.00017 0.00004 -0.00149 D109 0.00088 0.00000 -0.00006 0.00005 -0.00001 0.00087 D110 -3.14158 -0.00001 0.00026 -0.00030 -0.00004 3.14157 D111 -3.13898 0.00000 0.00001 0.00003 0.00004 -3.13894 D112 0.00175 -0.00001 0.00034 -0.00033 0.00001 0.00175 Item Value Threshold Converged? Maximum Force 0.000489 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.031745 0.000006 NO RMS Displacement 0.004701 0.000004 NO Predicted change in Energy=-4.420441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729424 5.240741 7.311914 2 9 0 -1.092409 8.019445 3.914558 3 9 0 3.929932 9.704785 4.037131 4 8 0 3.116380 5.631021 4.848432 5 1 0 3.277163 5.420358 3.906564 6 7 0 5.231007 7.478553 0.927141 7 7 0 4.339602 6.059066 2.430224 8 7 0 4.959662 7.085501 3.060605 9 7 0 2.064847 7.505841 8.469900 10 7 0 -0.543189 9.412585 15.369821 11 6 0 4.526757 6.343707 1.153905 12 6 0 5.481030 7.918766 2.149146 13 6 0 4.960404 7.156536 4.511883 14 6 0 3.561627 6.916653 5.050559 15 6 0 2.449891 8.026703 4.949856 16 6 0 1.088956 7.555986 4.619255 17 6 0 0.145012 8.434435 4.230060 18 6 0 0.389099 9.852636 4.380415 19 6 0 1.678179 10.261646 4.347482 20 6 0 2.688540 9.391993 4.467212 21 6 0 3.119118 7.538412 6.304221 22 6 0 2.337577 6.872395 7.366126 23 6 0 1.068738 5.465072 8.877892 24 6 0 1.345143 6.720983 9.342972 25 6 0 0.941358 7.283043 10.646514 26 6 0 0.408266 6.472150 11.656373 27 6 0 0.023082 7.014990 12.871313 28 6 0 0.173165 8.388650 13.095448 29 6 0 0.711357 9.208451 12.097484 30 6 0 1.091052 8.654598 10.885165 31 6 0 -0.222468 8.955644 14.353139 32 1 0 4.142160 5.709514 0.368466 33 1 0 6.019389 8.815934 2.415455 34 1 0 0.854930 6.503461 4.710297 35 1 0 -0.446435 10.487967 4.669941 36 1 0 3.763548 8.311867 6.709126 37 1 0 0.511939 4.672835 9.356569 38 1 0 0.300451 5.403948 11.504026 39 1 0 -0.387401 6.379977 13.648097 40 1 0 0.828311 10.271854 12.273404 41 1 0 1.508467 9.283183 10.107835 42 1 0 5.356055 8.124908 4.804763 43 1 0 5.605283 6.369206 4.910308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.217851 0.000000 3 F 5.957695 5.298991 0.000000 4 O 2.853894 4.928550 4.232686 0.000000 5 H 3.744885 5.084140 4.335836 0.978440 0.000000 6 N 7.618019 7.014472 4.039919 4.823022 4.114685 7 N 5.595854 5.962640 4.005153 2.743579 1.927772 8 N 5.649000 6.182965 2.979026 2.951191 2.513792 9 N 2.565953 5.566255 5.288037 4.211378 5.161684 10 N 9.354085 11.552728 12.187044 11.764025 12.725534 11 C 6.852932 6.481075 4.468337 4.018285 3.160884 12 C 6.921022 6.807123 3.026592 4.255760 3.766642 13 C 4.685048 6.143123 2.789415 2.416793 2.492795 14 C 3.358478 4.915964 2.989375 1.375482 1.904874 15 C 3.722899 3.690499 2.416515 2.488732 2.926750 16 C 3.608458 2.338749 3.609342 2.805078 3.139600 17 C 4.712522 1.342747 3.997077 4.131651 4.358862 18 C 5.626698 2.402598 3.560506 5.047686 5.311359 19 C 5.830949 3.590410 2.340257 4.874635 5.117541 20 C 5.123000 4.060159 1.350504 3.804378 4.053972 21 C 2.868098 4.866091 3.238872 2.399473 3.203106 22 C 1.742149 4.999385 4.651906 2.913130 3.867790 23 C 1.714385 5.985822 7.042340 4.522933 5.439966 24 C 2.542436 6.090594 6.613331 4.952392 5.914292 25 C 3.988935 7.070907 7.647244 6.409185 7.372415 26 C 4.704907 8.036283 8.994715 7.374919 8.330448 27 C 6.080006 9.081669 10.027026 8.709218 9.669468 28 C 6.766131 9.275060 9.894372 9.180430 10.143034 29 C 6.299275 8.463308 8.693380 8.433913 9.382120 30 C 4.982977 7.332140 7.487169 7.048838 7.996265 31 C 8.196904 10.516522 11.145566 10.608509 11.570505 32 H 7.365630 6.731364 5.428290 4.596573 3.653761 33 H 7.427053 7.311592 2.790291 4.948789 4.612282 34 H 3.021194 2.592978 4.489685 2.427837 2.772420 35 H 6.264803 2.661106 4.490702 6.026229 6.334712 36 H 3.732670 5.610298 3.017857 3.326852 4.056075 37 H 2.446508 6.587049 8.080818 5.293820 6.156932 38 H 4.431975 8.147448 9.350125 7.230349 8.159810 39 H 6.776874 9.895791 11.048275 9.501132 10.452146 40 H 7.123235 8.867514 8.819172 9.050016 9.976868 41 H 4.920094 6.835076 6.549403 6.601892 7.517011 42 H 5.268461 6.510474 2.262542 3.352242 3.527484 43 H 4.697172 6.969497 3.833449 2.596802 2.707020 6 7 8 9 10 6 N 0.000000 7 N 2.251401 0.000000 8 N 2.186272 1.354778 0.000000 9 N 8.180374 6.614027 6.149562 0.000000 10 N 15.673953 14.230984 13.682597 7.618821 0.000000 11 C 1.354720 1.320998 2.091212 7.806109 15.401773 12 C 1.322723 2.200079 1.340490 7.196718 14.605100 13 C 3.609334 2.433750 1.453015 4.916520 12.380392 14 C 4.483875 2.864762 2.437813 3.778807 11.382721 15 C 4.921108 3.713643 3.279341 3.579143 10.929541 16 C 5.549260 4.195156 4.199180 3.972700 11.031115 17 C 6.139245 5.145520 5.134988 4.745977 11.203779 18 C 6.403550 5.813854 5.503543 5.003944 11.037655 19 C 5.662766 5.331110 4.744690 4.973761 11.275962 20 C 4.759989 4.240723 3.529369 4.468565 11.371516 21 C 5.777253 4.322719 3.756831 2.408882 9.955406 22 C 7.085188 5.388204 5.045617 1.301519 8.877528 23 C 9.197446 7.254226 7.183725 2.307256 7.767001 24 C 9.300541 7.562473 7.257117 1.377037 6.865379 25 C 10.625701 8.975166 8.586723 2.459576 5.389661 26 C 11.806273 10.037324 9.745698 3.737163 4.831264 27 C 13.038429 11.338540 10.982932 4.876698 3.508798 28 C 13.209002 11.684741 11.194053 5.074791 2.595068 29 C 12.173592 10.795310 10.208829 4.229679 3.510519 30 C 10.848251 9.422096 8.868593 2.846300 4.832952 31 C 14.566386 13.090399 12.564761 6.476591 1.159870 32 H 2.151094 2.100479 3.131974 8.554253 16.146388 33 H 2.150630 3.228347 2.129234 7.349221 14.534064 34 H 5.866270 4.187978 4.461959 4.074712 11.137468 35 H 7.436294 6.894755 6.587307 5.444198 10.754219 36 H 6.023222 4.869903 4.030678 2.575963 9.734844 37 H 10.059667 8.034108 8.077274 3.350168 7.729018 38 H 11.852631 9.953783 9.789138 4.091084 5.632519 39 H 13.949770 12.177365 11.882080 5.839077 3.490747 40 H 12.486951 11.267872 10.587567 4.862766 3.493874 41 H 10.069713 8.795224 8.148865 2.480188 5.649295 42 H 3.933111 3.307464 2.068715 4.964728 12.168798 43 H 4.151669 2.801598 2.085979 5.147555 12.508687 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.482061 2.536645 0.000000 14 C 4.055078 3.620295 1.517990 0.000000 15 C 4.642745 4.128369 2.692895 1.574264 0.000000 16 C 5.029587 5.052066 3.893482 2.590149 1.477503 17 C 5.747483 5.750583 4.990035 3.827550 2.448841 18 C 6.312144 5.886101 5.308773 4.374245 2.811612 19 C 5.802032 4.978297 4.521254 3.902649 2.439952 20 C 4.863033 3.916865 3.187575 2.688844 1.467623 21 C 5.471245 4.794575 2.597815 1.467674 1.587639 22 C 6.607852 6.180054 3.886729 2.619562 2.680187 23 C 8.508223 8.412191 6.088362 4.792708 4.888661 24 C 8.793510 8.383995 6.049731 4.834862 4.714323 25 C 10.190538 9.654948 7.335015 6.189892 5.939749 26 C 11.281857 10.872580 8.499064 7.333351 7.180685 27 C 12.571052 12.065276 9.709648 8.584589 8.346404 28 C 12.873849 12.174389 9.905219 8.852609 8.465528 29 C 11.938423 11.107768 8.933426 7.939491 7.450344 30 C 10.575523 9.804661 7.604920 6.570146 6.121159 31 C 14.268746 13.510827 11.267177 10.247675 9.819683 32 H 1.080292 3.137545 4.464448 4.869928 5.405762 33 H 3.151406 1.079658 2.875771 4.073283 4.448302 34 H 5.114270 5.473882 4.161826 2.759115 2.218458 35 H 7.366819 6.934698 6.352741 5.381794 3.811152 36 H 5.942779 4.888527 2.755927 2.176749 2.214056 37 H 9.284087 9.336749 7.030548 5.733850 5.867130 38 H 11.219171 10.985285 8.583519 7.387203 7.379436 39 H 13.425911 13.001240 10.614729 9.476312 9.296308 40 H 12.359291 11.387950 9.328484 8.420087 7.829724 41 H 9.895627 8.999090 6.910367 5.949114 5.391639 42 H 4.145983 2.666536 1.086307 2.177216 2.911440 43 H 3.908252 3.168690 1.092932 2.120354 3.564457 16 17 18 19 20 16 C 0.000000 17 C 1.346913 0.000000 18 C 2.412766 1.446886 0.000000 19 C 2.782380 2.388114 1.352812 0.000000 20 C 2.439817 2.728130 2.346733 1.338454 0.000000 21 C 2.638367 3.735011 4.063209 3.649813 2.644951 22 C 3.093809 4.133064 4.646813 4.586288 3.856845 23 C 4.744293 5.592202 6.319804 6.625945 6.123607 24 C 4.803786 5.524319 5.945438 6.132057 5.719444 25 C 6.035241 6.567401 6.794983 7.006624 6.759000 26 C 7.152556 7.685700 8.022942 8.330236 8.087593 27 C 8.338179 8.757908 8.959997 9.270157 9.131469 28 C 8.566087 8.865551 8.839778 9.071940 9.043244 29 C 7.667928 7.925668 7.750611 7.880768 7.884415 30 C 6.361491 6.725614 6.651300 6.757856 6.654761 31 C 9.921056 10.143147 10.031641 10.267973 10.314839 32 H 5.549840 6.189854 6.880891 6.528834 5.698542 33 H 5.545573 6.160084 6.052767 4.966782 3.954252 34 H 1.082066 2.112645 3.397468 3.864366 3.429991 35 H 3.310060 2.181811 1.088846 2.160829 3.327209 36 H 3.477407 4.388006 4.379928 3.705100 2.710811 37 H 5.575630 6.369095 7.183838 7.595122 7.135395 38 H 7.256244 7.881535 8.399078 8.758509 8.433517 39 H 9.224023 9.654206 9.927348 10.287634 10.140133 40 H 8.125876 8.278791 7.916307 7.971362 8.072870 41 H 5.769203 6.093244 5.863497 5.845328 5.763769 42 H 4.308854 5.251767 5.275961 4.278028 2.972387 43 H 4.678715 5.877284 6.294732 5.557878 4.223857 21 22 23 24 25 21 C 0.000000 22 C 1.477168 0.000000 23 C 3.889290 2.424035 0.000000 24 C 3.612365 2.217154 1.367484 0.000000 25 C 4.864500 3.588733 2.539542 1.475865 0.000000 26 C 6.093534 4.721086 3.028265 2.508283 1.400553 27 C 7.279156 5.973634 4.409428 3.779349 2.421738 28 C 7.451329 6.309424 5.209332 4.270331 2.794595 29 C 6.492167 5.521549 4.950392 3.765172 2.421861 30 C 5.132637 4.136871 3.768649 2.486320 1.400187 31 C 8.829485 7.727361 6.620396 5.705514 4.229793 32 H 6.294813 7.319567 9.050746 9.454529 10.879310 33 H 5.016586 6.468557 8.803426 8.615561 9.792165 34 H 2.956056 3.063949 4.300327 4.663614 5.987812 35 H 4.907536 5.300235 6.725479 6.263955 6.922205 36 H 1.085113 2.130051 4.479931 3.913660 4.952399 37 H 4.932113 3.483229 1.080184 2.211181 2.943051 38 H 6.287987 4.840293 2.736893 2.737904 2.162657 39 H 8.220107 6.865212 5.070725 4.653181 3.404501 40 H 6.953462 6.157563 5.890031 4.632843 3.404782 41 H 4.483960 3.743833 4.035355 2.678910 2.147637 42 H 2.756128 4.152178 6.484304 6.217215 7.370505 43 H 3.080755 4.118512 6.094211 6.158007 7.449252 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.408149 1.399894 0.000000 29 C 2.788151 2.425656 1.399162 0.000000 30 C 2.413304 2.788128 2.408027 1.385871 0.000000 31 C 3.719962 2.454026 1.435198 2.454367 3.720592 32 H 11.913875 13.228464 13.598042 12.711524 11.339477 33 H 11.062215 12.187045 12.182904 11.048573 9.800537 34 H 6.960493 8.219235 8.621456 7.868171 6.543099 35 H 8.103550 8.918774 8.705183 7.625355 6.659888 36 H 6.254416 7.324310 7.326790 6.257326 4.969809 37 H 2.921880 4.251834 5.282165 5.303225 4.304232 38 H 1.084384 2.131165 3.384859 3.872374 3.402170 39 H 2.146753 1.084034 2.157411 3.407629 3.872146 40 H 3.872327 3.407793 2.156717 1.084183 2.147500 41 H 3.392686 3.871419 3.392500 2.144685 1.083327 42 H 8.611434 9.733538 9.780970 8.713844 7.445946 43 H 8.516394 9.744517 10.029086 9.146984 7.829445 31 32 33 34 35 31 C 0.000000 32 H 15.005279 0.000000 33 H 13.471770 4.167012 0.000000 34 H 10.007916 5.503429 6.106183 0.000000 35 H 9.806248 7.898829 7.048778 4.191833 0.000000 36 H 8.644865 6.864369 4.876322 3.965566 5.159229 37 H 6.621746 9.748805 9.781428 5.005665 7.529855 38 H 4.583169 11.783581 11.267210 6.904428 8.550427 39 H 2.675509 14.046887 13.158765 9.024572 9.873518 40 H 2.676162 13.172854 11.235931 8.449975 7.712608 41 H 4.596305 10.703399 8.929695 6.106339 5.902867 42 H 11.089704 5.195036 2.574164 4.785201 6.266666 43 H 11.393831 4.817079 3.518843 4.756457 7.324292 36 37 38 39 40 36 H 0.000000 37 H 5.551978 0.000000 38 H 6.590910 2.278338 0.000000 39 H 8.313356 4.705354 2.454142 0.000000 40 H 6.589260 6.321157 4.956520 4.302842 0.000000 41 H 4.192858 4.776272 4.296174 4.955439 2.475838 42 H 2.489505 7.490074 8.822861 10.688154 8.993911 43 H 3.225161 6.970585 8.517633 10.595344 9.605483 41 42 43 41 H 0.000000 42 H 6.653428 0.000000 43 H 7.231144 1.776442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260247 0.0643870 0.0619736 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0529668643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0188129173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.003085 0.000034 -0.000166 Rot= 1.000000 -0.000011 0.000047 -0.000043 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1803 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2498 2287. Error on total polarization charges = 0.00992 SCF Done: E(RwB97XD) = -1754.31475036 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048125 -0.000133102 0.000092418 2 9 -0.000265996 -0.000178655 -0.000055447 3 9 -0.000250831 -0.000102840 0.000156960 4 8 -0.000088893 -0.000131603 -0.000436421 5 1 -0.000013601 0.000054289 0.000396347 6 7 0.000088354 0.000186423 -0.000627951 7 7 0.000003768 0.000058652 0.000147216 8 7 0.000192739 -0.000075372 -0.000517579 9 7 0.000024663 0.000148813 0.000173866 10 7 -0.000034504 0.000130061 0.000187652 11 6 -0.000011641 -0.000153506 0.000311206 12 6 -0.000232824 0.000008270 0.000556873 13 6 -0.000165212 0.000095909 0.000020219 14 6 0.000461376 0.000015924 0.000022743 15 6 -0.000182031 0.000012020 0.000373392 16 6 -0.000006360 0.000203731 -0.000030855 17 6 0.000358447 0.000050512 0.000008974 18 6 -0.000257334 0.000083639 0.000060409 19 6 0.000096846 0.000056597 -0.000137619 20 6 0.000300466 -0.000026190 -0.000103626 21 6 -0.000152446 -0.000029521 -0.000198037 22 6 0.000017237 -0.000060783 -0.000089244 23 6 -0.000045380 0.000044389 -0.000045194 24 6 0.000061509 -0.000050132 -0.000011957 25 6 -0.000000498 0.000138685 -0.000020582 26 6 0.000030627 -0.000171458 -0.000106372 27 6 -0.000109644 0.000044054 0.000298421 28 6 0.000051496 -0.000087215 -0.000142735 29 6 -0.000016806 0.000305389 0.000165642 30 6 0.000016605 -0.000200705 -0.000095301 31 6 0.000018008 -0.000186021 -0.000205671 32 1 0.000009128 0.000022752 0.000042011 33 1 0.000023039 -0.000081302 0.000038220 34 1 0.000011492 0.000012019 -0.000017421 35 1 0.000074074 -0.000028451 0.000017845 36 1 -0.000006484 -0.000008843 -0.000084477 37 1 0.000052924 0.000002123 -0.000084239 38 1 -0.000012314 0.000086251 0.000040146 39 1 0.000031438 0.000003580 -0.000080574 40 1 0.000006836 -0.000076268 -0.000051553 41 1 -0.000027279 0.000028226 0.000039869 42 1 0.000056605 -0.000078351 0.000002903 43 1 -0.000059472 0.000068013 -0.000010477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627951 RMS 0.000162136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395575 RMS 0.000079373 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -5.41D-06 DEPred=-4.42D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8168D-02 Trust test= 1.22D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00646 0.01048 0.01090 0.01121 Eigenvalues --- 0.01450 0.01525 0.01618 0.01646 0.01695 Eigenvalues --- 0.01787 0.01815 0.01836 0.01940 0.02064 Eigenvalues --- 0.02099 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02292 0.02374 0.02389 0.02472 0.02481 Eigenvalues --- 0.02526 0.02569 0.02620 0.02815 0.02928 Eigenvalues --- 0.03685 0.04635 0.05229 0.05696 0.06413 Eigenvalues --- 0.06734 0.09152 0.09360 0.10834 0.12571 Eigenvalues --- 0.12767 0.15839 0.15941 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16045 0.16074 Eigenvalues --- 0.16624 0.17634 0.17994 0.20431 0.20888 Eigenvalues --- 0.22018 0.22793 0.23001 0.23192 0.23336 Eigenvalues --- 0.23844 0.24147 0.24296 0.24345 0.24635 Eigenvalues --- 0.24917 0.24998 0.25000 0.25592 0.25928 Eigenvalues --- 0.29182 0.30073 0.30490 0.30993 0.32457 Eigenvalues --- 0.33053 0.33467 0.34235 0.34510 0.35005 Eigenvalues --- 0.35020 0.35163 0.35213 0.35316 0.35386 Eigenvalues --- 0.35427 0.35438 0.35561 0.35658 0.35722 Eigenvalues --- 0.35919 0.35965 0.36389 0.38589 0.40310 Eigenvalues --- 0.41936 0.42549 0.43188 0.45835 0.46372 Eigenvalues --- 0.46783 0.47924 0.48281 0.49243 0.49321 Eigenvalues --- 0.50303 0.51183 0.52095 0.53216 0.54288 Eigenvalues --- 0.55186 0.56782 0.57648 0.59386 0.61974 Eigenvalues --- 0.63442 0.72841 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.85214171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30918 0.12651 -0.17192 -0.20272 -0.10397 RFO-DIIS coefs: -0.13920 0.18660 0.02778 -0.00319 -0.02908 Iteration 1 RMS(Cart)= 0.00463329 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29219 0.00007 0.00027 0.00005 0.00033 3.29251 R2 3.23972 -0.00010 0.00005 -0.00022 -0.00017 3.23955 R3 2.53742 0.00031 -0.00087 0.00067 -0.00020 2.53722 R4 2.55208 -0.00030 0.00124 -0.00072 0.00052 2.55260 R5 1.84898 -0.00040 0.00003 -0.00043 -0.00040 1.84859 R6 2.59928 0.00011 -0.00009 0.00010 0.00001 2.59930 R7 2.56005 0.00025 0.00004 0.00029 0.00032 2.56037 R8 2.49958 0.00036 -0.00050 0.00060 0.00010 2.49968 R9 2.56016 -0.00024 0.00068 -0.00056 0.00012 2.56028 R10 2.49633 -0.00008 -0.00014 -0.00003 -0.00016 2.49616 R11 2.53316 -0.00028 0.00048 -0.00051 -0.00003 2.53313 R12 2.74580 0.00005 -0.00026 0.00018 -0.00008 2.74572 R13 2.45951 0.00019 -0.00026 0.00028 0.00002 2.45954 R14 2.60222 0.00002 0.00049 -0.00021 0.00028 2.60250 R15 2.19184 0.00023 0.00001 0.00011 0.00011 2.19195 R16 2.04146 -0.00005 -0.00003 -0.00005 -0.00008 2.04137 R17 2.04026 -0.00005 -0.00006 -0.00005 -0.00011 2.04015 R18 2.86859 -0.00007 0.00058 -0.00028 0.00030 2.86888 R19 2.05282 -0.00005 -0.00018 -0.00009 -0.00027 2.05255 R20 2.06534 -0.00009 -0.00030 -0.00001 -0.00031 2.06504 R21 2.97493 0.00010 0.00074 0.00091 0.00164 2.97657 R22 2.77350 -0.00002 -0.00064 0.00005 -0.00059 2.77291 R23 2.79208 -0.00010 -0.00104 -0.00012 -0.00116 2.79091 R24 2.77340 -0.00006 -0.00038 -0.00008 -0.00046 2.77295 R25 3.00020 -0.00011 0.00035 -0.00045 -0.00010 3.00011 R26 2.54530 -0.00009 0.00059 -0.00028 0.00032 2.54561 R27 2.04481 -0.00002 -0.00003 -0.00001 -0.00004 2.04477 R28 2.73422 0.00006 -0.00068 0.00002 -0.00065 2.73357 R29 2.55644 0.00015 0.00064 0.00022 0.00087 2.55731 R30 2.05762 -0.00007 0.00019 -0.00016 0.00003 2.05765 R31 2.52931 0.00009 -0.00007 0.00035 0.00028 2.52959 R32 2.79144 0.00005 0.00015 0.00002 0.00018 2.79162 R33 2.05057 -0.00004 -0.00010 -0.00002 -0.00012 2.05045 R34 2.58417 0.00003 -0.00006 0.00006 -0.00000 2.58417 R35 2.04125 -0.00007 -0.00001 -0.00011 -0.00012 2.04113 R36 2.78898 0.00005 -0.00011 0.00013 0.00003 2.78901 R37 2.64666 0.00008 0.00011 0.00004 0.00015 2.64681 R38 2.64597 -0.00005 0.00063 -0.00036 0.00027 2.64624 R39 2.61788 0.00012 -0.00041 0.00035 -0.00006 2.61782 R40 2.04919 -0.00009 -0.00006 -0.00013 -0.00019 2.04900 R41 2.64542 -0.00004 0.00041 -0.00023 0.00018 2.64559 R42 2.04853 -0.00007 0.00001 -0.00013 -0.00012 2.04841 R43 2.64403 0.00003 0.00023 -0.00007 0.00016 2.64420 R44 2.71213 -0.00003 -0.00039 0.00012 -0.00027 2.71186 R45 2.61892 0.00010 -0.00053 0.00036 -0.00017 2.61875 R46 2.04881 -0.00008 0.00009 -0.00018 -0.00009 2.04872 R47 2.04719 -0.00002 -0.00015 0.00003 -0.00012 2.04707 A1 1.55435 -0.00002 0.00051 -0.00036 0.00015 1.55449 A2 1.86451 0.00002 -0.00021 0.00042 0.00021 1.86472 A3 1.79509 -0.00033 0.00115 -0.00101 0.00014 1.79523 A4 1.79412 -0.00006 0.00052 -0.00038 0.00013 1.79425 A5 1.90984 0.00019 -0.00025 0.00032 0.00007 1.90991 A6 2.09673 -0.00016 -0.00058 0.00004 -0.00054 2.09619 A7 2.27647 -0.00003 0.00086 -0.00038 0.00048 2.27695 A8 1.94960 -0.00008 0.00012 -0.00022 -0.00009 1.94951 A9 1.99971 0.00014 -0.00089 0.00069 -0.00020 1.99951 A10 2.15934 -0.00006 0.00064 -0.00038 0.00026 2.15959 A11 2.12414 -0.00008 0.00025 -0.00031 -0.00006 2.12408 A12 1.92599 0.00005 -0.00053 0.00039 -0.00014 1.92585 A13 2.21266 0.00002 0.00052 -0.00007 0.00045 2.21311 A14 2.14453 -0.00008 0.00000 -0.00031 -0.00031 2.14422 A15 1.92436 -0.00003 -0.00077 0.00033 -0.00044 1.92392 A16 1.88920 0.00003 0.00060 -0.00010 0.00051 1.88971 A17 1.90625 -0.00000 0.00037 -0.00021 0.00015 1.90640 A18 1.96147 0.00003 0.00064 -0.00001 0.00063 1.96209 A19 1.87602 0.00001 -0.00112 0.00034 -0.00078 1.87524 A20 1.90603 -0.00003 0.00029 -0.00036 -0.00008 1.90595 A21 1.97560 0.00001 -0.00068 0.00034 -0.00035 1.97525 A22 2.00542 0.00000 -0.00091 0.00016 -0.00075 2.00467 A23 2.00853 -0.00003 0.00050 -0.00020 0.00030 2.00883 A24 2.11368 -0.00002 0.00068 -0.00038 0.00030 2.11398 A25 2.11063 0.00006 0.00075 0.00013 0.00089 2.11152 A26 2.02656 0.00010 -0.00114 0.00007 -0.00107 2.02549 A27 2.16779 -0.00009 -0.00111 0.00001 -0.00109 2.16670 A28 1.95257 -0.00005 0.00102 -0.00029 0.00072 1.95329 A29 2.07278 0.00005 0.00024 0.00051 0.00074 2.07352 A30 2.09221 0.00002 0.00069 -0.00004 0.00064 2.09285 A31 2.09717 0.00010 0.00032 0.00010 0.00042 2.09760 A32 2.08321 -0.00005 -0.00000 -0.00005 -0.00006 2.08315 A33 2.10265 -0.00005 -0.00033 -0.00004 -0.00036 2.10229 A34 2.10851 -0.00012 0.00048 -0.00059 -0.00011 2.10840 A35 2.07466 0.00010 0.00020 0.00017 0.00037 2.07503 A36 2.08404 0.00002 -0.00070 0.00032 -0.00037 2.08367 A37 2.04268 -0.00010 0.00124 -0.00017 0.00107 2.04375 A38 2.06020 0.00008 -0.00071 0.00026 -0.00046 2.05975 A39 2.16671 0.00002 -0.00020 -0.00021 -0.00041 2.16630 A40 2.11845 -0.00003 -0.00125 -0.00026 -0.00151 2.11694 A41 2.05970 -0.00009 -0.00108 0.00006 -0.00102 2.05868 A42 2.11170 0.00004 -0.00022 -0.00030 -0.00051 2.11118 A43 2.10727 0.00005 0.00142 0.00028 0.00169 2.10896 A44 2.19268 0.00006 -0.00043 0.00038 -0.00005 2.19263 A45 2.02822 -0.00011 -0.00026 -0.00021 -0.00048 2.02774 A46 2.12810 0.00001 -0.00053 0.00015 -0.00037 2.12773 A47 1.92776 -0.00008 0.00031 -0.00068 -0.00036 1.92740 A48 1.94695 0.00004 0.00049 -0.00006 0.00043 1.94738 A49 1.99223 0.00001 -0.00043 0.00031 -0.00012 1.99211 A50 2.19518 0.00001 -0.00036 0.00010 -0.00025 2.19493 A51 2.09565 -0.00002 0.00077 -0.00039 0.00037 2.09602 A52 1.93151 0.00008 -0.00054 0.00044 -0.00010 1.93141 A53 2.10303 -0.00011 0.00094 -0.00076 0.00018 2.10322 A54 2.24858 0.00003 -0.00040 0.00032 -0.00008 2.24849 A55 1.99706 0.00001 0.00032 -0.00016 0.00016 1.99722 A56 2.07822 0.00000 0.00014 -0.00004 0.00010 2.07832 A57 2.20788 -0.00001 -0.00046 0.00020 -0.00026 2.20761 A58 2.11823 -0.00001 -0.00039 0.00017 -0.00022 2.11801 A59 2.08787 0.00001 0.00008 -0.00002 0.00007 2.08794 A60 2.07709 -0.00000 0.00031 -0.00016 0.00015 2.07724 A61 2.10752 -0.00000 -0.00015 0.00006 -0.00009 2.10742 A62 2.10236 0.00004 0.00007 0.00009 0.00016 2.10252 A63 2.07324 -0.00003 0.00009 -0.00015 -0.00006 2.07318 A64 2.08876 -0.00005 -0.00012 -0.00007 -0.00019 2.08857 A65 2.09923 -0.00002 -0.00003 -0.00009 -0.00012 2.09911 A66 2.09518 0.00008 0.00014 0.00016 0.00030 2.09548 A67 2.09669 0.00010 0.00026 0.00013 0.00038 2.09707 A68 2.09256 -0.00006 -0.00021 -0.00000 -0.00021 2.09235 A69 2.09393 -0.00004 -0.00005 -0.00012 -0.00017 2.09376 A70 2.08882 -0.00009 -0.00008 -0.00020 -0.00029 2.08853 A71 2.09492 0.00009 0.00005 0.00024 0.00029 2.09521 A72 2.09945 0.00000 0.00003 -0.00003 -0.00000 2.09944 A73 2.10747 0.00005 -0.00022 0.00024 0.00003 2.10749 A74 2.07975 0.00002 0.00012 0.00004 0.00016 2.07991 A75 2.09597 -0.00008 0.00009 -0.00028 -0.00019 2.09578 A76 3.14028 0.00011 0.00008 0.00031 0.00039 3.14067 A77 3.14094 0.00003 -0.00014 0.00085 0.00071 3.14165 D1 0.00591 0.00003 0.00071 -0.00029 0.00043 0.00634 D2 3.13051 0.00003 -0.00037 0.00055 0.00019 3.13069 D3 -0.00697 -0.00003 -0.00075 0.00035 -0.00040 -0.00737 D4 3.12298 -0.00001 -0.00040 0.00005 -0.00035 3.12263 D5 -0.86152 0.00007 0.00164 0.00092 0.00256 -0.85896 D6 1.66814 0.00006 0.00060 0.00095 0.00155 1.66970 D7 2.89306 -0.00002 0.00057 0.00048 0.00105 2.89411 D8 -0.00782 0.00002 0.00009 0.00012 0.00021 -0.00761 D9 3.13481 -0.00001 0.00006 -0.00016 -0.00010 3.13471 D10 0.00603 -0.00000 -0.00014 0.00005 -0.00008 0.00594 D11 -3.13124 -0.00004 -0.00015 -0.00057 -0.00073 -3.13197 D12 -0.00208 0.00003 -0.00008 0.00026 0.00017 -0.00191 D13 3.12297 0.00001 0.00137 -0.00091 0.00045 3.12342 D14 0.00625 -0.00003 -0.00001 -0.00024 -0.00024 0.00601 D15 -3.13636 -0.00000 0.00002 0.00004 0.00006 -3.13630 D16 -0.00266 -0.00002 0.00015 -0.00021 -0.00006 -0.00272 D17 3.13481 0.00002 0.00017 0.00039 0.00056 3.13537 D18 -3.12546 0.00001 -0.00148 0.00112 -0.00036 -3.12582 D19 0.01201 0.00005 -0.00146 0.00172 0.00026 0.01227 D20 -0.82565 -0.00000 -0.00431 0.00004 -0.00427 -0.82992 D21 -2.97768 -0.00004 -0.00501 -0.00010 -0.00511 -2.98278 D22 1.23205 -0.00002 -0.00591 0.00052 -0.00539 1.22666 D23 2.29545 -0.00003 -0.00253 -0.00141 -0.00394 2.29152 D24 0.14343 -0.00007 -0.00323 -0.00154 -0.00477 0.13865 D25 -1.93003 -0.00004 -0.00413 -0.00092 -0.00506 -1.93509 D26 -0.00308 -0.00002 -0.00046 0.00013 -0.00032 -0.00340 D27 -3.12874 -0.00002 0.00056 -0.00066 -0.00009 -3.12883 D28 -0.00254 0.00000 -0.00014 0.00015 0.00000 -0.00253 D29 -3.13579 0.00002 -0.00047 0.00074 0.00028 -3.13551 D30 1.17935 -0.00005 0.00138 -0.00030 0.00109 1.18044 D31 -1.30803 -0.00005 0.00316 -0.00056 0.00260 -1.30543 D32 -2.61510 0.00001 0.00238 0.00005 0.00244 -2.61266 D33 -2.99449 -0.00002 0.00205 -0.00020 0.00185 -2.99265 D34 0.80131 -0.00002 0.00382 -0.00046 0.00336 0.80467 D35 -0.50576 0.00004 0.00304 0.00015 0.00320 -0.50256 D36 -0.89687 -0.00003 0.00205 -0.00043 0.00162 -0.89526 D37 2.89893 -0.00003 0.00382 -0.00069 0.00313 2.90206 D38 1.59186 0.00002 0.00304 -0.00008 0.00297 1.59483 D39 -0.02675 -0.00006 0.00016 -0.00101 -0.00085 -0.02760 D40 -2.58550 0.00001 0.00226 -0.00052 0.00173 -2.58377 D41 2.45032 -0.00006 -0.00156 -0.00068 -0.00224 2.44808 D42 -0.10843 0.00001 0.00054 -0.00020 0.00034 -0.10809 D43 0.07660 0.00004 0.00088 0.00021 0.00110 0.07770 D44 2.67598 0.00002 0.00060 0.00040 0.00100 2.67698 D45 -2.40071 -0.00003 0.00028 -0.00033 -0.00006 -2.40077 D46 0.19866 -0.00005 -0.00001 -0.00014 -0.00015 0.19851 D47 -2.89109 0.00006 0.00680 0.00034 0.00714 -2.88395 D48 0.26967 0.00004 0.00709 -0.00042 0.00668 0.27635 D49 -0.26218 -0.00002 0.00436 -0.00000 0.00436 -0.25782 D50 2.89858 -0.00004 0.00466 -0.00076 0.00390 2.90248 D51 2.29250 0.00002 0.00765 0.00025 0.00790 2.30040 D52 -0.82993 -0.00000 0.00795 -0.00051 0.00744 -0.82249 D53 0.04258 -0.00003 -0.00984 -0.00045 -0.01029 0.03228 D54 3.08319 -0.00002 -0.00858 0.00005 -0.00854 3.07465 D55 -2.53739 -0.00001 -0.00724 -0.00008 -0.00732 -2.54471 D56 0.50322 -0.00000 -0.00599 0.00042 -0.00557 0.49765 D57 1.19844 -0.00006 -0.01041 -0.00054 -0.01095 1.18749 D58 -2.04413 -0.00005 -0.00915 -0.00004 -0.00920 -2.05334 D59 -0.22866 0.00000 -0.00154 -0.00084 -0.00238 -0.23105 D60 -2.56701 0.00002 -0.00215 -0.00008 -0.00223 -2.56924 D61 2.27854 0.00002 0.00211 -0.00063 0.00148 2.28002 D62 -0.05981 0.00004 0.00151 0.00013 0.00164 -0.05817 D63 3.13070 -0.00001 -0.00161 0.00053 -0.00107 3.12963 D64 -0.20408 -0.00000 -0.00165 -0.00003 -0.00167 -0.20576 D65 -0.03027 0.00001 -0.00191 0.00130 -0.00060 -0.03088 D66 2.91813 0.00002 -0.00194 0.00074 -0.00120 2.91692 D67 -2.84691 -0.00001 0.00055 -0.00097 -0.00041 -2.84732 D68 0.46364 0.00000 -0.00140 -0.00022 -0.00162 0.46202 D69 0.48411 0.00001 0.00055 -0.00033 0.00023 0.48434 D70 -2.48852 0.00002 -0.00140 0.00041 -0.00098 -2.48950 D71 -0.24944 -0.00003 -0.00251 0.00078 -0.00173 -0.25117 D72 2.71185 -0.00004 -0.00047 0.00003 -0.00043 2.71142 D73 2.78400 0.00003 0.00659 -0.00027 0.00631 2.79030 D74 -0.25359 0.00003 0.00534 -0.00081 0.00453 -0.24906 D75 -0.04807 -0.00006 0.00222 -0.00042 0.00180 -0.04627 D76 3.07560 -0.00006 0.00107 0.00047 0.00154 3.07714 D77 1.28391 0.00006 0.00215 0.00046 0.00261 1.28652 D78 -1.87561 0.00006 0.00100 0.00135 0.00235 -1.87326 D79 -2.66862 -0.00000 0.00268 -0.00055 0.00213 -2.66649 D80 0.45505 -0.00000 0.00153 0.00033 0.00187 0.45692 D81 0.00694 0.00002 0.00068 -0.00036 0.00032 0.00726 D82 3.13947 -0.00000 0.00103 -0.00101 0.00002 3.13949 D83 -3.12178 -0.00000 0.00027 -0.00002 0.00025 -3.12152 D84 0.01075 -0.00002 0.00063 -0.00067 -0.00004 0.01071 D85 -2.95387 -0.00000 0.00077 -0.00004 0.00073 -2.95314 D86 0.18819 -0.00000 0.00085 -0.00005 0.00080 0.18898 D87 0.19717 0.00001 0.00041 0.00063 0.00104 0.19821 D88 -2.94396 0.00001 0.00048 0.00063 0.00111 -2.94285 D89 -3.13216 -0.00000 0.00012 -0.00002 0.00009 -3.13207 D90 0.02185 -0.00000 0.00017 -0.00015 0.00001 0.02186 D91 0.00898 -0.00000 0.00005 -0.00002 0.00003 0.00900 D92 -3.12020 -0.00001 0.00010 -0.00015 -0.00005 -3.12026 D93 3.13413 -0.00000 -0.00008 0.00001 -0.00007 3.13406 D94 -0.00657 0.00001 -0.00024 0.00027 0.00004 -0.00654 D95 -0.00701 0.00000 -0.00001 0.00000 -0.00001 -0.00702 D96 3.13547 0.00001 -0.00017 0.00027 0.00010 3.13557 D97 -0.00476 -0.00000 -0.00000 -0.00002 -0.00002 -0.00478 D98 -3.14014 -0.00000 -0.00002 -0.00002 -0.00004 -3.14019 D99 3.12463 0.00000 -0.00005 0.00011 0.00006 3.12469 D100 -0.01076 0.00000 -0.00007 0.00011 0.00004 -0.01072 D101 -0.00153 0.00000 -0.00008 0.00007 -0.00000 -0.00153 D102 -3.13995 0.00000 -0.00019 0.00011 -0.00008 -3.14003 D103 3.13388 0.00000 -0.00006 0.00007 0.00002 3.13389 D104 -0.00455 0.00000 -0.00017 0.00011 -0.00006 -0.00461 D105 0.00346 -0.00000 0.00011 -0.00009 0.00002 0.00348 D106 -3.13991 -0.00000 0.00003 -0.00007 -0.00004 -3.13995 D107 -3.14131 -0.00000 0.00022 -0.00012 0.00010 -3.14121 D108 -0.00149 -0.00000 0.00014 -0.00010 0.00004 -0.00145 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14157 -0.00001 0.00009 -0.00022 -0.00013 3.14144 D111 -3.13894 0.00000 0.00002 0.00003 0.00005 -3.13890 D112 0.00175 -0.00001 0.00018 -0.00024 -0.00007 0.00169 Item Value Threshold Converged? Maximum Force 0.000396 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.032006 0.000006 NO RMS Displacement 0.004632 0.000004 NO Predicted change in Energy=-3.202860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732587 5.239919 7.314578 2 9 0 -1.088069 8.018448 3.907400 3 9 0 3.936563 9.704362 4.048477 4 8 0 3.115089 5.631286 4.848993 5 1 0 3.276274 5.420580 3.907422 6 7 0 5.222269 7.482700 0.926582 7 7 0 4.337353 6.059277 2.429674 8 7 0 4.956881 7.086116 3.060062 9 7 0 2.066464 7.505779 8.471667 10 7 0 -0.546321 9.412166 15.369769 11 6 0 4.520920 6.345857 1.153358 12 6 0 5.474360 7.921796 2.148620 13 6 0 4.960884 7.154210 4.511431 14 6 0 3.562395 6.916061 5.052064 15 6 0 2.450877 8.027677 4.952655 16 6 0 1.090745 7.557122 4.621269 17 6 0 0.148444 8.434343 4.224815 18 6 0 0.392990 9.852649 4.370041 19 6 0 1.682475 10.262117 4.339897 20 6 0 2.691456 9.391958 4.468854 21 6 0 3.121238 7.537827 6.305836 22 6 0 2.339762 6.872145 7.368127 23 6 0 1.070957 5.464512 8.880021 24 6 0 1.346762 6.720680 9.344759 25 6 0 0.941951 7.282802 10.647972 26 6 0 0.409691 6.471374 11.657950 27 6 0 0.023384 7.014099 12.872549 28 6 0 0.171586 8.388169 13.096007 29 6 0 0.708944 9.208631 12.098016 30 6 0 1.089704 8.654802 10.886121 31 6 0 -0.225288 8.954993 14.353221 32 1 0 4.135647 5.711907 0.368112 33 1 0 6.011885 8.819284 2.415303 34 1 0 0.855305 6.505350 4.717013 35 1 0 -0.443618 10.489545 4.653004 36 1 0 3.766867 8.310526 6.710109 37 1 0 0.514177 4.672392 9.358771 38 1 0 0.303353 5.403067 11.506012 39 1 0 -0.386428 6.378732 13.649309 40 1 0 0.824353 10.272232 12.273473 41 1 0 1.506334 9.283757 10.108758 42 1 0 5.359861 8.120567 4.805918 43 1 0 5.603938 6.364181 4.907008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.223522 0.000000 3 F 5.954509 5.301804 0.000000 4 O 2.853697 4.924598 4.231500 0.000000 5 H 3.744905 5.079016 4.336665 0.978230 0.000000 6 N 7.616721 6.999476 4.041664 4.822163 4.113958 7 N 5.596288 5.954597 4.008465 2.744123 1.928098 8 N 5.648488 6.174839 2.978795 2.951102 2.513259 9 N 2.566018 5.571933 5.281633 4.211544 5.161785 10 N 9.353457 11.559491 12.180036 11.763829 12.725186 11 C 6.852630 6.468621 4.472442 4.018046 3.160721 12 C 6.919570 6.794712 3.025196 4.254952 3.765774 13 C 4.684447 6.140161 2.786904 2.416652 2.491628 14 C 3.358067 4.914501 2.986940 1.375488 1.904871 15 C 3.723737 3.690091 2.415796 2.488899 2.927584 16 C 3.610444 2.338730 3.610734 2.803332 3.138618 17 C 4.718103 1.342641 3.999236 4.128888 4.355092 18 C 5.634013 2.402471 3.561221 5.045703 5.307596 19 C 5.837269 3.591242 2.340284 4.874029 5.115438 20 C 5.124159 4.060366 1.350779 3.803502 4.053278 21 C 2.868152 4.868445 3.233310 2.399443 3.202992 22 C 1.742323 5.004064 4.646644 2.913228 3.867890 23 C 1.714295 5.992573 7.037886 4.522772 5.439861 24 C 2.542273 6.097333 6.607574 4.952340 5.914212 25 C 3.988733 7.077956 7.641007 6.409227 7.372377 26 C 4.704404 8.044113 8.988611 7.374742 8.330195 27 C 6.079484 9.089440 10.020715 8.709090 9.669234 28 C 6.765583 9.281913 9.887629 9.180296 10.142768 29 C 6.299191 8.469473 8.686677 8.434172 9.382235 30 C 4.983035 7.338268 7.480612 7.049166 7.996468 31 C 8.196191 10.523150 11.138686 10.608275 11.570122 32 H 7.365518 6.718176 5.433637 4.596339 3.653780 33 H 7.424765 7.299111 2.785243 4.947485 4.610984 34 H 3.019650 2.592612 4.491633 2.426526 2.773671 35 H 6.275222 2.660369 4.490873 6.025403 6.331499 36 H 3.732600 5.613455 3.009296 3.326694 4.055555 37 H 2.446494 6.593991 8.076674 5.293610 6.156798 38 H 4.431416 8.155683 9.344313 7.230065 8.159481 39 H 6.776130 9.903825 11.041922 9.500782 10.451689 40 H 7.123181 8.872884 8.812429 9.050346 9.977036 41 H 4.920493 6.840231 6.542930 6.602557 7.517539 42 H 5.267696 6.511033 2.260067 3.352220 3.526834 43 H 4.695499 6.965541 3.830669 2.595163 2.703253 6 7 8 9 10 6 N 0.000000 7 N 2.251332 0.000000 8 N 2.186195 1.354844 0.000000 9 N 8.178505 6.614755 6.149479 0.000000 10 N 15.671793 14.231591 13.683004 7.618711 0.000000 11 C 1.354891 1.320912 2.091308 7.805602 15.400828 12 C 1.322775 2.200171 1.340475 7.194980 14.603717 13 C 3.609345 2.433389 1.452971 4.917798 12.382696 14 C 4.482841 2.865583 2.437536 3.778790 11.382755 15 C 4.918016 3.714677 3.278491 3.578211 10.927774 16 C 5.543080 4.193697 4.195976 3.972433 11.029570 17 C 6.125983 5.139108 5.127907 4.751503 11.209318 18 C 6.387174 5.806263 5.495348 5.013148 11.048544 19 C 5.648541 5.325523 4.737794 4.981603 11.284857 20 C 4.753732 4.239574 3.526152 4.468870 11.371612 21 C 5.775270 4.323155 3.756151 2.409232 9.955853 22 C 7.083440 5.388826 5.045247 1.301531 8.877355 23 C 9.195850 7.254657 7.183447 2.307500 7.766362 24 C 9.298706 7.563034 7.256991 1.377186 6.865027 25 C 10.623865 8.975867 8.586892 2.459787 5.389295 26 C 11.804489 10.037800 9.745692 3.737284 4.831129 27 C 13.036645 11.339120 10.983144 4.876852 3.508760 28 C 13.206974 11.685375 11.194399 5.074810 2.594986 29 C 12.171683 10.796324 10.209537 4.230009 3.510197 30 C 10.846397 9.423134 8.869218 2.846735 4.832523 31 C 14.564277 13.090983 12.565151 6.476498 1.159930 32 H 2.151358 2.100331 3.132007 8.553776 16.145043 33 H 2.150869 3.228297 2.128995 7.346508 14.532025 34 H 5.864550 4.189935 4.461580 4.070036 11.130828 35 H 7.418194 6.886810 6.579223 5.457614 10.771273 36 H 6.021019 4.869877 4.029659 2.577222 9.736884 37 H 10.058119 8.034457 8.076968 3.350318 7.728015 38 H 11.850947 9.954078 9.788873 4.091113 5.632356 39 H 13.947903 12.177699 11.882066 5.839083 3.491027 40 H 12.484995 11.269008 10.588487 4.863110 3.493638 41 H 10.067986 8.796606 8.149847 2.480931 5.648726 42 H 3.933834 3.307713 2.068935 4.966099 12.171531 43 H 4.152174 2.798998 2.085925 5.150122 12.513402 11 12 13 14 15 11 C 0.000000 12 C 2.093605 0.000000 13 C 3.481905 2.536872 0.000000 14 C 4.055098 3.618992 1.518147 0.000000 15 C 4.642010 4.124957 2.694023 1.575134 0.000000 16 C 5.025900 5.046093 3.892605 2.589516 1.476887 17 C 5.737088 5.739222 4.988032 3.826824 2.448739 18 C 6.299559 5.872241 5.307279 4.374223 2.811558 19 C 5.792055 4.965600 4.520672 3.903508 2.441031 20 C 4.859854 3.910168 3.187417 2.688631 1.467380 21 C 5.470643 4.792395 2.598335 1.467363 1.587588 22 C 6.607404 6.178246 3.887230 2.619333 2.679945 23 C 8.507663 8.410705 6.088611 4.792442 4.888578 24 C 8.792885 8.382372 6.050693 4.834711 4.713586 25 C 10.189926 9.653498 7.336586 6.189944 5.938714 26 C 11.281153 10.871152 8.500139 7.333145 7.179798 27 C 12.570354 12.063983 9.711170 8.584531 8.345344 28 C 12.873019 12.173010 9.907319 8.852666 8.464000 29 C 11.937847 11.106557 8.936213 7.939994 7.448837 30 C 10.575025 9.803388 7.607527 6.570665 6.119811 31 C 14.267813 13.509469 11.269429 10.247697 9.817964 32 H 1.080249 3.137829 4.464117 4.870114 5.405486 33 H 3.151718 1.079600 2.875905 4.071212 4.443599 34 H 5.114861 5.471620 4.161617 2.758492 2.217849 35 H 7.352843 6.920096 6.352412 5.383045 3.811650 36 H 5.941886 4.886084 2.756252 2.176110 2.213702 37 H 9.283495 9.335326 7.030599 5.733533 5.867078 38 H 11.218475 10.983810 8.583895 7.386741 7.378816 39 H 13.425049 12.999836 10.615834 9.475998 9.295220 40 H 12.358722 11.386824 9.331787 8.420778 7.828026 41 H 9.895362 8.997998 6.913679 5.950086 5.390296 42 H 4.146639 2.667180 1.086163 2.177684 2.914164 43 H 3.906809 3.170435 1.092770 2.119790 3.565263 16 17 18 19 20 16 C 0.000000 17 C 1.347080 0.000000 18 C 2.412348 1.446542 0.000000 19 C 2.783219 2.388985 1.353271 0.000000 20 C 2.439698 2.728277 2.346262 1.338600 0.000000 21 C 2.638378 3.737900 4.068051 3.654683 2.645187 22 C 3.094263 4.137964 4.654228 4.592832 3.857322 23 C 4.745142 5.598381 6.328926 6.633527 6.124479 24 C 4.803804 5.530501 5.955395 6.140287 5.719998 25 C 6.034777 6.573632 6.805725 7.015447 6.759497 26 C 7.152452 7.692399 8.034110 8.339281 8.088224 27 C 8.337730 8.764475 8.971433 9.279458 9.132081 28 C 8.564850 8.871342 8.850774 9.080964 9.043512 29 C 7.666485 7.931013 7.761197 7.889613 7.884674 30 C 6.360288 6.731090 6.661797 6.766674 6.655098 31 C 9.919520 10.148663 10.042507 10.276906 10.314992 32 H 5.546674 6.179289 6.867944 6.519014 5.696011 33 H 5.538678 6.148370 6.038279 4.952739 3.945918 34 H 1.082046 2.112564 3.396842 3.865194 3.430093 35 H 3.309740 2.181223 1.088860 2.161025 3.326755 36 H 3.477426 4.391469 4.386012 3.710970 2.710945 37 H 5.576560 6.375229 7.192856 7.602568 7.136255 38 H 7.256695 7.888502 8.410047 8.767300 8.434209 39 H 9.223673 9.660886 9.938833 10.296902 10.140693 40 H 8.123978 8.283453 7.926308 7.979856 8.072982 41 H 5.767713 6.098045 5.873333 5.853885 5.764091 42 H 4.310094 5.253094 5.278248 4.280955 2.974967 43 H 4.676929 5.874808 6.293784 5.558182 4.223974 21 22 23 24 25 21 C 0.000000 22 C 1.477261 0.000000 23 C 3.889565 2.424277 0.000000 24 C 3.612693 2.217220 1.367483 0.000000 25 C 4.865026 3.588857 2.539385 1.475878 0.000000 26 C 6.093845 4.721056 3.027860 2.508208 1.400633 27 C 7.279609 5.973643 4.408958 3.779249 2.421716 28 C 7.451842 6.309351 5.208759 4.270060 2.794310 29 C 6.493081 5.521828 4.950250 3.765254 2.421929 30 C 5.133593 4.137244 3.768652 2.486504 1.400332 31 C 8.829950 7.727178 6.619640 5.705102 4.229366 32 H 6.294408 7.319260 9.050199 9.453872 10.878553 33 H 5.013403 6.465779 8.801127 8.613064 9.789885 34 H 2.953781 3.060483 4.296567 4.658748 5.982325 35 H 4.914538 5.310807 6.738884 6.278723 6.938489 36 H 1.085051 2.130389 4.480652 3.914831 4.954103 37 H 4.932332 3.483437 1.080120 2.211081 2.942664 38 H 6.288045 4.840170 2.736571 2.737850 2.162740 39 H 8.220330 6.865043 5.070097 4.652959 3.404403 40 H 6.954520 6.157879 5.889865 4.632904 3.404817 41 H 4.485355 3.744533 4.035589 2.679276 2.147812 42 H 2.756949 4.152646 6.484415 6.218177 7.372203 43 H 3.081876 4.119463 6.094435 6.159892 7.452292 26 27 28 29 30 26 C 0.000000 27 C 1.385292 0.000000 28 C 2.408070 1.399987 0.000000 29 C 2.788510 2.426080 1.399249 0.000000 30 C 2.413607 2.788340 2.407827 1.385783 0.000000 31 C 3.719684 2.453833 1.435056 2.454195 3.720229 32 H 11.913017 13.227522 13.596891 12.710626 11.338734 33 H 11.060008 12.185024 12.180820 11.046615 9.798452 34 H 6.955310 8.213628 8.615104 7.861829 6.537047 35 H 8.120536 8.936315 8.722301 7.641815 6.676009 36 H 6.255737 7.325984 7.328831 6.259954 4.972404 37 H 2.921212 4.251013 5.281221 5.302723 4.303908 38 H 1.084284 2.131016 3.384712 3.872634 3.402410 39 H 2.146602 1.083972 2.157628 3.408032 3.872295 40 H 3.872640 3.408207 2.156933 1.084136 2.147380 41 H 3.392951 3.871566 3.392238 2.144440 1.083262 42 H 8.612454 9.735132 9.783424 8.717202 7.449061 43 H 8.518621 9.747554 10.033278 9.152183 7.834222 31 32 33 34 35 31 C 0.000000 32 H 15.003954 0.000000 33 H 13.469767 4.167379 0.000000 34 H 10.001247 5.504828 6.102661 0.000000 35 H 9.823275 7.883894 7.033533 4.191074 0.000000 36 H 8.646953 6.863653 4.872812 3.963368 5.167976 37 H 6.620575 9.748209 9.779225 5.002202 7.543267 38 H 4.582820 11.782812 11.264940 6.900014 8.567026 39 H 2.675552 14.045782 13.156656 9.019083 9.891185 40 H 2.676232 13.171896 11.234103 8.443368 7.728294 41 H 4.595875 10.702877 8.927764 6.100352 5.917895 42 H 11.092392 5.195619 2.574564 4.786215 6.270231 43 H 11.398382 4.814864 3.521725 4.754528 7.325030 36 37 38 39 40 36 H 0.000000 37 H 5.552605 0.000000 38 H 6.591656 2.277933 0.000000 39 H 8.314697 4.704403 2.453863 0.000000 40 H 6.592246 6.320595 4.956734 4.303285 0.000000 41 H 4.196189 4.776143 4.296421 4.955524 2.475515 42 H 2.489911 7.489929 8.822944 10.689219 8.998049 43 H 3.227113 6.970366 8.518614 10.597760 9.611561 41 42 43 41 H 0.000000 42 H 6.657537 0.000000 43 H 7.236883 1.776143 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261561 0.0643843 0.0619685 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1008050108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0666498234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.002119 0.000607 -0.000492 Rot= 1.000000 -0.000024 0.000046 -0.000010 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2340 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2653 639. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31475378 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046345 -0.000103084 0.000006861 2 9 -0.000324887 -0.000195280 -0.000045683 3 9 -0.000330589 -0.000085700 0.000139340 4 8 -0.000019710 -0.000034583 -0.000194324 5 1 -0.000002517 0.000013596 0.000202920 6 7 0.000084811 0.000140527 -0.000626243 7 7 0.000013009 0.000031430 0.000241296 8 7 0.000204661 -0.000196356 -0.000488147 9 7 -0.000035241 0.000076109 0.000192732 10 7 -0.000026824 0.000067746 0.000065371 11 6 0.000052049 0.000069734 0.000351453 12 6 -0.000257455 -0.000117937 0.000495242 13 6 -0.000347946 0.000100523 -0.000001777 14 6 0.000424184 -0.000107517 -0.000059114 15 6 -0.000111961 0.000110834 0.000360676 16 6 -0.000141739 0.000125385 -0.000070420 17 6 0.000526676 0.000104722 0.000087398 18 6 -0.000195012 0.000038980 -0.000053592 19 6 -0.000022886 0.000085446 -0.000005430 20 6 0.000428250 0.000008394 -0.000137168 21 6 -0.000222494 -0.000069415 -0.000140707 22 6 0.000009200 -0.000149569 -0.000020676 23 6 0.000038938 0.000127299 -0.000060676 24 6 0.000075898 0.000044184 -0.000035325 25 6 0.000004458 0.000184848 -0.000000947 26 6 0.000067062 -0.000041595 -0.000151414 27 6 -0.000061188 0.000175083 0.000221962 28 6 0.000026809 -0.000127386 -0.000163396 29 6 -0.000068180 0.000162350 0.000221862 30 6 0.000009894 -0.000345582 -0.000140881 31 6 0.000009286 -0.000068297 0.000019447 32 1 0.000013886 0.000024008 0.000002666 33 1 0.000024087 -0.000031984 -0.000003619 34 1 0.000000433 -0.000006521 -0.000042214 35 1 0.000073266 0.000000688 0.000011442 36 1 0.000007853 0.000038332 -0.000046255 37 1 0.000038065 -0.000036502 -0.000073474 38 1 -0.000005340 0.000021276 0.000015115 39 1 0.000013088 0.000009715 -0.000031480 40 1 -0.000001383 -0.000054116 -0.000022053 41 1 -0.000000974 0.000028501 -0.000011811 42 1 0.000043001 -0.000013774 0.000004127 43 1 0.000033807 -0.000004512 -0.000013085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626243 RMS 0.000160603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376376 RMS 0.000077267 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -3.41D-06 DEPred=-3.20D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8635D-02 Trust test= 1.07D+00 RLast= 3.29D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00566 0.01053 0.01090 0.01123 Eigenvalues --- 0.01451 0.01524 0.01631 0.01683 0.01707 Eigenvalues --- 0.01787 0.01812 0.01836 0.01919 0.02074 Eigenvalues --- 0.02098 0.02106 0.02132 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02285 0.02371 0.02386 0.02472 0.02487 Eigenvalues --- 0.02525 0.02548 0.02677 0.02762 0.02940 Eigenvalues --- 0.03687 0.04646 0.05237 0.05698 0.06558 Eigenvalues --- 0.06816 0.09131 0.09337 0.10778 0.12568 Eigenvalues --- 0.12807 0.15808 0.15868 0.15975 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16011 0.16137 Eigenvalues --- 0.16629 0.17555 0.17954 0.20355 0.20894 Eigenvalues --- 0.21996 0.22736 0.22949 0.23235 0.23362 Eigenvalues --- 0.23854 0.24078 0.24228 0.24371 0.24634 Eigenvalues --- 0.24910 0.24988 0.25000 0.25643 0.26025 Eigenvalues --- 0.29267 0.30057 0.30566 0.31076 0.32857 Eigenvalues --- 0.33191 0.33432 0.34255 0.34553 0.34999 Eigenvalues --- 0.35034 0.35163 0.35255 0.35329 0.35383 Eigenvalues --- 0.35427 0.35454 0.35582 0.35711 0.35729 Eigenvalues --- 0.35918 0.35970 0.36280 0.38463 0.40454 Eigenvalues --- 0.41943 0.42551 0.42619 0.45808 0.46398 Eigenvalues --- 0.46814 0.47816 0.48013 0.49329 0.49469 Eigenvalues --- 0.50193 0.51140 0.52004 0.53027 0.54206 Eigenvalues --- 0.55019 0.56791 0.57647 0.58925 0.61909 Eigenvalues --- 0.63938 0.71073 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.64729381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47561 -0.33300 -0.16934 0.15265 -0.18925 RFO-DIIS coefs: -0.02137 -0.01108 0.14429 -0.01294 -0.03557 Iteration 1 RMS(Cart)= 0.00260119 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29251 -0.00000 0.00031 -0.00015 0.00016 3.29267 R2 3.23955 -0.00006 -0.00016 -0.00003 -0.00020 3.23935 R3 2.53722 0.00037 -0.00016 0.00044 0.00029 2.53751 R4 2.55260 -0.00037 0.00027 -0.00043 -0.00015 2.55245 R5 1.84859 -0.00020 -0.00048 0.00003 -0.00044 1.84814 R6 2.59930 0.00003 0.00017 -0.00010 0.00007 2.59936 R7 2.56037 0.00011 0.00033 0.00000 0.00033 2.56070 R8 2.49968 0.00026 0.00012 0.00026 0.00038 2.50006 R9 2.56028 -0.00032 0.00010 -0.00030 -0.00020 2.56008 R10 2.49616 -0.00000 -0.00016 0.00006 -0.00010 2.49606 R11 2.53313 -0.00023 -0.00006 -0.00024 -0.00030 2.53283 R12 2.74572 0.00003 0.00006 -0.00001 0.00005 2.74577 R13 2.45954 0.00015 0.00005 0.00008 0.00014 2.45967 R14 2.60250 -0.00013 0.00036 -0.00028 0.00008 2.60259 R15 2.19195 0.00009 0.00012 -0.00002 0.00010 2.19205 R16 2.04137 -0.00002 -0.00010 0.00004 -0.00006 2.04131 R17 2.04015 -0.00002 -0.00013 0.00005 -0.00008 2.04007 R18 2.86888 -0.00012 0.00025 -0.00033 -0.00008 2.86881 R19 2.05255 0.00000 -0.00018 0.00003 -0.00014 2.05241 R20 2.06504 0.00002 -0.00037 0.00022 -0.00015 2.06489 R21 2.97657 0.00016 0.00031 0.00088 0.00118 2.97775 R22 2.77291 0.00002 -0.00026 0.00005 -0.00021 2.77271 R23 2.79091 -0.00001 -0.00052 0.00006 -0.00046 2.79046 R24 2.77295 0.00002 -0.00019 0.00016 -0.00003 2.77292 R25 3.00011 -0.00009 -0.00042 -0.00031 -0.00074 2.99937 R26 2.54561 -0.00014 0.00019 -0.00019 -0.00001 2.54561 R27 2.04477 0.00000 -0.00006 0.00005 -0.00001 2.04476 R28 2.73357 0.00003 -0.00005 -0.00010 -0.00015 2.73342 R29 2.55731 0.00006 0.00030 0.00004 0.00034 2.55765 R30 2.05765 -0.00005 -0.00004 -0.00004 -0.00009 2.05756 R31 2.52959 0.00012 -0.00010 0.00023 0.00014 2.52972 R32 2.79162 0.00000 0.00015 -0.00006 0.00009 2.79171 R33 2.05045 0.00001 -0.00016 0.00012 -0.00004 2.05041 R34 2.58417 0.00003 -0.00002 0.00002 -0.00001 2.58416 R35 2.04113 -0.00003 -0.00013 0.00004 -0.00009 2.04105 R36 2.78901 0.00004 0.00002 0.00003 0.00005 2.78906 R37 2.64681 -0.00001 0.00019 -0.00011 0.00008 2.64689 R38 2.64624 -0.00020 0.00035 -0.00040 -0.00005 2.64619 R39 2.61782 0.00018 -0.00012 0.00025 0.00013 2.61795 R40 2.04900 -0.00002 -0.00021 0.00008 -0.00013 2.04887 R41 2.64559 -0.00014 0.00024 -0.00027 -0.00003 2.64556 R42 2.04841 -0.00003 -0.00013 0.00001 -0.00011 2.04830 R43 2.64420 -0.00005 0.00019 -0.00015 0.00004 2.64424 R44 2.71186 0.00008 -0.00031 0.00027 -0.00004 2.71182 R45 2.61875 0.00019 -0.00022 0.00032 0.00010 2.61885 R46 2.04872 -0.00006 -0.00009 -0.00004 -0.00013 2.04859 R47 2.04707 0.00003 -0.00015 0.00011 -0.00003 2.04703 A1 1.55449 -0.00010 0.00028 -0.00030 -0.00002 1.55448 A2 1.86472 0.00003 -0.00010 0.00039 0.00029 1.86501 A3 1.79523 -0.00038 0.00010 -0.00053 -0.00043 1.79480 A4 1.79425 -0.00013 0.00008 -0.00025 -0.00018 1.79407 A5 1.90991 0.00017 0.00012 0.00014 0.00026 1.91017 A6 2.09619 -0.00012 -0.00045 0.00009 -0.00036 2.09582 A7 2.27695 -0.00005 0.00034 -0.00026 0.00008 2.27703 A8 1.94951 -0.00006 -0.00007 -0.00006 -0.00013 1.94939 A9 1.99951 0.00023 -0.00014 0.00041 0.00027 1.99978 A10 2.15959 -0.00013 0.00025 -0.00037 -0.00011 2.15948 A11 2.12408 -0.00010 -0.00011 -0.00005 -0.00016 2.12392 A12 1.92585 0.00011 -0.00015 0.00022 0.00008 1.92593 A13 2.21311 -0.00005 0.00043 -0.00025 0.00018 2.21329 A14 2.14422 -0.00005 -0.00028 0.00003 -0.00025 2.14396 A15 1.92392 0.00006 -0.00021 0.00022 0.00002 1.92394 A16 1.88971 0.00001 0.00039 -0.00011 0.00029 1.88999 A17 1.90640 -0.00007 0.00020 -0.00037 -0.00017 1.90623 A18 1.96209 -0.00001 0.00045 -0.00013 0.00033 1.96242 A19 1.87524 0.00003 -0.00068 0.00046 -0.00022 1.87502 A20 1.90595 -0.00001 -0.00017 -0.00010 -0.00026 1.90568 A21 1.97525 -0.00002 -0.00003 0.00008 0.00005 1.97529 A22 2.00467 0.00007 -0.00058 0.00030 -0.00028 2.00439 A23 2.00883 -0.00002 0.00008 -0.00024 -0.00017 2.00867 A24 2.11398 -0.00003 0.00012 -0.00003 0.00009 2.11407 A25 2.11152 0.00007 0.00053 0.00008 0.00061 2.11213 A26 2.02549 0.00006 -0.00029 -0.00019 -0.00048 2.02501 A27 2.16670 -0.00004 -0.00102 0.00026 -0.00077 2.16593 A28 1.95329 -0.00004 0.00017 -0.00010 0.00007 1.95336 A29 2.07352 0.00004 0.00053 0.00035 0.00088 2.07440 A30 2.09285 0.00001 0.00064 -0.00018 0.00045 2.09331 A31 2.09760 0.00004 0.00046 -0.00009 0.00038 2.09798 A32 2.08315 -0.00001 -0.00024 0.00014 -0.00011 2.08304 A33 2.10229 -0.00003 -0.00022 -0.00004 -0.00026 2.10203 A34 2.10840 -0.00015 0.00010 -0.00043 -0.00033 2.10807 A35 2.07503 0.00007 0.00034 0.00000 0.00034 2.07538 A36 2.08367 0.00008 -0.00044 0.00038 -0.00006 2.08361 A37 2.04375 -0.00007 -0.00004 0.00006 0.00002 2.04377 A38 2.05975 0.00008 -0.00003 0.00017 0.00015 2.05990 A39 2.16630 -0.00002 0.00014 -0.00032 -0.00018 2.16611 A40 2.11694 -0.00002 -0.00006 -0.00017 -0.00023 2.11671 A41 2.05868 -0.00002 -0.00062 0.00024 -0.00039 2.05830 A42 2.11118 0.00000 0.00018 -0.00030 -0.00012 2.11106 A43 2.10896 0.00002 0.00045 0.00010 0.00056 2.10952 A44 2.19263 0.00003 -0.00017 0.00022 0.00005 2.19268 A45 2.02774 -0.00008 -0.00047 -0.00004 -0.00051 2.02723 A46 2.12773 0.00004 -0.00003 0.00017 0.00014 2.12787 A47 1.92740 -0.00010 0.00011 -0.00047 -0.00036 1.92704 A48 1.94738 0.00003 0.00031 -0.00016 0.00015 1.94753 A49 1.99211 0.00007 -0.00023 0.00025 0.00002 1.99212 A50 2.19493 0.00002 -0.00022 0.00013 -0.00009 2.19484 A51 2.09602 -0.00009 0.00045 -0.00037 0.00008 2.09610 A52 1.93141 0.00012 -0.00023 0.00031 0.00009 1.93150 A53 2.10322 -0.00015 0.00021 -0.00048 -0.00027 2.10295 A54 2.24849 0.00003 0.00002 0.00017 0.00019 2.24868 A55 1.99722 -0.00004 0.00024 -0.00020 0.00004 1.99726 A56 2.07832 -0.00002 0.00011 -0.00006 0.00005 2.07837 A57 2.20761 0.00006 -0.00035 0.00026 -0.00009 2.20752 A58 2.11801 0.00005 -0.00030 0.00023 -0.00007 2.11794 A59 2.08794 -0.00001 0.00010 -0.00005 0.00005 2.08798 A60 2.07724 -0.00004 0.00020 -0.00018 0.00002 2.07726 A61 2.10742 0.00002 -0.00012 0.00009 -0.00003 2.10739 A62 2.10252 0.00000 0.00020 -0.00007 0.00013 2.10265 A63 2.07318 -0.00002 -0.00008 -0.00002 -0.00010 2.07308 A64 2.08857 -0.00001 -0.00023 0.00010 -0.00013 2.08845 A65 2.09911 -0.00001 -0.00016 0.00003 -0.00013 2.09898 A66 2.09548 0.00001 0.00039 -0.00013 0.00026 2.09574 A67 2.09707 0.00000 0.00047 -0.00020 0.00027 2.09734 A68 2.09235 -0.00000 -0.00024 0.00014 -0.00010 2.09225 A69 2.09376 -0.00000 -0.00023 0.00006 -0.00017 2.09359 A70 2.08853 -0.00003 -0.00034 0.00008 -0.00026 2.08827 A71 2.09521 0.00003 0.00038 -0.00008 0.00029 2.09550 A72 2.09944 -0.00000 -0.00003 -0.00000 -0.00004 2.09941 A73 2.10749 0.00005 0.00001 0.00011 0.00013 2.10762 A74 2.07991 -0.00001 0.00024 -0.00010 0.00014 2.08005 A75 2.09578 -0.00004 -0.00025 -0.00001 -0.00027 2.09551 A76 3.14067 0.00008 0.00075 -0.00011 0.00064 3.14131 A77 3.14165 -0.00002 0.00018 -0.00121 -0.00103 3.14063 D1 0.00634 0.00001 0.00085 -0.00046 0.00039 0.00673 D2 3.13069 0.00001 0.00030 0.00012 0.00042 3.13111 D3 -0.00737 -0.00000 -0.00082 0.00045 -0.00037 -0.00775 D4 3.12263 0.00000 -0.00029 0.00027 -0.00002 3.12261 D5 -0.85896 0.00005 0.00234 0.00030 0.00264 -0.85632 D6 1.66970 0.00005 0.00171 0.00077 0.00248 1.67218 D7 2.89411 -0.00002 0.00132 0.00040 0.00172 2.89583 D8 -0.00761 0.00000 -0.00008 0.00036 0.00028 -0.00733 D9 3.13471 -0.00000 -0.00010 -0.00012 -0.00022 3.13449 D10 0.00594 0.00001 0.00016 0.00000 0.00016 0.00611 D11 -3.13197 -0.00002 -0.00099 0.00022 -0.00077 -3.13274 D12 -0.00191 0.00001 0.00013 0.00053 0.00066 -0.00125 D13 3.12342 -0.00002 0.00046 -0.00093 -0.00047 3.12295 D14 0.00601 -0.00001 -0.00003 -0.00056 -0.00059 0.00542 D15 -3.13630 -0.00000 -0.00001 -0.00009 -0.00010 -3.13640 D16 -0.00272 -0.00001 -0.00019 -0.00035 -0.00054 -0.00326 D17 3.13537 0.00001 0.00090 -0.00056 0.00035 3.13571 D18 -3.12582 0.00002 -0.00055 0.00131 0.00075 -3.12507 D19 0.01227 0.00004 0.00054 0.00110 0.00164 0.01390 D20 -0.82992 -0.00001 -0.00351 0.00008 -0.00344 -0.83336 D21 -2.98278 -0.00003 -0.00420 0.00016 -0.00404 -2.98682 D22 1.22666 0.00001 -0.00434 0.00055 -0.00379 1.22287 D23 2.29152 -0.00004 -0.00311 -0.00172 -0.00484 2.28668 D24 0.13865 -0.00007 -0.00380 -0.00164 -0.00544 0.13321 D25 -1.93509 -0.00002 -0.00394 -0.00126 -0.00520 -1.94028 D26 -0.00340 -0.00001 -0.00062 0.00033 -0.00030 -0.00370 D27 -3.12883 -0.00001 -0.00010 -0.00022 -0.00032 -3.12915 D28 -0.00253 0.00001 -0.00003 0.00003 0.00000 -0.00253 D29 -3.13551 0.00002 0.00017 0.00019 0.00036 -3.13515 D30 1.18044 -0.00005 -0.00056 0.00005 -0.00051 1.17993 D31 -1.30543 -0.00009 0.00039 -0.00059 -0.00020 -1.30563 D32 -2.61266 -0.00001 0.00033 -0.00018 0.00015 -2.61251 D33 -2.99265 -0.00001 0.00010 -0.00001 0.00009 -2.99256 D34 0.80467 -0.00005 0.00105 -0.00065 0.00040 0.80507 D35 -0.50256 0.00003 0.00099 -0.00025 0.00075 -0.50181 D36 -0.89526 -0.00001 -0.00028 0.00009 -0.00019 -0.89545 D37 2.90206 -0.00005 0.00067 -0.00054 0.00013 2.90218 D38 1.59483 0.00003 0.00061 -0.00014 0.00048 1.59530 D39 -0.02760 -0.00009 -0.00056 -0.00104 -0.00159 -0.02919 D40 -2.58377 -0.00003 0.00161 -0.00093 0.00067 -2.58310 D41 2.44808 -0.00007 -0.00133 -0.00047 -0.00180 2.44628 D42 -0.10809 -0.00002 0.00083 -0.00037 0.00046 -0.10763 D43 0.07770 0.00003 0.00094 0.00005 0.00099 0.07870 D44 2.67698 -0.00000 0.00033 0.00004 0.00037 2.67735 D45 -2.40077 -0.00001 0.00006 0.00018 0.00024 -2.40053 D46 0.19851 -0.00004 -0.00055 0.00017 -0.00039 0.19812 D47 -2.88395 0.00004 0.00382 0.00009 0.00390 -2.88005 D48 0.27635 0.00002 0.00343 -0.00037 0.00306 0.27941 D49 -0.25782 -0.00002 0.00154 0.00012 0.00166 -0.25616 D50 2.90248 -0.00003 0.00115 -0.00034 0.00082 2.90330 D51 2.30040 0.00000 0.00386 0.00015 0.00402 2.30442 D52 -0.82249 -0.00001 0.00348 -0.00030 0.00318 -0.81930 D53 0.03228 -0.00002 -0.00502 -0.00018 -0.00520 0.02708 D54 3.07465 -0.00002 -0.00478 0.00018 -0.00460 3.07005 D55 -2.54471 -0.00000 -0.00282 -0.00005 -0.00287 -2.54758 D56 0.49765 0.00000 -0.00258 0.00031 -0.00227 0.49538 D57 1.18749 -0.00003 -0.00513 -0.00028 -0.00542 1.18207 D58 -2.05334 -0.00003 -0.00490 0.00007 -0.00482 -2.05816 D59 -0.23105 -0.00001 -0.00064 -0.00087 -0.00151 -0.23256 D60 -2.56924 0.00003 -0.00125 -0.00023 -0.00148 -2.57072 D61 2.28002 -0.00000 0.00171 -0.00079 0.00093 2.28095 D62 -0.05817 0.00003 0.00110 -0.00014 0.00096 -0.05721 D63 3.12963 0.00001 -0.00086 0.00040 -0.00046 3.12917 D64 -0.20576 0.00000 -0.00081 0.00010 -0.00071 -0.20647 D65 -0.03088 0.00002 -0.00047 0.00086 0.00039 -0.03048 D66 2.91692 0.00002 -0.00042 0.00056 0.00014 2.91707 D67 -2.84732 -0.00004 0.00094 -0.00107 -0.00012 -2.84745 D68 0.46202 0.00000 0.00046 -0.00048 -0.00002 0.46200 D69 0.48434 -0.00001 0.00092 -0.00073 0.00019 0.48454 D70 -2.48950 0.00003 0.00044 -0.00014 0.00030 -2.48920 D71 -0.25117 0.00002 -0.00210 0.00124 -0.00086 -0.25203 D72 2.71142 -0.00001 -0.00161 0.00066 -0.00094 2.71048 D73 2.79030 0.00000 0.00315 -0.00060 0.00255 2.79286 D74 -0.24906 0.00000 0.00295 -0.00100 0.00195 -0.24711 D75 -0.04627 -0.00007 -0.00007 -0.00037 -0.00043 -0.04670 D76 3.07714 -0.00007 -0.00065 0.00025 -0.00041 3.07674 D77 1.28652 0.00007 0.00019 0.00039 0.00058 1.28710 D78 -1.87326 0.00008 -0.00039 0.00100 0.00061 -1.87265 D79 -2.66649 -0.00001 0.00072 -0.00038 0.00034 -2.66615 D80 0.45692 -0.00001 0.00014 0.00023 0.00037 0.45729 D81 0.00726 -0.00000 0.00067 -0.00037 0.00030 0.00755 D82 3.13949 -0.00001 0.00045 -0.00055 -0.00009 3.13939 D83 -3.12152 -0.00000 0.00008 -0.00017 -0.00009 -3.12161 D84 0.01071 -0.00002 -0.00014 -0.00034 -0.00048 0.01023 D85 -2.95314 -0.00000 0.00026 0.00014 0.00040 -2.95274 D86 0.18898 -0.00000 0.00029 0.00013 0.00042 0.18940 D87 0.19821 0.00001 0.00049 0.00032 0.00081 0.19902 D88 -2.94285 0.00001 0.00051 0.00031 0.00082 -2.94203 D89 -3.13207 -0.00000 0.00000 0.00002 0.00002 -3.13205 D90 0.02186 -0.00000 -0.00011 0.00002 -0.00009 0.02177 D91 0.00900 0.00000 -0.00002 0.00002 0.00000 0.00900 D92 -3.12026 -0.00000 -0.00013 0.00003 -0.00010 -3.12036 D93 3.13406 -0.00000 0.00002 -0.00003 -0.00001 3.13405 D94 -0.00654 0.00000 0.00010 0.00003 0.00013 -0.00641 D95 -0.00702 -0.00000 0.00004 -0.00004 0.00001 -0.00701 D96 3.13557 0.00000 0.00012 0.00002 0.00015 3.13572 D97 -0.00478 -0.00000 -0.00001 -0.00003 -0.00005 -0.00482 D98 -3.14019 -0.00000 -0.00004 0.00002 -0.00002 -3.14021 D99 3.12469 0.00000 0.00010 -0.00004 0.00006 3.12474 D100 -0.01072 0.00000 0.00007 0.00001 0.00008 -0.01064 D101 -0.00153 0.00000 0.00003 0.00005 0.00008 -0.00145 D102 -3.14003 0.00000 -0.00004 0.00016 0.00012 -3.13991 D103 3.13389 0.00000 0.00005 -0.00000 0.00005 3.13394 D104 -0.00461 0.00000 -0.00001 0.00010 0.00009 -0.00452 D105 0.00348 -0.00000 -0.00000 -0.00007 -0.00007 0.00341 D106 -3.13995 -0.00000 -0.00006 0.00001 -0.00005 -3.14000 D107 -3.14121 -0.00000 0.00006 -0.00017 -0.00011 -3.14131 D108 -0.00145 -0.00000 0.00001 -0.00010 -0.00008 -0.00154 D109 0.00085 0.00000 -0.00003 0.00006 0.00003 0.00088 D110 3.14144 -0.00000 -0.00011 -0.00000 -0.00011 3.14132 D111 -3.13890 0.00000 0.00002 -0.00002 0.00000 -3.13890 D112 0.00169 -0.00000 -0.00006 -0.00008 -0.00014 0.00155 Item Value Threshold Converged? Maximum Force 0.000376 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.016966 0.000006 NO RMS Displacement 0.002601 0.000004 NO Predicted change in Energy=-2.265679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732694 5.240111 7.315201 2 9 0 -1.085784 8.018330 3.901506 3 9 0 3.939469 9.704802 4.054302 4 8 0 3.114268 5.631881 4.849412 5 1 0 3.276845 5.420385 3.908502 6 7 0 5.217200 7.483690 0.926184 7 7 0 4.339138 6.056904 2.430553 8 7 0 4.956040 7.085742 3.060027 9 7 0 2.067192 7.505823 8.472718 10 7 0 -0.546960 9.411643 15.370405 11 6 0 4.520353 6.344102 1.154096 12 6 0 5.469061 7.923520 2.148223 13 6 0 4.960783 7.153888 4.511418 14 6 0 3.562509 6.916327 5.052754 15 6 0 2.450925 8.028832 4.954127 16 6 0 1.091358 7.558533 4.621144 17 6 0 0.150114 8.435112 4.220790 18 6 0 0.394537 9.853565 4.363984 19 6 0 1.684309 10.262868 4.335954 20 6 0 2.692724 9.392670 4.469731 21 6 0 3.121409 7.538036 6.306446 22 6 0 2.340128 6.872324 7.368926 23 6 0 1.070973 5.464716 8.880489 24 6 0 1.347265 6.720631 9.345612 25 6 0 0.942306 7.282522 10.648909 26 6 0 0.410260 6.470747 11.658779 27 6 0 0.023764 7.013226 12.873505 28 6 0 0.171684 8.387303 13.096999 29 6 0 0.708766 9.208230 12.099210 30 6 0 1.089655 8.654505 10.887249 31 6 0 -0.225215 8.953844 14.354306 32 1 0 4.136293 5.708793 0.369400 33 1 0 6.004025 8.822549 2.414686 34 1 0 0.855343 6.507003 4.718074 35 1 0 -0.442444 10.491181 4.644026 36 1 0 3.767590 8.310358 6.710498 37 1 0 0.514069 4.672527 9.358879 38 1 0 0.304108 5.402503 11.506774 39 1 0 -0.385852 6.377560 13.650041 40 1 0 0.823921 10.271793 12.274645 41 1 0 1.505960 9.283824 10.110033 42 1 0 5.360804 8.119712 4.805961 43 1 0 5.603415 6.363387 4.906520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226436 0.000000 3 F 5.952880 5.302896 0.000000 4 O 2.853479 4.922814 4.231056 0.000000 5 H 3.744662 5.077588 4.337806 0.977995 0.000000 6 N 7.615442 6.990421 4.043643 4.821124 4.112958 7 N 5.596470 5.953206 4.012911 2.744418 1.928200 8 N 5.648258 6.171016 2.980180 2.950887 2.512573 9 N 2.566162 5.576729 5.278573 4.211457 5.161819 10 N 9.353332 11.565782 12.176542 11.763608 12.725048 11 C 6.851937 6.463750 4.476932 4.017424 3.160114 12 C 6.918003 6.785939 3.024194 4.253596 3.764317 13 C 4.684474 6.138422 2.785534 2.416684 2.490821 14 C 3.358063 4.913900 2.985733 1.375524 1.904930 15 C 3.723907 3.690045 2.415435 2.489249 2.929073 16 C 3.611694 2.338641 3.611028 2.802901 3.139409 17 C 4.721014 1.342793 3.999881 4.127890 4.354601 18 C 5.637757 2.402774 3.561542 5.045313 5.307377 19 C 5.840064 3.591673 2.340195 4.873855 5.115519 20 C 5.124656 4.060642 1.350697 3.803338 4.054038 21 C 2.868200 4.869794 3.230519 2.399255 3.202927 22 C 1.742407 5.007315 4.644088 2.913064 3.867829 23 C 1.714191 5.996901 7.035530 4.522453 5.439530 24 C 2.542256 6.102626 6.604753 4.952119 5.914058 25 C 3.988705 7.083927 7.638015 6.409071 7.372293 26 C 4.704250 8.050370 8.985684 7.374472 8.329908 27 C 6.079402 9.096049 10.017768 8.708926 9.669072 28 C 6.765409 9.288405 9.884451 9.180078 10.142637 29 C 6.299297 8.475767 8.683581 8.434232 9.382456 30 C 4.983083 7.344240 7.477549 7.049169 7.996639 31 C 8.195989 10.529806 11.135467 10.608044 11.569986 32 H 7.364856 6.714150 5.439239 4.595755 3.653365 33 H 7.422478 7.288539 2.780126 4.945599 4.609092 34 H 3.019905 2.592078 4.492031 2.426072 2.774854 35 H 6.280138 2.660868 4.490805 6.025377 6.331436 36 H 3.732678 5.615243 3.004896 3.326366 4.055115 37 H 2.446185 6.598246 8.074385 5.293079 6.156202 38 H 4.431311 8.161769 9.341573 7.229805 8.159119 39 H 6.775856 9.910397 11.038893 9.500418 10.451273 40 H 7.123186 8.878881 8.809209 9.050334 9.977241 41 H 4.920784 6.845760 6.539960 6.602838 7.518057 42 H 5.267975 6.510516 2.257808 3.352329 3.526285 43 H 4.695313 6.963783 3.828844 2.595037 2.701522 6 7 8 9 10 6 N 0.000000 7 N 2.251630 0.000000 8 N 2.186287 1.354737 0.000000 9 N 8.177604 6.615804 6.149726 0.000000 10 N 15.670930 14.232638 13.683502 7.618663 0.000000 11 C 1.355064 1.320858 2.091035 7.805756 15.401003 12 C 1.322975 2.200157 1.340316 7.193498 14.602503 13 C 3.609490 2.433067 1.452998 4.918193 12.383468 14 C 4.482017 2.866652 2.437538 3.778841 11.382806 15 C 4.916684 3.717832 3.279121 3.577886 10.926954 16 C 5.539035 4.195432 4.194805 3.973620 11.030172 17 C 6.118414 5.138944 5.124949 4.755804 11.213984 18 C 6.379095 5.806261 5.492582 5.019100 11.055452 19 C 5.641957 5.326237 4.735646 4.986053 11.289918 20 C 4.751200 4.242199 3.525873 4.469383 11.371922 21 C 5.774297 4.324252 3.756285 2.409387 9.956038 22 C 7.082389 5.389664 5.045310 1.301604 8.877335 23 C 9.194477 7.254878 7.183262 2.307563 7.766270 24 C 9.297602 7.563721 7.257075 1.377230 6.864967 25 C 10.622926 8.976747 8.587195 2.459886 5.389211 26 C 11.803445 10.038302 9.745813 3.737351 4.831284 27 C 13.035781 11.339852 10.983486 4.877005 3.508937 28 C 13.206153 11.686381 11.194862 5.074833 2.595014 29 C 12.171134 10.797841 10.210344 4.230243 3.509835 30 C 10.845748 9.424562 8.869913 2.846930 4.832231 31 C 14.563505 13.092038 12.565666 6.476494 1.159981 32 H 2.151424 2.100162 3.131685 8.554196 16.145405 33 H 2.151110 3.228141 2.128670 7.343853 14.529731 34 H 5.861582 4.191917 4.460916 4.069837 11.129939 35 H 7.409380 6.886639 6.576450 5.465302 10.781073 36 H 6.020219 4.870591 4.029645 2.577605 9.737667 37 H 10.056461 8.034261 8.076525 3.350379 7.728095 38 H 11.849839 9.954270 9.788836 4.091200 5.632510 39 H 13.946836 12.178064 11.882160 5.839099 3.491600 40 H 12.484470 11.270678 10.589359 4.863226 3.493265 41 H 10.067614 8.798541 8.150902 2.481344 5.648215 42 H 3.934185 3.307800 2.069109 4.966875 12.172848 43 H 4.152989 2.796917 2.085768 5.150514 12.514466 11 12 13 14 15 11 C 0.000000 12 C 2.093537 0.000000 13 C 3.481572 2.536803 0.000000 14 C 4.055174 3.617412 1.518107 0.000000 15 C 4.643391 4.122297 2.694606 1.575758 0.000000 16 C 5.025263 5.041114 3.892072 2.589460 1.476645 17 C 5.733753 5.731357 4.986836 3.826658 2.448792 18 C 6.296194 5.863911 5.306655 4.374679 2.811877 19 C 5.789999 4.958131 4.520158 3.903944 2.441467 20 C 4.860805 3.905873 3.187157 2.688627 1.467365 21 C 5.470762 4.790708 2.598652 1.467255 1.587197 22 C 6.607307 6.176647 3.887475 2.619314 2.679746 23 C 8.506979 8.409060 6.088736 4.792336 4.888279 24 C 8.792678 8.380843 6.051004 4.834691 4.713235 25 C 10.189923 9.652152 7.337131 6.190034 5.938304 26 C 11.280836 10.869806 8.500512 7.333130 7.179436 27 C 12.570266 12.062817 9.711768 8.584653 8.345005 28 C 12.873170 12.171811 9.908026 8.852759 8.463439 29 C 11.938465 11.105540 8.937256 7.940353 7.448376 30 C 10.575534 9.802250 7.608463 6.570967 6.119351 31 C 14.268031 13.508323 11.270176 10.247791 9.817369 32 H 1.080216 3.137754 4.463675 4.870438 5.407658 33 H 3.151678 1.079557 2.875599 4.068671 4.438837 34 H 5.114760 5.467819 4.161226 2.758315 2.217558 35 H 7.348961 6.911425 6.352162 5.383891 3.811943 36 H 5.941921 4.884567 2.756281 2.175661 2.213075 37 H 9.282399 9.333512 7.030526 5.733266 5.866688 38 H 11.217900 10.982474 8.584112 7.386692 7.378591 39 H 13.424627 12.998531 10.616196 9.475926 9.294779 40 H 12.359489 11.385786 9.332880 8.421089 7.827388 41 H 9.896329 8.997055 6.914978 5.950673 5.389928 42 H 4.146717 2.667167 1.086088 2.177822 2.915066 43 H 3.905648 3.171793 1.092691 2.119534 3.565693 16 17 18 19 20 16 C 0.000000 17 C 1.347077 0.000000 18 C 2.412232 1.446463 0.000000 19 C 2.783228 2.389082 1.353450 0.000000 20 C 2.439540 2.728325 2.346331 1.338672 0.000000 21 C 2.638517 3.739426 4.070708 3.656885 2.645177 22 C 3.095256 4.141163 4.658626 4.596173 3.857693 23 C 4.746209 5.602145 6.333907 6.637112 6.124842 24 C 4.805014 5.535017 5.961508 6.144731 5.720512 25 C 6.035921 6.578507 6.812532 7.020430 6.760098 26 C 7.153704 7.697408 8.041004 8.344289 8.088862 27 C 8.338979 8.769676 8.978694 9.284792 9.132827 28 C 8.565791 8.876364 8.858055 9.086346 9.044123 29 C 7.667420 7.935950 7.768457 7.895067 7.885370 30 C 6.361228 6.735915 6.668877 6.771995 6.655769 31 C 9.920418 10.153724 10.049882 10.282374 10.315608 32 H 5.547116 6.177025 6.865608 6.518081 5.698030 33 H 5.531772 6.138437 6.027364 4.942240 3.938650 34 H 1.082041 2.112402 3.396645 3.865194 3.429973 35 H 3.309607 2.181209 1.088813 2.161044 3.326617 36 H 3.477479 4.393216 4.389203 3.713599 2.710678 37 H 5.577492 6.378830 7.197667 7.605995 7.136529 38 H 7.258108 7.893415 8.416626 8.772045 8.434862 39 H 9.224848 9.666000 9.945977 10.302107 10.141331 40 H 8.124615 8.288064 7.933338 7.985184 8.073535 41 H 5.768572 6.102608 5.880217 5.859209 5.764830 42 H 4.310133 5.252923 5.278769 4.281430 2.975252 43 H 4.676374 5.873735 6.293497 5.557958 4.223679 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889555 2.424240 0.000000 24 C 3.612792 2.217222 1.367480 0.000000 25 C 4.865261 3.588936 2.539347 1.475906 0.000000 26 C 6.094006 4.721069 3.027794 2.508219 1.400675 27 C 7.279911 5.973758 4.408935 3.779325 2.421790 28 C 7.452096 6.309368 5.208569 4.269976 2.794198 29 C 6.493574 5.522081 4.950278 3.765386 2.422037 30 C 5.134032 4.137445 3.768579 2.486539 1.400305 31 C 8.830202 7.727176 6.619426 5.704994 4.229231 32 H 6.294810 7.319384 9.049552 9.453828 10.878717 33 H 5.010514 6.463127 8.798674 8.610529 9.787498 34 H 2.953135 3.060238 4.296342 4.658511 5.981956 35 H 4.917901 5.316381 6.745621 6.286892 6.947780 36 H 1.085030 2.130520 4.480880 3.915230 4.954771 37 H 4.932211 3.483319 1.080075 2.211136 2.942726 38 H 6.288172 4.840201 2.736664 2.737931 2.162800 39 H 8.220460 6.864996 5.069936 4.652903 3.404372 40 H 6.954946 6.158032 5.889764 4.632912 3.404816 41 H 4.486059 3.744975 4.035663 2.679455 2.147860 42 H 2.757661 4.153222 6.484862 6.218870 7.373198 43 H 3.082198 4.119648 6.094511 6.160192 7.452904 26 27 28 29 30 26 C 0.000000 27 C 1.385360 0.000000 28 C 2.408025 1.399971 0.000000 29 C 2.788709 2.426274 1.399271 0.000000 30 C 2.413636 2.788393 2.407709 1.385834 0.000000 31 C 3.719606 2.453724 1.435033 2.454077 3.720077 32 H 11.912765 13.227513 13.597217 12.711508 11.339505 33 H 11.057778 12.182942 12.178565 11.044389 9.796101 34 H 6.955056 8.213333 8.614482 7.861251 6.536466 35 H 8.130052 8.946388 8.732480 7.651863 6.685697 36 H 6.256302 7.326762 7.329655 6.261053 4.973431 37 H 2.921286 4.251102 5.281129 5.302822 4.303877 38 H 1.084213 2.130956 3.384580 3.872762 3.402413 39 H 2.146532 1.083911 2.157723 3.408219 3.872288 40 H 3.872771 3.408393 2.157077 1.084069 2.147348 41 H 3.393019 3.871602 3.392050 2.144308 1.083244 42 H 8.613251 9.736200 9.784676 8.718819 7.450556 43 H 8.519001 9.748212 10.034135 9.153442 7.835328 31 32 33 34 35 31 C 0.000000 32 H 15.004357 0.000000 33 H 13.467561 4.167385 0.000000 34 H 10.000580 5.505700 6.097235 0.000000 35 H 9.833623 7.880894 7.022197 4.190872 0.000000 36 H 8.647795 6.863936 4.870112 3.962704 5.172106 37 H 6.620462 9.747056 9.776713 5.001884 7.549933 38 H 4.582647 11.782214 11.262852 6.900017 8.576089 39 H 2.675637 14.045372 13.154532 9.018722 9.901181 40 H 2.676315 13.172989 11.231767 8.442535 7.738098 41 H 4.595618 10.704178 8.925454 6.099775 5.927160 42 H 11.093705 5.195674 2.574084 4.786202 6.271186 43 H 11.399301 4.813149 3.523806 4.753980 7.325298 36 37 38 39 40 36 H 0.000000 37 H 5.552759 0.000000 38 H 6.592086 2.278245 0.000000 39 H 8.315289 4.704367 2.453645 0.000000 40 H 6.593341 6.320560 4.956795 4.303523 0.000000 41 H 4.197552 4.776205 4.296509 4.955500 2.475238 42 H 2.490369 7.490193 8.823508 10.690037 8.999778 43 H 3.227272 6.970219 8.518762 10.598145 9.612932 41 42 43 41 H 0.000000 42 H 6.659442 0.000000 43 H 7.238414 1.775852 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261321 0.0643781 0.0619606 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0328694980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9987165658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000792 0.001330 -0.000935 Rot= 1.000000 -0.000032 0.000023 0.000058 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3334 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1910 68. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31475679 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034880 -0.000034855 -0.000047782 2 9 -0.000234407 -0.000129414 -0.000022892 3 9 -0.000239320 -0.000025884 0.000080984 4 8 0.000012768 0.000083655 -0.000000743 5 1 0.000017235 -0.000039758 0.000003281 6 7 0.000042859 0.000025043 -0.000345539 7 7 0.000063274 -0.000014881 0.000180499 8 7 0.000137380 -0.000160996 -0.000237261 9 7 -0.000057950 0.000000639 0.000121975 10 7 0.000035309 -0.000008612 -0.000018850 11 6 0.000015144 0.000174088 0.000189457 12 6 -0.000162813 -0.000119630 0.000269547 13 6 -0.000327681 0.000072789 -0.000015045 14 6 0.000283521 -0.000175488 -0.000066745 15 6 -0.000084918 0.000157312 0.000246664 16 6 -0.000137299 0.000016435 -0.000062368 17 6 0.000421953 0.000123221 0.000087295 18 6 -0.000087998 -0.000040631 -0.000085061 19 6 -0.000069929 0.000083831 0.000063222 20 6 0.000313819 0.000001301 -0.000113220 21 6 -0.000176641 -0.000050567 -0.000085487 22 6 0.000014237 -0.000153491 0.000038138 23 6 0.000074526 0.000118634 -0.000036316 24 6 0.000053082 0.000081682 -0.000036379 25 6 0.000005185 0.000134708 0.000011306 26 6 0.000053933 0.000051687 -0.000110802 27 6 -0.000000249 0.000173452 0.000081052 28 6 0.000040718 -0.000104290 -0.000092053 29 6 -0.000064192 0.000006623 0.000163078 30 6 -0.000003316 -0.000280526 -0.000109836 31 6 -0.000090583 0.000048642 0.000110955 32 1 0.000011936 0.000012380 -0.000025997 33 1 0.000019239 0.000008773 -0.000026677 34 1 -0.000010282 -0.000014635 -0.000031291 35 1 0.000041531 0.000021384 -0.000000913 36 1 0.000010266 0.000055396 -0.000004838 37 1 0.000013908 -0.000044472 -0.000037210 38 1 0.000000841 -0.000026115 -0.000006134 39 1 -0.000002181 0.000007371 0.000011405 40 1 -0.000004876 -0.000017231 0.000004596 41 1 0.000013258 0.000017142 -0.000036213 42 1 0.000025779 0.000017138 0.000003761 43 1 0.000067815 -0.000051848 -0.000011560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421953 RMS 0.000113410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260783 RMS 0.000055929 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.01D-06 DEPred=-2.27D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6559D-02 Trust test= 1.33D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00508 0.01046 0.01090 0.01120 Eigenvalues --- 0.01452 0.01517 0.01614 0.01654 0.01787 Eigenvalues --- 0.01802 0.01819 0.01850 0.01911 0.02077 Eigenvalues --- 0.02099 0.02111 0.02136 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02290 0.02356 0.02384 0.02462 0.02483 Eigenvalues --- 0.02512 0.02546 0.02704 0.02834 0.02923 Eigenvalues --- 0.03765 0.04681 0.05266 0.05685 0.06642 Eigenvalues --- 0.06920 0.08993 0.09213 0.10878 0.12415 Eigenvalues --- 0.12847 0.15651 0.15869 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16023 0.16277 Eigenvalues --- 0.16576 0.17579 0.17895 0.20403 0.20915 Eigenvalues --- 0.21990 0.22688 0.22952 0.23264 0.23390 Eigenvalues --- 0.23879 0.24060 0.24274 0.24373 0.24641 Eigenvalues --- 0.24885 0.24996 0.25000 0.25687 0.26302 Eigenvalues --- 0.29124 0.30117 0.30674 0.31113 0.32024 Eigenvalues --- 0.33011 0.33363 0.34183 0.34662 0.34983 Eigenvalues --- 0.35060 0.35132 0.35248 0.35325 0.35370 Eigenvalues --- 0.35410 0.35436 0.35586 0.35705 0.35840 Eigenvalues --- 0.35943 0.35967 0.36363 0.38844 0.40657 Eigenvalues --- 0.41931 0.42481 0.42575 0.45773 0.46474 Eigenvalues --- 0.46942 0.47059 0.47970 0.49227 0.49373 Eigenvalues --- 0.50306 0.51067 0.51856 0.52727 0.54133 Eigenvalues --- 0.54894 0.56737 0.57854 0.58731 0.61967 Eigenvalues --- 0.64313 0.66538 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.60752802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69909 0.43132 -1.51610 -0.16371 0.75049 RFO-DIIS coefs: -0.19526 0.01990 0.00627 -0.02915 -0.00284 Iteration 1 RMS(Cart)= 0.00310706 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29267 -0.00005 0.00022 -0.00025 -0.00003 3.29264 R2 3.23935 -0.00001 -0.00035 0.00019 -0.00016 3.23919 R3 2.53751 0.00026 0.00064 -0.00010 0.00053 2.53805 R4 2.55245 -0.00025 -0.00051 0.00015 -0.00036 2.55209 R5 1.84814 0.00001 -0.00081 0.00052 -0.00028 1.84786 R6 2.59936 -0.00005 0.00012 -0.00022 -0.00010 2.59926 R7 2.56070 -0.00002 0.00056 -0.00033 0.00022 2.56092 R8 2.50006 0.00012 0.00080 -0.00037 0.00042 2.50049 R9 2.56008 -0.00020 -0.00039 0.00008 -0.00031 2.55977 R10 2.49606 0.00004 -0.00016 0.00014 -0.00003 2.49603 R11 2.53283 -0.00011 -0.00063 0.00028 -0.00035 2.53248 R12 2.74577 -0.00000 0.00020 -0.00019 0.00001 2.74578 R13 2.45967 0.00006 0.00030 -0.00016 0.00014 2.45981 R14 2.60259 -0.00016 0.00010 -0.00018 -0.00008 2.60251 R15 2.19205 -0.00003 0.00018 -0.00014 0.00004 2.19209 R16 2.04131 0.00001 -0.00009 0.00007 -0.00002 2.04129 R17 2.04007 0.00001 -0.00013 0.00008 -0.00005 2.04002 R18 2.86881 -0.00010 -0.00017 -0.00017 -0.00033 2.86847 R19 2.05241 0.00002 -0.00022 0.00015 -0.00007 2.05234 R20 2.06489 0.00007 -0.00025 0.00027 0.00002 2.06491 R21 2.97775 0.00016 0.00151 0.00034 0.00185 2.97960 R22 2.77271 0.00005 -0.00023 0.00003 -0.00021 2.77250 R23 2.79046 0.00003 -0.00061 0.00018 -0.00042 2.79003 R24 2.77292 0.00006 -0.00016 0.00017 0.00002 2.77293 R25 2.99937 -0.00006 -0.00097 0.00002 -0.00095 2.99842 R26 2.54561 -0.00011 -0.00011 0.00004 -0.00007 2.54553 R27 2.04476 0.00001 -0.00002 0.00004 0.00002 2.04478 R28 2.73342 -0.00002 -0.00012 -0.00019 -0.00032 2.73310 R29 2.55765 -0.00001 0.00052 -0.00014 0.00037 2.55802 R30 2.05756 -0.00002 -0.00018 0.00010 -0.00008 2.05748 R31 2.52972 0.00009 0.00033 -0.00003 0.00030 2.53003 R32 2.79171 -0.00001 0.00013 -0.00008 0.00005 2.79176 R33 2.05041 0.00004 -0.00010 0.00016 0.00006 2.05047 R34 2.58416 0.00002 0.00000 -0.00001 -0.00000 2.58416 R35 2.04105 0.00001 -0.00016 0.00014 -0.00002 2.04102 R36 2.78906 0.00002 0.00011 -0.00007 0.00005 2.78910 R37 2.64689 -0.00005 0.00015 -0.00015 -0.00001 2.64689 R38 2.64619 -0.00019 -0.00013 -0.00012 -0.00025 2.64594 R39 2.61795 0.00013 0.00025 -0.00005 0.00020 2.61815 R40 2.04887 0.00003 -0.00025 0.00021 -0.00004 2.04883 R41 2.64556 -0.00013 -0.00007 -0.00009 -0.00016 2.64540 R42 2.04830 0.00000 -0.00021 0.00015 -0.00006 2.04823 R43 2.64424 -0.00007 0.00006 -0.00011 -0.00005 2.64419 R44 2.71182 0.00011 -0.00006 0.00020 0.00014 2.71196 R45 2.61885 0.00016 0.00021 0.00002 0.00023 2.61908 R46 2.04859 -0.00002 -0.00024 0.00014 -0.00010 2.04849 R47 2.04703 0.00004 -0.00006 0.00010 0.00004 2.04707 A1 1.55448 -0.00010 -0.00004 -0.00008 -0.00013 1.55435 A2 1.86501 0.00006 0.00029 0.00034 0.00063 1.86564 A3 1.79480 -0.00022 -0.00069 0.00006 -0.00063 1.79416 A4 1.79407 -0.00009 -0.00015 -0.00021 -0.00036 1.79372 A5 1.91017 0.00007 0.00041 -0.00007 0.00034 1.91051 A6 2.09582 -0.00005 -0.00031 -0.00005 -0.00037 2.09546 A7 2.27703 -0.00002 -0.00012 0.00010 -0.00002 2.27701 A8 1.94939 -0.00001 -0.00022 0.00011 -0.00011 1.94928 A9 1.99978 0.00015 0.00031 0.00019 0.00050 2.00028 A10 2.15948 -0.00010 -0.00010 -0.00026 -0.00036 2.15912 A11 2.12392 -0.00005 -0.00021 0.00007 -0.00014 2.12378 A12 1.92593 0.00008 0.00012 0.00003 0.00015 1.92608 A13 2.21329 -0.00007 0.00032 -0.00038 -0.00006 2.21323 A14 2.14396 -0.00001 -0.00044 0.00035 -0.00009 2.14387 A15 1.92394 0.00007 0.00017 -0.00013 0.00004 1.92398 A16 1.88999 0.00000 0.00030 -0.00002 0.00028 1.89028 A17 1.90623 -0.00008 -0.00019 -0.00021 -0.00039 1.90583 A18 1.96242 -0.00003 0.00036 -0.00009 0.00027 1.96269 A19 1.87502 0.00003 -0.00014 0.00015 0.00002 1.87503 A20 1.90568 0.00000 -0.00052 0.00028 -0.00024 1.90544 A21 1.97529 -0.00004 0.00034 -0.00027 0.00007 1.97536 A22 2.00439 0.00006 -0.00049 0.00028 -0.00021 2.00418 A23 2.00867 0.00001 -0.00016 -0.00005 -0.00021 2.00846 A24 2.11407 -0.00000 -0.00019 0.00023 0.00004 2.11412 A25 2.11213 0.00005 0.00073 0.00002 0.00075 2.11287 A26 2.02501 0.00001 -0.00042 -0.00031 -0.00074 2.02427 A27 2.16593 0.00000 -0.00097 0.00027 -0.00071 2.16522 A28 1.95336 -0.00002 -0.00007 0.00017 0.00010 1.95346 A29 2.07440 0.00002 0.00114 -0.00003 0.00111 2.07551 A30 2.09331 0.00001 0.00059 -0.00018 0.00041 2.09371 A31 2.09798 -0.00002 0.00047 -0.00026 0.00022 2.09819 A32 2.08304 0.00003 -0.00019 0.00025 0.00006 2.08310 A33 2.10203 -0.00001 -0.00026 0.00001 -0.00026 2.10177 A34 2.10807 -0.00011 -0.00056 -0.00000 -0.00056 2.10751 A35 2.07538 0.00002 0.00048 -0.00022 0.00026 2.07564 A36 2.08361 0.00009 0.00003 0.00020 0.00023 2.08384 A37 2.04377 -0.00002 -0.00009 0.00025 0.00016 2.04393 A38 2.05990 0.00005 0.00030 -0.00007 0.00023 2.06013 A39 2.16611 -0.00003 -0.00020 -0.00023 -0.00043 2.16568 A40 2.11671 -0.00002 -0.00040 -0.00001 -0.00041 2.11631 A41 2.05830 0.00004 -0.00047 0.00021 -0.00026 2.05804 A42 2.11106 -0.00004 -0.00018 -0.00009 -0.00028 2.11078 A43 2.10952 -0.00000 0.00073 -0.00011 0.00063 2.11015 A44 2.19268 0.00000 0.00024 -0.00011 0.00013 2.19281 A45 2.02723 -0.00002 -0.00075 0.00020 -0.00055 2.02669 A46 2.12787 0.00002 0.00015 0.00014 0.00029 2.12816 A47 1.92704 -0.00006 -0.00061 0.00004 -0.00057 1.92647 A48 1.94753 0.00000 0.00023 -0.00020 0.00003 1.94756 A49 1.99212 0.00007 0.00004 0.00008 0.00012 1.99224 A50 2.19484 0.00004 -0.00005 0.00006 0.00000 2.19484 A51 2.09610 -0.00011 0.00002 -0.00014 -0.00012 2.09598 A52 1.93150 0.00009 0.00018 -0.00000 0.00018 1.93167 A53 2.10295 -0.00010 -0.00057 0.00010 -0.00046 2.10248 A54 2.24868 0.00001 0.00040 -0.00010 0.00029 2.24897 A55 1.99726 -0.00005 0.00005 -0.00010 -0.00006 1.99720 A56 2.07837 -0.00003 0.00008 -0.00006 0.00002 2.07839 A57 2.20752 0.00008 -0.00013 0.00017 0.00004 2.20756 A58 2.11794 0.00007 -0.00010 0.00013 0.00003 2.11797 A59 2.08798 -0.00002 0.00008 -0.00006 0.00002 2.08800 A60 2.07726 -0.00005 0.00002 -0.00007 -0.00005 2.07721 A61 2.10739 0.00003 -0.00004 0.00005 0.00001 2.10740 A62 2.10265 -0.00002 0.00024 -0.00016 0.00008 2.10273 A63 2.07308 -0.00001 -0.00019 0.00011 -0.00008 2.07300 A64 2.08845 0.00002 -0.00023 0.00019 -0.00004 2.08840 A65 2.09898 0.00000 -0.00024 0.00013 -0.00010 2.09888 A66 2.09574 -0.00003 0.00047 -0.00032 0.00015 2.09589 A67 2.09734 -0.00005 0.00047 -0.00037 0.00011 2.09745 A68 2.09225 0.00003 -0.00017 0.00017 -0.00000 2.09225 A69 2.09359 0.00002 -0.00030 0.00020 -0.00011 2.09349 A70 2.08827 0.00002 -0.00046 0.00031 -0.00016 2.08812 A71 2.09550 -0.00002 0.00054 -0.00034 0.00020 2.09570 A72 2.09941 -0.00000 -0.00007 0.00003 -0.00004 2.09936 A73 2.10762 0.00003 0.00025 -0.00011 0.00014 2.10776 A74 2.08005 -0.00002 0.00025 -0.00016 0.00010 2.08015 A75 2.09551 -0.00001 -0.00050 0.00026 -0.00024 2.09528 A76 3.14131 0.00002 0.00091 -0.00032 0.00059 3.14190 A77 3.14063 0.00005 0.00012 0.00052 0.00064 3.14127 D1 0.00673 -0.00001 0.00030 0.00000 0.00030 0.00703 D2 3.13111 -0.00000 0.00066 -0.00015 0.00050 3.13162 D3 -0.00775 0.00002 -0.00024 -0.00006 -0.00030 -0.00805 D4 3.12261 0.00001 0.00008 0.00005 0.00013 3.12274 D5 -0.85632 0.00003 0.00324 0.00015 0.00340 -0.85292 D6 1.67218 0.00004 0.00270 0.00058 0.00328 1.67546 D7 2.89583 -0.00002 0.00168 0.00058 0.00225 2.89808 D8 -0.00733 -0.00002 0.00001 -0.00063 -0.00062 -0.00795 D9 3.13449 0.00001 -0.00014 0.00004 -0.00010 3.13439 D10 0.00611 0.00001 0.00027 0.00043 0.00070 0.00680 D11 -3.13274 0.00001 -0.00123 0.00111 -0.00012 -3.13286 D12 -0.00125 -0.00002 0.00043 -0.00026 0.00017 -0.00108 D13 3.12295 -0.00004 -0.00095 -0.00112 -0.00207 3.12088 D14 0.00542 0.00003 -0.00027 0.00056 0.00029 0.00571 D15 -3.13640 -0.00000 -0.00013 -0.00009 -0.00022 -3.13661 D16 -0.00326 0.00001 -0.00046 -0.00011 -0.00058 -0.00383 D17 3.13571 0.00000 0.00097 -0.00077 0.00020 3.13592 D18 -3.12507 0.00003 0.00111 0.00086 0.00198 -3.12309 D19 0.01390 0.00003 0.00254 0.00021 0.00276 0.01666 D20 -0.83336 -0.00001 -0.00406 0.00029 -0.00378 -0.83713 D21 -2.98682 -0.00002 -0.00481 0.00049 -0.00432 -2.99114 D22 1.22287 0.00002 -0.00424 0.00027 -0.00397 1.21890 D23 2.28668 -0.00004 -0.00577 -0.00078 -0.00655 2.28013 D24 0.13321 -0.00005 -0.00652 -0.00057 -0.00709 0.12612 D25 -1.94028 -0.00001 -0.00595 -0.00079 -0.00674 -1.94702 D26 -0.00370 0.00001 -0.00026 0.00006 -0.00021 -0.00391 D27 -3.12915 -0.00000 -0.00060 0.00020 -0.00040 -3.12955 D28 -0.00253 0.00001 0.00007 -0.00011 -0.00004 -0.00257 D29 -3.13515 0.00001 0.00067 -0.00035 0.00032 -3.13483 D30 1.17993 -0.00003 -0.00114 0.00025 -0.00090 1.17903 D31 -1.30563 -0.00007 -0.00047 -0.00021 -0.00068 -1.30631 D32 -2.61251 -0.00001 0.00017 -0.00024 -0.00007 -2.61258 D33 -2.99256 -0.00000 -0.00041 0.00008 -0.00033 -2.99289 D34 0.80507 -0.00004 0.00027 -0.00038 -0.00011 0.80496 D35 -0.50181 0.00002 0.00090 -0.00041 0.00050 -0.50131 D36 -0.89545 0.00000 -0.00093 0.00048 -0.00046 -0.89590 D37 2.90218 -0.00004 -0.00026 0.00002 -0.00024 2.90195 D38 1.59530 0.00003 0.00038 -0.00001 0.00037 1.59568 D39 -0.02919 -0.00006 -0.00185 -0.00032 -0.00216 -0.03135 D40 -2.58310 -0.00003 0.00098 -0.00060 0.00038 -2.58272 D41 2.44628 -0.00005 -0.00225 -0.00004 -0.00229 2.44400 D42 -0.10763 -0.00003 0.00058 -0.00032 0.00026 -0.10737 D43 0.07870 0.00003 0.00136 -0.00005 0.00131 0.08001 D44 2.67735 -0.00001 0.00078 -0.00033 0.00045 2.67780 D45 -2.40053 0.00002 -0.00016 0.00052 0.00037 -2.40016 D46 0.19812 -0.00001 -0.00073 0.00024 -0.00050 0.19763 D47 -2.88005 0.00001 0.00441 -0.00009 0.00432 -2.87572 D48 0.27941 0.00000 0.00314 0.00015 0.00328 0.28269 D49 -0.25616 -0.00000 0.00163 0.00022 0.00185 -0.25431 D50 2.90330 -0.00001 0.00036 0.00045 0.00081 2.90411 D51 2.30442 0.00000 0.00447 0.00010 0.00457 2.30899 D52 -0.81930 -0.00001 0.00320 0.00033 0.00353 -0.81577 D53 0.02708 -0.00002 -0.00592 0.00014 -0.00578 0.02131 D54 3.07005 -0.00001 -0.00502 0.00019 -0.00482 3.06523 D55 -2.54758 -0.00000 -0.00310 0.00001 -0.00309 -2.55067 D56 0.49538 0.00000 -0.00219 0.00006 -0.00213 0.49325 D57 1.18207 -0.00001 -0.00618 0.00008 -0.00610 1.17596 D58 -2.05816 -0.00001 -0.00528 0.00013 -0.00514 -2.06330 D59 -0.23256 -0.00003 -0.00191 -0.00029 -0.00220 -0.23476 D60 -2.57072 0.00002 -0.00170 -0.00016 -0.00187 -2.57259 D61 2.28095 -0.00003 0.00097 -0.00030 0.00067 2.28162 D62 -0.05721 0.00001 0.00117 -0.00018 0.00100 -0.05621 D63 3.12917 0.00001 -0.00051 0.00025 -0.00027 3.12890 D64 -0.20647 0.00000 -0.00073 0.00009 -0.00064 -0.20711 D65 -0.03048 0.00002 0.00077 0.00002 0.00079 -0.02970 D66 2.91707 0.00001 0.00055 -0.00014 0.00041 2.91748 D67 -2.84745 -0.00004 -0.00009 -0.00081 -0.00091 -2.84835 D68 0.46200 -0.00000 -0.00012 -0.00048 -0.00061 0.46140 D69 0.48454 -0.00001 0.00024 -0.00068 -0.00045 0.48409 D70 -2.48920 0.00002 0.00021 -0.00036 -0.00015 -2.48935 D71 -0.25203 0.00004 -0.00086 0.00105 0.00018 -0.25185 D72 2.71048 0.00001 -0.00078 0.00072 -0.00006 2.71042 D73 2.79286 -0.00001 0.00281 -0.00064 0.00218 2.79504 D74 -0.24711 -0.00002 0.00189 -0.00071 0.00119 -0.24593 D75 -0.04670 -0.00006 -0.00062 -0.00027 -0.00088 -0.04759 D76 3.07674 -0.00004 -0.00024 -0.00043 -0.00067 3.07607 D77 1.28710 0.00005 0.00074 -0.00007 0.00067 1.28777 D78 -1.87265 0.00006 0.00112 -0.00023 0.00089 -1.87176 D79 -2.66615 -0.00002 0.00019 -0.00009 0.00010 -2.66605 D80 0.45729 -0.00000 0.00057 -0.00025 0.00032 0.45761 D81 0.00755 -0.00002 0.00015 0.00011 0.00026 0.00781 D82 3.13939 -0.00002 -0.00050 0.00036 -0.00013 3.13926 D83 -3.12161 -0.00000 -0.00019 -0.00002 -0.00021 -3.12182 D84 0.01023 -0.00001 -0.00084 0.00024 -0.00060 0.00963 D85 -2.95274 0.00000 0.00041 0.00015 0.00055 -2.95218 D86 0.18940 0.00000 0.00046 0.00006 0.00052 0.18992 D87 0.19902 0.00001 0.00108 -0.00012 0.00096 0.19998 D88 -2.94203 0.00001 0.00114 -0.00021 0.00093 -2.94110 D89 -3.13205 -0.00000 0.00002 -0.00005 -0.00003 -3.13208 D90 0.02177 0.00000 -0.00019 0.00013 -0.00007 0.02171 D91 0.00900 0.00000 -0.00003 0.00004 0.00001 0.00901 D92 -3.12036 0.00000 -0.00025 0.00021 -0.00003 -3.12039 D93 3.13405 -0.00000 -0.00001 0.00005 0.00003 3.13408 D94 -0.00641 0.00000 0.00027 -0.00016 0.00011 -0.00629 D95 -0.00701 -0.00000 0.00004 -0.00004 0.00000 -0.00701 D96 3.13572 0.00000 0.00033 -0.00025 0.00008 3.13580 D97 -0.00482 0.00000 -0.00004 0.00002 -0.00003 -0.00485 D98 -3.14021 0.00000 -0.00005 0.00005 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00017 -0.00016 0.00001 3.12476 D100 -0.01064 -0.00000 0.00016 -0.00013 0.00004 -0.01060 D101 -0.00145 -0.00000 0.00011 -0.00007 0.00004 -0.00141 D102 -3.13991 -0.00000 0.00012 -0.00003 0.00009 -3.13982 D103 3.13394 -0.00000 0.00011 -0.00010 0.00002 3.13396 D104 -0.00452 -0.00000 0.00012 -0.00006 0.00007 -0.00445 D105 0.00341 0.00000 -0.00010 0.00007 -0.00004 0.00338 D106 -3.14000 0.00000 -0.00010 0.00009 -0.00001 -3.14000 D107 -3.14131 0.00000 -0.00011 0.00003 -0.00008 -3.14140 D108 -0.00154 0.00000 -0.00011 0.00005 -0.00006 -0.00159 D109 0.00088 0.00000 0.00003 -0.00001 0.00001 0.00089 D110 3.14132 -0.00000 -0.00026 0.00020 -0.00007 3.14126 D111 -3.13890 0.00000 0.00002 -0.00004 -0.00001 -3.13891 D112 0.00155 -0.00000 -0.00027 0.00017 -0.00009 0.00146 Item Value Threshold Converged? Maximum Force 0.000261 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.020248 0.000006 NO RMS Displacement 0.003108 0.000004 NO Predicted change in Energy=-2.038414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732379 5.239937 7.315631 2 9 0 -1.082844 8.018063 3.893956 3 9 0 3.942551 9.706067 4.062082 4 8 0 3.113662 5.632342 4.849735 5 1 0 3.278242 5.419637 3.909602 6 7 0 5.210800 7.485381 0.926152 7 7 0 4.341946 6.053758 2.431942 8 7 0 4.955570 7.084959 3.060397 9 7 0 2.067737 7.505392 8.473705 10 7 0 -0.545751 9.411530 15.371518 11 6 0 4.519232 6.342697 1.155341 12 6 0 5.462680 7.925674 2.148263 13 6 0 4.960771 7.153413 4.511779 14 6 0 3.562789 6.916337 5.053586 15 6 0 2.450966 8.030070 4.955886 16 6 0 1.092213 7.559908 4.620394 17 6 0 0.152347 8.435930 4.215736 18 6 0 0.396251 9.854486 4.357088 19 6 0 1.686234 10.264006 4.332750 20 6 0 2.694085 9.393686 4.471500 21 6 0 3.121356 7.537834 6.307139 22 6 0 2.340261 6.871956 7.369690 23 6 0 1.070650 5.464665 8.880807 24 6 0 1.347537 6.720281 9.346379 25 6 0 0.942542 7.282079 10.649733 26 6 0 0.410786 6.470208 11.659675 27 6 0 0.024267 7.012658 12.874529 28 6 0 0.171948 8.386689 13.097931 29 6 0 0.708703 9.207779 12.100141 30 6 0 1.089577 8.653960 10.888079 31 6 0 -0.224845 8.953224 14.355358 32 1 0 4.136522 5.706056 0.371081 33 1 0 5.994257 8.826790 2.414355 34 1 0 0.855574 6.508569 4.717963 35 1 0 -0.441443 10.492763 4.633311 36 1 0 3.767988 8.309808 6.711219 37 1 0 0.513630 4.672310 9.358756 38 1 0 0.304791 5.401956 11.507768 39 1 0 -0.385102 6.376841 13.651023 40 1 0 0.823706 10.271330 12.275411 41 1 0 1.505581 9.283509 10.110860 42 1 0 5.361581 8.118878 4.806286 43 1 0 5.603271 6.362581 4.906461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229849 0.000000 3 F 5.951198 5.303981 0.000000 4 O 2.853518 4.920959 4.231157 0.000000 5 H 3.744732 5.076527 4.340281 0.977844 0.000000 6 N 7.613598 6.978651 4.046475 4.819362 4.111332 7 N 5.596657 5.951834 4.019482 2.744449 1.927967 8 N 5.648015 6.166680 2.983251 2.950331 2.511548 9 N 2.566298 5.582391 5.274496 4.211346 5.162047 10 N 9.353576 11.574310 12.171070 11.763566 12.725315 11 C 6.850679 6.456788 4.482629 4.016065 3.158805 12 C 6.915925 6.774943 3.023788 4.251495 3.762221 13 C 4.684602 6.136335 2.784788 2.416544 2.489879 14 C 3.358209 4.913293 2.984944 1.375469 1.905198 15 C 3.724192 3.689940 2.415093 2.489887 2.931459 16 C 3.613362 2.338480 3.611390 2.802564 3.140813 17 C 4.724428 1.343076 4.000312 4.126917 4.354648 18 C 5.642011 2.403053 3.561643 5.045149 5.307919 19 C 5.843028 3.592296 2.339984 4.874130 5.116782 20 C 5.125191 4.060922 1.350508 3.803527 4.055864 21 C 2.868213 4.871280 3.227363 2.398956 3.203054 22 C 1.742392 5.011181 4.641097 2.912896 3.867977 23 C 1.714107 6.002171 7.032597 4.522339 5.439519 24 C 2.542333 6.109002 6.600970 4.952031 5.914206 25 C 3.988787 7.091148 7.633670 6.409007 7.372486 26 C 4.704349 8.058112 8.981512 7.374472 8.330044 27 C 6.079600 9.104242 10.013322 8.709015 9.669332 28 C 6.765500 9.296427 9.879513 9.180025 10.142872 29 C 6.299462 8.483309 8.678505 8.434214 9.382828 30 C 4.983085 7.351294 7.472658 7.049021 7.996889 31 C 8.196156 10.538103 11.130385 10.608051 11.570292 32 H 7.363691 6.708040 5.446210 4.594564 3.652370 33 H 7.419679 7.275206 2.774461 4.943016 4.606647 34 H 3.020942 2.591336 4.492616 2.425716 2.776426 35 H 6.285899 2.661237 4.490500 6.025720 6.332173 36 H 3.732710 5.617176 2.999657 3.325972 4.054873 37 H 2.445794 6.603547 8.071615 5.292740 6.155880 38 H 4.431509 8.169436 9.337928 7.229954 8.159280 39 H 6.775948 9.918710 11.034497 9.500437 10.451393 40 H 7.123203 8.885996 8.803720 9.050126 9.977496 41 H 4.920896 6.852094 6.534913 6.602756 7.518472 42 H 5.268417 6.509464 2.255362 3.352296 3.525655 43 H 4.695555 6.962034 3.827514 2.595115 2.699747 6 7 8 9 10 6 N 0.000000 7 N 2.252077 0.000000 8 N 2.186432 1.354573 0.000000 9 N 8.175867 6.616810 6.149816 0.000000 10 N 15.668967 14.233652 13.683609 7.618629 0.000000 11 C 1.355183 1.320842 2.090594 7.805135 15.400373 12 C 1.323200 2.200133 1.340131 7.191208 14.600119 13 C 3.609631 2.432675 1.453004 4.918373 12.383651 14 C 4.480565 2.867778 2.437431 3.778806 11.382698 15 C 4.914481 3.721816 3.280114 3.577317 10.925847 16 C 5.533149 4.197449 4.193410 3.975251 11.031686 17 C 6.108424 5.139008 5.121608 4.760769 11.220099 18 C 6.368977 5.806913 5.489906 5.025798 11.063510 19 C 5.634557 5.328421 4.734319 4.990290 11.294373 20 C 4.748155 4.246218 3.526435 4.469408 11.371334 21 C 5.772655 4.325446 3.756430 2.409392 9.955972 22 C 7.080640 5.390506 5.045316 1.301675 8.877373 23 C 9.192425 7.255086 7.182974 2.307484 7.766584 24 C 9.295720 7.564402 7.257028 1.377189 6.865105 25 C 10.621082 8.977573 8.587273 2.459884 5.389326 26 C 11.801662 10.038851 9.745797 3.737312 4.831575 27 C 13.034082 11.340612 10.983631 4.877070 3.509197 28 C 13.204340 11.687377 11.195071 5.074857 2.595109 29 C 12.169370 10.799184 10.210739 4.230382 3.509570 30 C 10.843894 9.425774 8.870189 2.846965 4.832126 31 C 14.561743 13.093141 12.565955 6.476572 1.160003 32 H 2.151319 2.100057 3.131235 8.553946 16.145195 33 H 2.151263 3.228026 2.128431 7.340257 14.525898 34 H 5.856619 4.193750 4.459789 4.070453 11.130549 35 H 7.398326 6.887061 6.573806 5.474394 10.793008 36 H 6.019002 4.871489 4.029777 2.577653 9.737706 37 H 10.054133 8.034001 8.075954 3.350361 7.728894 38 H 11.848214 9.954602 9.788785 4.091206 5.632821 39 H 13.945083 12.178554 11.882153 5.839065 3.492170 40 H 12.482539 11.272081 10.589699 4.863229 3.492928 41 H 10.065822 8.800116 8.151384 2.481531 5.647910 42 H 3.934399 3.307852 2.069289 4.967467 12.173399 43 H 4.154223 2.794559 2.085497 5.150849 12.514950 11 12 13 14 15 11 C 0.000000 12 C 2.093276 0.000000 13 C 3.481076 2.536632 0.000000 14 C 4.054647 3.615141 1.517931 0.000000 15 C 4.644254 4.118745 2.695344 1.576736 0.000000 16 C 5.023212 5.034500 3.891372 2.589515 1.476421 17 C 5.728640 5.721401 4.985322 3.826522 2.448713 18 C 6.291488 5.853881 5.306088 4.375476 2.812279 19 C 5.787787 4.949881 4.520004 3.904862 2.442045 20 C 4.861749 3.900975 3.187211 2.689001 1.467373 21 C 5.470232 4.788368 2.598951 1.467146 1.586695 22 C 6.606524 6.174392 3.887666 2.619328 2.679539 23 C 8.505673 8.406761 6.088786 4.792257 4.887901 24 C 8.791776 8.378558 6.051151 4.834651 4.712699 25 C 10.189142 9.649914 7.337384 6.190018 5.937569 26 C 11.279921 10.867703 8.500680 7.333115 7.178878 27 C 12.569523 12.060792 9.712079 8.584728 8.344393 28 C 12.872538 12.169618 9.908371 8.852752 8.462506 29 C 11.938068 11.103331 8.937771 7.940431 7.447339 30 C 10.575002 9.799939 7.608876 6.570952 6.118295 31 C 14.267500 13.506182 11.270580 10.247831 9.816427 32 H 1.080204 3.137479 4.463138 4.870298 5.409489 33 H 3.151434 1.079532 2.875321 4.065391 4.432725 34 H 5.112943 5.462322 4.160646 2.758248 2.217397 35 H 7.343543 6.901020 6.352161 5.385288 3.812472 36 H 5.941521 4.882633 2.756360 2.175227 2.212237 37 H 9.280682 9.331060 7.030372 5.733020 5.866267 38 H 11.216918 10.980587 8.584266 7.386770 7.378361 39 H 13.423701 12.996497 10.616366 9.475908 9.294184 40 H 12.359087 11.383378 9.333312 8.421004 7.826025 41 H 9.896049 8.994736 6.915588 5.950766 5.388749 42 H 4.146537 2.666952 1.086050 2.177823 2.915809 43 H 3.904669 3.173433 1.092701 2.119400 3.566509 16 17 18 19 20 16 C 0.000000 17 C 1.347037 0.000000 18 C 2.412215 1.446296 0.000000 19 C 2.783477 2.389218 1.353645 0.000000 20 C 2.439447 2.728212 2.346373 1.338832 0.000000 21 C 2.638753 3.741063 4.073791 3.659207 2.645055 22 C 3.096697 4.144925 4.663736 4.599647 3.857955 23 C 4.747803 5.606656 6.339510 6.640590 6.124927 24 C 4.806777 5.540346 5.968352 6.148917 5.720553 25 C 6.037592 6.584231 6.820051 7.024901 6.759981 26 C 7.155646 7.703447 8.048685 8.348862 8.088883 27 C 8.340907 8.775922 8.986722 9.289531 9.132804 28 C 8.567327 8.882354 8.866064 9.090972 9.043812 29 C 7.668714 7.941607 7.776293 7.899591 7.884952 30 C 6.362455 6.741372 6.676512 6.776473 6.655383 31 C 9.921970 10.159813 10.058004 10.287032 10.315270 32 H 5.546282 6.173105 6.862022 6.517181 5.700234 33 H 5.522829 6.125819 6.013988 4.930000 3.929931 34 H 1.082050 2.112221 3.396523 3.865448 3.429980 35 H 3.309668 2.181174 1.088773 2.160943 3.326512 36 H 3.477596 4.395021 4.392788 3.716142 2.710056 37 H 5.578984 6.383261 7.203153 7.609389 7.136599 38 H 7.260352 7.899492 8.424110 8.776605 8.435147 39 H 9.226829 9.672298 9.953983 10.306828 10.141321 40 H 8.125466 8.293237 7.940801 7.989360 8.072769 41 H 5.769479 6.107546 5.887488 5.863493 5.764291 42 H 4.309815 5.252179 5.279074 4.281821 2.975358 43 H 4.676010 5.872686 6.293510 5.558187 4.223760 21 22 23 24 25 21 C 0.000000 22 C 1.477334 0.000000 23 C 3.889369 2.424017 0.000000 24 C 3.612728 2.217162 1.367478 0.000000 25 C 4.865261 3.588941 2.539390 1.475930 0.000000 26 C 6.093985 4.721043 3.027977 2.508262 1.400672 27 C 7.279998 5.973849 4.409197 3.779467 2.421886 28 C 7.452142 6.309417 5.208650 4.270020 2.794218 29 C 6.493726 5.522247 4.950355 3.765496 2.422124 30 C 5.134089 4.137488 3.768435 2.486463 1.400173 31 C 8.830301 7.727289 6.619597 5.705111 4.229323 32 H 6.294661 7.318907 9.048385 9.453204 10.878237 33 H 5.006869 6.459753 8.795499 8.607110 9.784038 34 H 2.952733 3.060719 4.297123 4.659301 5.982622 35 H 4.922076 5.323146 6.753474 6.296434 6.958537 36 H 1.085061 2.130588 4.480801 3.915258 4.954923 37 H 4.931920 3.483018 1.080062 2.211275 2.943039 38 H 6.288208 4.840220 2.737042 2.738047 2.162825 39 H 8.220449 6.864976 5.070133 4.652951 3.404385 40 H 6.954960 6.158066 5.889681 4.632880 3.404787 41 H 4.486245 3.745169 4.035563 2.679468 2.147818 42 H 2.758402 4.153821 6.485264 6.219410 7.373873 43 H 3.082697 4.119975 6.094779 6.160527 7.453391 26 27 28 29 30 26 C 0.000000 27 C 1.385467 0.000000 28 C 2.408013 1.399886 0.000000 29 C 2.788738 2.426249 1.399243 0.000000 30 C 2.413481 2.788322 2.407680 1.385956 0.000000 31 C 3.719691 2.453713 1.435105 2.454040 3.720119 32 H 11.912069 13.227020 13.596924 12.711524 11.339367 33 H 11.054618 12.179782 12.175047 11.040683 9.792332 34 H 6.956053 8.214301 8.615018 7.861542 6.536649 35 H 8.141070 8.957995 8.744232 7.663391 6.696815 36 H 6.256369 7.326966 7.329905 6.261474 4.973780 37 H 2.921856 4.251748 5.281552 5.303180 4.303961 38 H 1.084192 2.130983 3.384509 3.872769 3.402269 39 H 2.146537 1.083877 2.157708 3.408204 3.872184 40 H 3.872746 3.408370 2.157127 1.084014 2.147385 41 H 3.392945 3.871553 3.391970 2.144293 1.083265 42 H 8.613793 9.736898 9.785469 8.719822 7.451479 43 H 8.519354 9.748743 10.034763 9.154287 7.836045 31 32 33 34 35 31 C 0.000000 32 H 15.004186 0.000000 33 H 13.464054 4.167149 0.000000 34 H 10.001150 5.504910 6.089895 0.000000 35 H 9.845571 7.876353 7.008386 4.190849 0.000000 36 H 8.648095 6.863869 4.866887 3.962283 5.177094 37 H 6.620997 9.745372 9.773520 5.002573 7.557755 38 H 4.582661 11.781360 11.260092 6.901406 8.586696 39 H 2.675727 14.044640 13.151471 9.019767 9.912775 40 H 2.676385 13.173061 11.227721 8.442417 7.749279 41 H 4.595566 10.704359 8.921490 6.099683 5.937738 42 H 11.094551 5.195529 2.573471 4.785916 6.272188 43 H 11.400001 4.811658 3.526441 4.753680 7.326089 36 37 38 39 40 36 H 0.000000 37 H 5.552629 0.000000 38 H 6.592133 2.279090 0.000000 39 H 8.315371 4.704966 2.453548 0.000000 40 H 6.593679 6.320763 4.956748 4.303553 0.000000 41 H 4.198111 4.776274 4.296476 4.955418 2.475081 42 H 2.490936 7.490423 8.823982 10.690577 9.000733 43 H 3.227554 6.970251 8.519034 10.598499 9.613739 41 42 43 41 H 0.000000 42 H 6.660601 0.000000 43 H 7.239382 1.775676 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260499 0.0643758 0.0619570 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9645717095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9304209793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.001444 0.001846 -0.001227 Rot= 1.000000 -0.000045 0.000026 0.000086 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2016 1929. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2818. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3244 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31475923 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028631 0.000035987 -0.000074179 2 9 -0.000078109 -0.000029226 -0.000001335 3 9 -0.000076234 0.000020992 0.000010101 4 8 0.000010290 0.000151199 0.000142762 5 1 0.000031421 -0.000047959 -0.000130024 6 7 -0.000085959 -0.000053166 0.000016421 7 7 0.000029903 0.000016589 0.000023815 8 7 0.000093385 -0.000058683 0.000067425 9 7 -0.000049872 -0.000043184 0.000026883 10 7 0.000024397 -0.000048691 -0.000072559 11 6 0.000052842 0.000088212 -0.000060657 12 6 -0.000019666 -0.000052947 0.000014277 13 6 -0.000174497 0.000040193 -0.000019401 14 6 0.000079207 -0.000199755 -0.000036469 15 6 -0.000039893 0.000148130 0.000070283 16 6 -0.000070282 -0.000078224 -0.000031358 17 6 0.000177127 0.000086792 0.000056157 18 6 0.000017771 -0.000072620 -0.000065613 19 6 -0.000073651 0.000045339 0.000087706 20 6 0.000103917 -0.000018082 -0.000050021 21 6 -0.000075484 -0.000000847 -0.000031418 22 6 0.000028207 -0.000105959 0.000068889 23 6 0.000074876 0.000045739 0.000009518 24 6 0.000008321 0.000074679 -0.000028341 25 6 0.000003378 0.000039359 0.000011294 26 6 0.000020892 0.000082745 -0.000026684 27 6 0.000035180 0.000084548 -0.000050335 28 6 0.000000773 -0.000032811 -0.000007751 29 6 -0.000034914 -0.000097182 0.000046888 30 6 -0.000005407 -0.000101569 -0.000036726 31 6 -0.000046463 0.000089445 0.000133234 32 1 0.000002149 -0.000002584 -0.000034362 33 1 0.000014051 0.000026885 -0.000026013 34 1 -0.000010927 -0.000011345 -0.000009247 35 1 -0.000000159 0.000023855 -0.000015190 36 1 0.000002057 0.000040860 0.000026437 37 1 -0.000005019 -0.000027573 0.000001611 38 1 0.000005457 -0.000041598 -0.000017178 39 1 -0.000011574 0.000003087 0.000032892 40 1 -0.000006975 0.000014301 0.000019172 41 1 0.000014306 -0.000000238 -0.000034077 42 1 0.000009610 0.000020476 -0.000003657 43 1 0.000054198 -0.000055168 -0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199755 RMS 0.000060766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140580 RMS 0.000033064 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -2.44D-06 DEPred=-2.04D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6235D-02 Trust test= 1.20D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00465 0.01039 0.01090 0.01120 Eigenvalues --- 0.01451 0.01513 0.01569 0.01633 0.01787 Eigenvalues --- 0.01802 0.01824 0.01855 0.01925 0.02077 Eigenvalues --- 0.02099 0.02111 0.02141 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02295 0.02348 0.02384 0.02440 0.02498 Eigenvalues --- 0.02518 0.02559 0.02669 0.02882 0.02973 Eigenvalues --- 0.03724 0.04666 0.05291 0.05685 0.06568 Eigenvalues --- 0.07140 0.08774 0.09182 0.10906 0.12228 Eigenvalues --- 0.12817 0.15691 0.15874 0.15983 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16027 0.16285 Eigenvalues --- 0.16534 0.17634 0.17933 0.20451 0.20927 Eigenvalues --- 0.22018 0.22740 0.22958 0.23223 0.23372 Eigenvalues --- 0.23878 0.24131 0.24329 0.24447 0.24690 Eigenvalues --- 0.24857 0.24999 0.25000 0.25725 0.26334 Eigenvalues --- 0.28709 0.30306 0.30382 0.31037 0.31491 Eigenvalues --- 0.33029 0.33428 0.34193 0.34630 0.34996 Eigenvalues --- 0.35060 0.35102 0.35212 0.35320 0.35373 Eigenvalues --- 0.35404 0.35432 0.35583 0.35697 0.35777 Eigenvalues --- 0.35924 0.35972 0.36546 0.39131 0.40345 Eigenvalues --- 0.41932 0.42551 0.43553 0.45815 0.46513 Eigenvalues --- 0.46666 0.47289 0.47983 0.48893 0.49426 Eigenvalues --- 0.50765 0.50918 0.52066 0.52471 0.54325 Eigenvalues --- 0.54982 0.56522 0.57984 0.59450 0.60642 Eigenvalues --- 0.62749 0.66219 1.29606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.47075538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15389 0.27482 0.04236 -0.92056 0.20910 RFO-DIIS coefs: 0.39397 -0.14207 0.01171 0.01980 -0.04300 Iteration 1 RMS(Cart)= 0.00131109 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29264 -0.00006 -0.00002 -0.00010 -0.00012 3.29252 R2 3.23919 0.00004 -0.00015 0.00017 0.00002 3.23921 R3 2.53805 0.00008 0.00050 -0.00023 0.00027 2.53832 R4 2.55209 -0.00007 -0.00045 0.00025 -0.00021 2.55188 R5 1.84786 0.00014 -0.00030 0.00037 0.00006 1.84792 R6 2.59926 -0.00011 -0.00003 -0.00015 -0.00018 2.59908 R7 2.56092 -0.00011 0.00020 -0.00026 -0.00006 2.56087 R8 2.50049 0.00000 0.00044 -0.00031 0.00014 2.50062 R9 2.55977 0.00000 -0.00031 0.00022 -0.00009 2.55968 R10 2.49603 0.00006 -0.00003 0.00009 0.00006 2.49609 R11 2.53248 0.00001 -0.00037 0.00027 -0.00010 2.53238 R12 2.74578 0.00000 0.00014 -0.00013 0.00001 2.74579 R13 2.45981 -0.00002 0.00016 -0.00013 0.00004 2.45985 R14 2.60251 -0.00011 -0.00008 -0.00007 -0.00015 2.60236 R15 2.19209 -0.00009 0.00006 -0.00008 -0.00002 2.19206 R16 2.04129 0.00003 -0.00002 0.00005 0.00003 2.04132 R17 2.04002 0.00002 -0.00003 0.00004 0.00001 2.04003 R18 2.86847 -0.00002 -0.00022 0.00003 -0.00018 2.86829 R19 2.05234 0.00002 -0.00004 0.00006 0.00001 2.05235 R20 2.06491 0.00007 -0.00000 0.00011 0.00011 2.06501 R21 2.97960 0.00010 0.00092 -0.00003 0.00089 2.98049 R22 2.77250 0.00005 -0.00007 0.00009 0.00001 2.77252 R23 2.79003 0.00004 -0.00017 0.00009 -0.00008 2.78995 R24 2.77293 0.00004 -0.00004 0.00001 -0.00002 2.77291 R25 2.99842 -0.00002 -0.00053 0.00012 -0.00041 2.99801 R26 2.54553 -0.00004 -0.00014 0.00009 -0.00006 2.54548 R27 2.04478 0.00001 0.00001 0.00001 0.00001 2.04479 R28 2.73310 -0.00005 -0.00007 -0.00011 -0.00018 2.73292 R29 2.55802 -0.00005 0.00021 -0.00012 0.00009 2.55811 R30 2.05748 0.00001 -0.00009 0.00009 -0.00001 2.05748 R31 2.53003 0.00003 0.00026 -0.00010 0.00016 2.53019 R32 2.79176 -0.00001 0.00001 0.00001 0.00002 2.79178 R33 2.05047 0.00004 0.00001 0.00006 0.00007 2.05054 R34 2.58416 0.00001 0.00001 0.00001 0.00002 2.58417 R35 2.04102 0.00002 -0.00004 0.00006 0.00002 2.04104 R36 2.78910 -0.00000 0.00006 -0.00003 0.00002 2.78912 R37 2.64689 -0.00005 0.00001 -0.00006 -0.00005 2.64684 R38 2.64594 -0.00010 -0.00023 0.00005 -0.00018 2.64577 R39 2.61815 0.00004 0.00020 -0.00011 0.00009 2.61824 R40 2.04883 0.00004 -0.00006 0.00010 0.00004 2.04887 R41 2.64540 -0.00007 -0.00014 0.00003 -0.00011 2.64529 R42 2.04823 0.00003 -0.00008 0.00009 0.00002 2.04825 R43 2.64419 -0.00005 -0.00004 -0.00003 -0.00008 2.64411 R44 2.71196 0.00008 0.00010 0.00004 0.00014 2.71209 R45 2.61908 0.00007 0.00022 -0.00008 0.00014 2.61921 R46 2.04849 0.00002 -0.00011 0.00011 -0.00000 2.04849 R47 2.04707 0.00003 0.00003 0.00003 0.00005 2.04713 A1 1.55435 -0.00006 -0.00012 -0.00000 -0.00012 1.55423 A2 1.86564 0.00003 0.00016 0.00014 0.00031 1.86595 A3 1.79416 0.00002 -0.00055 0.00037 -0.00017 1.79399 A4 1.79372 0.00002 -0.00020 0.00014 -0.00006 1.79365 A5 1.91051 -0.00005 0.00023 -0.00021 0.00002 1.91053 A6 2.09546 0.00005 -0.00003 0.00000 -0.00003 2.09543 A7 2.27701 0.00000 -0.00023 0.00020 -0.00002 2.27699 A8 1.94928 0.00002 -0.00011 0.00010 -0.00001 1.94926 A9 2.00028 -0.00001 0.00035 -0.00022 0.00013 2.00041 A10 2.15912 -0.00001 -0.00023 0.00006 -0.00017 2.15896 A11 2.12378 0.00003 -0.00012 0.00016 0.00004 2.12382 A12 1.92608 0.00002 0.00017 -0.00008 0.00009 1.92617 A13 2.21323 -0.00004 -0.00002 -0.00014 -0.00016 2.21307 A14 2.14387 0.00002 -0.00014 0.00022 0.00007 2.14395 A15 1.92398 0.00008 0.00030 -0.00013 0.00017 1.92415 A16 1.89028 -0.00002 0.00002 -0.00002 0.00000 1.89028 A17 1.90583 -0.00005 -0.00023 -0.00002 -0.00025 1.90558 A18 1.96269 -0.00003 0.00000 -0.00000 0.00000 1.96269 A19 1.87503 0.00001 0.00017 -0.00004 0.00014 1.87517 A20 1.90544 0.00001 -0.00028 0.00021 -0.00007 1.90537 A21 1.97536 -0.00002 0.00029 -0.00022 0.00007 1.97544 A22 2.00418 0.00002 -0.00001 -0.00006 -0.00008 2.00411 A23 2.00846 0.00001 -0.00027 0.00025 -0.00001 2.00844 A24 2.11412 0.00002 -0.00025 0.00016 -0.00009 2.11402 A25 2.11287 0.00002 0.00032 -0.00002 0.00031 2.11318 A26 2.02427 -0.00004 -0.00018 -0.00022 -0.00039 2.02387 A27 2.16522 0.00003 -0.00031 0.00018 -0.00013 2.16509 A28 1.95346 0.00001 -0.00009 0.00016 0.00008 1.95354 A29 2.07551 -0.00001 0.00060 -0.00015 0.00045 2.07596 A30 2.09371 -0.00000 0.00013 -0.00010 0.00004 2.09375 A31 2.09819 -0.00005 0.00010 -0.00020 -0.00009 2.09810 A32 2.08310 0.00004 -0.00001 0.00014 0.00014 2.08323 A33 2.10177 0.00001 -0.00008 0.00005 -0.00004 2.10173 A34 2.10751 -0.00003 -0.00042 0.00014 -0.00028 2.10724 A35 2.07564 -0.00003 0.00017 -0.00018 -0.00002 2.07562 A36 2.08384 0.00006 0.00024 0.00002 0.00026 2.08410 A37 2.04393 0.00002 -0.00005 0.00018 0.00013 2.04406 A38 2.06013 0.00001 0.00022 -0.00013 0.00009 2.06022 A39 2.16568 -0.00003 -0.00020 -0.00004 -0.00024 2.16544 A40 2.11631 -0.00001 -0.00020 -0.00002 -0.00021 2.11609 A41 2.05804 0.00006 -0.00009 0.00010 0.00000 2.05804 A42 2.11078 -0.00004 -0.00014 0.00000 -0.00014 2.11065 A43 2.11015 -0.00002 0.00028 -0.00010 0.00018 2.11033 A44 2.19281 -0.00002 0.00017 -0.00001 0.00015 2.19296 A45 2.02669 0.00003 -0.00034 0.00023 -0.00011 2.02657 A46 2.12816 0.00000 0.00016 0.00002 0.00018 2.12834 A47 1.92647 -0.00001 -0.00042 0.00011 -0.00030 1.92616 A48 1.94756 -0.00001 0.00004 -0.00020 -0.00016 1.94740 A49 1.99224 0.00004 0.00011 -0.00000 0.00011 1.99235 A50 2.19484 0.00004 0.00003 0.00009 0.00011 2.19495 A51 2.09598 -0.00008 -0.00013 -0.00008 -0.00022 2.09577 A52 1.93167 0.00003 0.00018 -0.00006 0.00012 1.93179 A53 2.10248 -0.00003 -0.00045 0.00021 -0.00024 2.10224 A54 2.24897 -0.00000 0.00027 -0.00015 0.00012 2.24909 A55 1.99720 -0.00003 -0.00005 -0.00004 -0.00009 1.99711 A56 2.07839 -0.00002 0.00001 -0.00005 -0.00004 2.07834 A57 2.20756 0.00006 0.00004 0.00009 0.00013 2.20769 A58 2.11797 0.00005 0.00004 0.00006 0.00010 2.11807 A59 2.08800 -0.00002 0.00002 -0.00004 -0.00003 2.08798 A60 2.07721 -0.00003 -0.00006 -0.00001 -0.00007 2.07714 A61 2.10740 0.00002 0.00001 0.00002 0.00004 2.10744 A62 2.10273 -0.00002 0.00007 -0.00011 -0.00003 2.10269 A63 2.07300 0.00001 -0.00009 0.00008 -0.00000 2.07299 A64 2.08840 0.00003 -0.00005 0.00010 0.00005 2.08845 A65 2.09888 0.00001 -0.00009 0.00010 0.00001 2.09889 A66 2.09589 -0.00004 0.00014 -0.00020 -0.00006 2.09583 A67 2.09745 -0.00007 0.00011 -0.00021 -0.00010 2.09735 A68 2.09225 0.00004 -0.00001 0.00008 0.00007 2.09232 A69 2.09349 0.00003 -0.00011 0.00013 0.00002 2.09351 A70 2.08812 0.00004 -0.00016 0.00020 0.00005 2.08817 A71 2.09570 -0.00004 0.00020 -0.00023 -0.00004 2.09567 A72 2.09936 -0.00000 -0.00004 0.00003 -0.00001 2.09935 A73 2.10776 0.00000 0.00014 -0.00011 0.00004 2.10780 A74 2.08015 -0.00002 0.00008 -0.00011 -0.00003 2.08012 A75 2.09528 0.00002 -0.00022 0.00021 -0.00001 2.09527 A76 3.14190 -0.00003 0.00031 -0.00022 0.00009 3.14200 A77 3.14127 0.00001 0.00021 -0.00003 0.00017 3.14144 D1 0.00703 -0.00003 -0.00013 -0.00035 -0.00048 0.00655 D2 3.13162 -0.00001 0.00019 -0.00004 0.00015 3.13177 D3 -0.00805 0.00003 0.00016 0.00034 0.00050 -0.00755 D4 3.12274 0.00001 0.00023 -0.00005 0.00018 3.12292 D5 -0.85292 0.00001 0.00128 0.00025 0.00153 -0.85139 D6 1.67546 0.00003 0.00123 0.00013 0.00136 1.67682 D7 2.89808 -0.00001 0.00066 0.00023 0.00089 2.89898 D8 -0.00795 0.00001 -0.00005 0.00030 0.00026 -0.00770 D9 3.13439 0.00001 -0.00006 0.00016 0.00009 3.13448 D10 0.00680 -0.00002 0.00022 -0.00041 -0.00019 0.00661 D11 -3.13286 0.00001 -0.00038 0.00040 0.00002 -3.13284 D12 -0.00108 -0.00001 0.00027 -0.00019 0.00008 -0.00100 D13 3.12088 -0.00002 -0.00094 -0.00035 -0.00129 3.11959 D14 0.00571 -0.00000 -0.00014 -0.00007 -0.00021 0.00550 D15 -3.13661 0.00000 -0.00012 0.00007 -0.00005 -3.13667 D16 -0.00383 0.00002 -0.00033 0.00040 0.00007 -0.00376 D17 3.13592 -0.00000 0.00025 -0.00038 -0.00013 3.13579 D18 -3.12309 0.00003 0.00105 0.00059 0.00164 -3.12146 D19 0.01666 0.00001 0.00163 -0.00019 0.00144 0.01810 D20 -0.83713 -0.00001 -0.00158 -0.00005 -0.00162 -0.83875 D21 -2.99114 -0.00001 -0.00179 0.00005 -0.00174 -2.99288 D22 1.21890 0.00002 -0.00133 -0.00018 -0.00151 1.21739 D23 2.28013 -0.00003 -0.00308 -0.00025 -0.00333 2.27680 D24 0.12612 -0.00003 -0.00329 -0.00016 -0.00345 0.12267 D25 -1.94702 -0.00000 -0.00283 -0.00039 -0.00321 -1.95024 D26 -0.00391 0.00002 0.00006 0.00026 0.00032 -0.00359 D27 -3.12955 0.00000 -0.00024 -0.00003 -0.00028 -3.12983 D28 -0.00257 0.00001 0.00007 0.00001 0.00008 -0.00249 D29 -3.13483 0.00000 0.00029 -0.00015 0.00014 -3.13469 D30 1.17903 -0.00001 -0.00079 -0.00008 -0.00087 1.17816 D31 -1.30631 -0.00003 -0.00085 0.00015 -0.00070 -1.30701 D32 -2.61258 0.00000 -0.00036 0.00004 -0.00032 -2.61290 D33 -2.99289 0.00000 -0.00055 -0.00019 -0.00074 -2.99363 D34 0.80496 -0.00002 -0.00061 0.00004 -0.00057 0.80439 D35 -0.50131 0.00001 -0.00012 -0.00008 -0.00019 -0.50151 D36 -0.89590 0.00000 -0.00079 0.00005 -0.00074 -0.89664 D37 2.90195 -0.00002 -0.00084 0.00027 -0.00057 2.90137 D38 1.59568 0.00002 -0.00035 0.00016 -0.00020 1.59548 D39 -0.03135 -0.00002 -0.00127 0.00040 -0.00087 -0.03222 D40 -2.58272 -0.00002 -0.00015 0.00012 -0.00003 -2.58275 D41 2.44400 -0.00001 -0.00111 0.00011 -0.00099 2.44300 D42 -0.10737 -0.00002 0.00001 -0.00016 -0.00015 -0.10752 D43 0.08001 0.00002 0.00049 0.00016 0.00065 0.08066 D44 2.67780 0.00000 0.00019 0.00015 0.00034 2.67814 D45 -2.40016 0.00002 -0.00015 0.00021 0.00006 -2.40010 D46 0.19763 0.00000 -0.00045 0.00020 -0.00025 0.19738 D47 -2.87572 -0.00001 0.00150 -0.00014 0.00137 -2.87436 D48 0.28269 -0.00001 0.00079 0.00020 0.00099 0.28369 D49 -0.25431 0.00000 0.00044 0.00013 0.00058 -0.25373 D50 2.90411 0.00000 -0.00027 0.00048 0.00020 2.90431 D51 2.30899 0.00000 0.00152 -0.00003 0.00149 2.31048 D52 -0.81577 0.00000 0.00081 0.00031 0.00111 -0.81466 D53 0.02131 -0.00001 -0.00200 0.00014 -0.00187 0.01944 D54 3.06523 -0.00001 -0.00153 0.00024 -0.00129 3.06394 D55 -2.55067 -0.00000 -0.00090 -0.00002 -0.00092 -2.55159 D56 0.49325 0.00000 -0.00042 0.00008 -0.00034 0.49291 D57 1.17596 0.00000 -0.00216 0.00017 -0.00199 1.17397 D58 -2.06330 0.00001 -0.00169 0.00027 -0.00141 -2.06471 D59 -0.23476 -0.00003 -0.00099 -0.00014 -0.00113 -0.23589 D60 -2.57259 0.00000 -0.00072 0.00002 -0.00070 -2.57329 D61 2.28162 -0.00003 0.00012 -0.00024 -0.00012 2.28150 D62 -0.05621 0.00000 0.00039 -0.00008 0.00031 -0.05590 D63 3.12890 0.00001 -0.00002 0.00008 0.00006 3.12896 D64 -0.20711 -0.00000 -0.00008 -0.00007 -0.00015 -0.20726 D65 -0.02970 0.00001 0.00070 -0.00027 0.00044 -0.02926 D66 2.91748 -0.00000 0.00064 -0.00041 0.00023 2.91771 D67 -2.84835 -0.00002 -0.00048 -0.00029 -0.00077 -2.84912 D68 0.46140 -0.00001 -0.00023 -0.00038 -0.00061 0.46079 D69 0.48409 -0.00001 -0.00035 -0.00018 -0.00053 0.48355 D70 -2.48935 0.00000 -0.00010 -0.00027 -0.00037 -2.48972 D71 -0.25185 0.00004 0.00040 0.00042 0.00081 -0.25104 D72 2.71042 0.00003 0.00018 0.00051 0.00068 2.71110 D73 2.79504 -0.00001 0.00051 -0.00024 0.00027 2.79531 D74 -0.24593 -0.00002 0.00002 -0.00035 -0.00033 -0.24626 D75 -0.04759 -0.00003 -0.00052 -0.00038 -0.00090 -0.04849 D76 3.07607 -0.00001 -0.00018 -0.00005 -0.00023 3.07584 D77 1.28777 0.00001 0.00032 -0.00045 -0.00012 1.28765 D78 -1.87176 0.00003 0.00067 -0.00012 0.00055 -1.87121 D79 -2.66605 -0.00002 -0.00013 -0.00048 -0.00061 -2.66666 D80 0.45761 -0.00000 0.00021 -0.00015 0.00006 0.45767 D81 0.00781 -0.00003 -0.00016 -0.00028 -0.00044 0.00738 D82 3.13926 -0.00002 -0.00041 -0.00010 -0.00051 3.13875 D83 -3.12182 -0.00000 -0.00024 0.00015 -0.00009 -3.12191 D84 0.00963 0.00000 -0.00048 0.00033 -0.00015 0.00947 D85 -2.95218 0.00000 0.00023 -0.00001 0.00023 -2.95196 D86 0.18992 0.00000 0.00023 0.00001 0.00024 0.19016 D87 0.19998 -0.00000 0.00049 -0.00019 0.00030 0.20028 D88 -2.94110 -0.00000 0.00049 -0.00018 0.00031 -2.94079 D89 -3.13208 0.00000 -0.00001 0.00003 0.00002 -3.13206 D90 0.02171 0.00000 -0.00009 0.00012 0.00003 0.02174 D91 0.00901 0.00000 -0.00001 0.00001 0.00000 0.00901 D92 -3.12039 0.00000 -0.00009 0.00010 0.00002 -3.12038 D93 3.13408 -0.00000 0.00001 -0.00003 -0.00002 3.13406 D94 -0.00629 -0.00000 0.00013 -0.00013 0.00000 -0.00629 D95 -0.00701 -0.00000 0.00001 -0.00001 -0.00001 -0.00702 D96 3.13580 -0.00000 0.00013 -0.00011 0.00002 3.13582 D97 -0.00485 0.00000 -0.00002 0.00002 0.00000 -0.00485 D98 -3.14021 0.00000 -0.00001 0.00001 0.00000 -3.14021 D99 3.12476 -0.00000 0.00006 -0.00007 -0.00001 3.12474 D100 -0.01060 -0.00000 0.00007 -0.00008 -0.00001 -0.01062 D101 -0.00141 -0.00000 0.00005 -0.00005 0.00000 -0.00141 D102 -3.13982 -0.00000 0.00009 -0.00007 0.00002 -3.13980 D103 3.13396 -0.00000 0.00004 -0.00004 0.00000 3.13396 D104 -0.00445 -0.00000 0.00008 -0.00006 0.00002 -0.00443 D105 0.00338 0.00000 -0.00005 0.00004 -0.00001 0.00337 D106 -3.14000 0.00000 -0.00003 0.00002 -0.00001 -3.14001 D107 -3.14140 0.00000 -0.00009 0.00006 -0.00003 -3.14143 D108 -0.00159 -0.00000 -0.00007 0.00004 -0.00003 -0.00162 D109 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00090 D110 3.14126 0.00000 -0.00010 0.00009 -0.00001 3.14124 D111 -3.13891 0.00000 -0.00000 0.00001 0.00001 -3.13890 D112 0.00146 0.00000 -0.00013 0.00011 -0.00002 0.00144 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.009121 0.000006 NO RMS Displacement 0.001311 0.000004 NO Predicted change in Energy=-6.665295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731531 5.239560 7.315456 2 9 0 -1.081641 8.018173 3.891311 3 9 0 3.943527 9.706961 4.065829 4 8 0 3.113537 5.632376 4.849363 5 1 0 3.279018 5.419381 3.909420 6 7 0 5.207703 7.486572 0.926094 7 7 0 4.343944 6.052130 2.432269 8 7 0 4.955724 7.084499 3.060501 9 7 0 2.067964 7.504661 8.474016 10 7 0 -0.545243 9.412330 15.371517 11 6 0 4.519320 6.342065 1.155599 12 6 0 5.459833 7.926806 2.148253 13 6 0 4.960796 7.153204 4.511875 14 6 0 3.562983 6.916059 5.053820 15 6 0 2.451028 8.030379 4.956732 16 6 0 1.092629 7.560238 4.619970 17 6 0 0.153335 8.436302 4.214178 18 6 0 0.396878 9.854823 4.355518 19 6 0 1.686863 10.264614 4.333224 20 6 0 2.694557 9.394145 4.473013 21 6 0 3.121305 7.537234 6.307453 22 6 0 2.340278 6.871173 7.369957 23 6 0 1.070413 5.464260 8.880903 24 6 0 1.347561 6.719779 9.346605 25 6 0 0.942622 7.281756 10.649912 26 6 0 0.410849 6.470159 11.660031 27 6 0 0.024379 7.012878 12.874836 28 6 0 0.172111 8.386876 13.098030 29 6 0 0.708875 9.207673 12.100060 30 6 0 1.089713 8.653576 10.888031 31 6 0 -0.224601 8.953724 14.355423 32 1 0 4.137419 5.704861 0.371382 33 1 0 5.989431 8.829161 2.414120 34 1 0 0.855789 6.508902 4.717156 35 1 0 -0.441225 10.493172 4.630314 36 1 0 3.767976 8.309093 6.711797 37 1 0 0.513250 4.671888 9.358682 38 1 0 0.304799 5.401860 11.508333 39 1 0 -0.385010 6.377235 13.651475 40 1 0 0.823940 10.271250 12.275113 41 1 0 1.505727 9.282985 10.110665 42 1 0 5.361552 8.118738 4.806258 43 1 0 5.603561 6.362485 4.906505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230621 0.000000 3 F 5.950687 5.304222 0.000000 4 O 2.854095 4.920306 4.231437 0.000000 5 H 3.745415 5.076357 4.341588 0.977877 0.000000 6 N 7.612935 6.973590 4.047988 4.818259 4.110151 7 N 5.597364 5.952403 4.023263 2.744529 1.927800 8 N 5.648351 6.165369 2.985387 2.949974 2.510902 9 N 2.566346 5.584343 5.272567 4.211506 5.162420 10 N 9.353921 11.576983 12.167762 11.763947 12.725891 11 C 6.850629 6.454783 4.485923 4.015443 3.158041 12 C 6.915311 6.770338 3.024109 4.250355 3.760964 13 C 4.685110 6.135496 2.784864 2.416441 2.489473 14 C 3.358551 4.913107 2.984975 1.375372 1.905343 15 C 3.724235 3.689854 2.414992 2.490154 2.932532 16 C 3.613777 2.338397 3.611524 2.802381 3.141409 17 C 4.725229 1.343220 4.000267 4.126531 4.354835 18 C 5.642977 2.403079 3.561531 5.045115 5.308379 19 C 5.843532 3.592547 2.339873 4.874364 5.117700 20 C 5.125181 4.060954 1.350399 3.803694 4.056844 21 C 2.868249 4.871735 3.226243 2.398869 3.203239 22 C 1.742328 5.012596 4.639974 2.913064 3.868365 23 C 1.714115 6.004152 7.031375 4.522823 5.440183 24 C 2.542449 6.111226 6.599158 4.952403 5.914773 25 C 3.988927 7.093563 7.631329 6.409344 7.373019 26 C 4.704669 8.060824 8.979343 7.375066 8.330817 27 C 6.079945 9.107009 10.010814 8.709586 9.670088 28 C 6.765764 9.299006 9.876581 9.180401 10.143444 29 C 6.299538 8.485542 8.675317 8.434320 9.383143 30 C 4.983044 7.353408 7.469693 7.049044 7.997130 31 C 8.196499 10.540750 11.127281 10.608473 11.570908 32 H 7.363761 6.706706 5.450077 4.594117 3.651858 33 H 7.418763 7.269102 2.772075 4.941722 4.605308 34 H 3.021475 2.591053 4.492876 2.425531 2.776965 35 H 6.287392 2.661180 4.490303 6.025915 6.332713 36 H 3.732767 5.617700 2.997665 3.325923 4.054976 37 H 2.445656 6.605562 8.070505 5.293202 6.156515 38 H 4.431943 8.172291 9.336225 7.230769 8.160255 39 H 6.776370 9.921632 11.032131 9.501148 10.452283 40 H 7.123190 8.887955 8.800147 9.050038 9.977619 41 H 4.920718 6.853801 6.531666 6.602522 7.518473 42 H 5.269041 6.508607 2.254214 3.352227 3.525308 43 H 4.696449 6.961598 3.827267 2.595486 2.699468 6 7 8 9 10 6 N 0.000000 7 N 2.252170 0.000000 8 N 2.186515 1.354524 0.000000 9 N 8.174926 6.617600 6.149946 0.000000 10 N 15.667647 14.234438 13.683587 7.618634 0.000000 11 C 1.355153 1.320873 2.090528 7.805126 15.400281 12 C 1.323271 2.200065 1.340076 7.190150 14.598714 13 C 3.609699 2.432618 1.453008 4.918389 12.383535 14 C 4.479811 2.868589 2.437503 3.778792 11.382608 15 C 4.913351 3.724179 3.280836 3.576926 10.924980 16 C 5.530278 4.198985 4.193063 3.975932 11.032164 17 C 6.104107 5.140105 5.120673 4.762350 11.221714 18 C 6.365029 5.808502 5.489522 5.027705 11.065064 19 C 5.632260 5.330921 4.734808 4.990865 11.293919 20 C 4.747143 4.249021 3.527398 4.468869 11.369873 21 C 5.771884 4.326365 3.756696 2.409270 9.955743 22 C 7.079845 5.391314 5.045540 1.301694 8.877425 23 C 9.191621 7.255789 7.183168 2.307358 7.766960 24 C 9.294819 7.565190 7.257201 1.377110 6.865283 25 C 10.620051 8.978341 8.587378 2.459797 5.389494 26 C 11.800861 10.039700 9.746037 3.737234 4.831729 27 C 13.033176 11.341467 10.983828 4.877019 3.509310 28 C 13.203173 11.688186 11.195139 5.074847 2.595167 29 C 12.167956 10.799877 10.210643 4.230316 3.509577 30 C 10.842506 9.426423 8.870078 2.846832 4.832229 31 C 14.560540 13.093985 12.566027 6.476619 1.159991 32 H 2.151211 2.100121 3.131196 8.554215 16.145486 33 H 2.151247 3.227981 2.128428 7.338565 14.523643 34 H 5.853815 4.194827 4.459292 4.071228 11.131406 35 H 7.394002 6.888548 6.573464 5.477342 10.795948 36 H 6.018614 4.872368 4.030178 2.577318 9.737132 37 H 10.053302 8.034580 8.076098 3.350280 7.729579 38 H 11.847712 9.955525 9.789190 4.091162 5.632995 39 H 13.944332 12.179461 11.882441 5.839029 3.492281 40 H 12.480867 11.272665 10.589434 4.863122 3.492867 41 H 10.064197 8.800662 8.151112 2.481364 5.647989 42 H 3.934333 3.307902 2.069303 4.967621 12.173262 43 H 4.154991 2.793707 2.085360 5.150937 12.515024 11 12 13 14 15 11 C 0.000000 12 C 2.093163 0.000000 13 C 3.481011 2.536574 0.000000 14 C 4.054649 3.614135 1.517835 0.000000 15 C 4.645088 4.117182 2.695601 1.577206 0.000000 16 C 5.022750 5.031523 3.891025 2.589564 1.476377 17 C 5.727352 5.717216 4.984641 3.826466 2.448583 18 C 6.290745 5.850025 5.305897 4.375864 2.812399 19 C 5.788479 4.947196 4.520113 3.905369 2.442236 20 C 4.863146 3.899275 3.187344 2.689314 1.467361 21 C 5.470327 4.787424 2.599097 1.467152 1.586478 22 C 6.606544 6.173506 3.887838 2.619449 2.679492 23 C 8.505635 8.405934 6.089008 4.792410 4.887759 24 C 8.791774 8.377587 6.051275 4.834731 4.712356 25 C 10.189100 9.648808 7.337420 6.190013 5.937004 26 C 11.280028 10.866830 8.500865 7.333267 7.178498 27 C 12.569606 12.059810 9.712210 8.584835 8.343878 28 C 12.872496 12.168373 9.908356 8.852719 8.461755 29 C 11.937857 11.101833 8.937574 7.940209 7.446358 30 C 10.574759 9.798463 7.608664 6.570696 6.117341 31 C 14.267477 13.504901 11.270565 10.247814 9.815648 32 H 1.080219 3.137370 4.463108 4.870545 5.410858 33 H 3.151309 1.079539 2.875326 4.063942 4.429810 34 H 5.112140 5.459573 4.160330 2.758264 2.217449 35 H 7.342502 6.897054 6.352263 5.385980 3.812745 36 H 5.941805 4.882055 2.756547 2.175190 2.211851 37 H 9.280553 9.330245 7.030586 5.733151 5.866142 38 H 11.217186 10.980020 8.584634 7.387104 7.378272 39 H 13.423882 12.995672 10.616594 9.476110 9.293792 40 H 12.358719 11.381618 9.332934 8.420615 7.824809 41 H 9.895653 8.993007 6.915194 5.950321 5.387545 42 H 4.146472 2.666737 1.086058 2.177745 2.915749 43 H 3.904522 3.174227 1.092757 2.119459 3.566912 16 17 18 19 20 16 C 0.000000 17 C 1.347008 0.000000 18 C 2.412286 1.446199 0.000000 19 C 2.783699 2.389268 1.353694 0.000000 20 C 2.439463 2.728052 2.346350 1.338919 0.000000 21 C 2.638874 3.741521 4.074773 3.659755 2.644882 22 C 3.097396 4.146238 4.665385 4.600449 3.857872 23 C 4.748597 5.608244 6.341121 6.641144 6.124650 24 C 4.807540 5.542061 5.970197 6.149388 5.720011 25 C 6.038232 6.585941 6.821869 7.025089 6.759107 26 C 7.156505 7.705373 8.050594 8.349144 8.088155 27 C 8.341677 8.777800 8.988559 9.289606 9.131862 28 C 8.567858 8.884010 8.867746 9.090776 9.042580 29 C 7.668967 7.942970 7.777794 7.899198 7.883499 30 C 6.362703 6.742724 6.678079 6.776248 6.654053 31 C 9.922497 10.161467 10.059638 10.286720 10.313946 32 H 5.546501 6.172583 6.862009 6.518647 5.702284 33 H 5.518569 6.120013 6.008133 4.924995 3.926123 34 H 1.082057 2.112180 3.396553 3.865677 3.430058 35 H 3.309821 2.181143 1.088769 2.160847 3.326520 36 H 3.477643 4.395442 4.393818 3.716544 2.709560 37 H 5.579753 6.384848 7.204722 7.609940 7.136356 38 H 7.261461 7.901613 8.426157 8.777168 8.434750 39 H 9.227730 9.674304 9.955893 10.306997 10.140495 40 H 8.125454 8.294301 7.942027 7.988635 8.071016 41 H 5.769422 6.108551 5.888825 5.863040 5.762707 42 H 4.309330 5.251374 5.278745 4.281574 2.974992 43 H 4.676027 5.872394 6.293613 5.558398 4.223883 21 22 23 24 25 21 C 0.000000 22 C 1.477347 0.000000 23 C 3.889219 2.423824 0.000000 24 C 3.612595 2.217103 1.367486 0.000000 25 C 4.865067 3.588889 2.539491 1.475941 0.000000 26 C 6.093875 4.721043 3.028269 2.508322 1.400648 27 C 7.279864 5.973873 4.409524 3.779568 2.421932 28 C 7.451951 6.309448 5.208915 4.270139 2.794327 29 C 6.493418 5.522190 4.950436 3.765508 2.422132 30 C 5.133739 4.137357 3.768378 2.486373 1.400080 31 C 8.830139 7.727377 6.619954 5.705301 4.229504 32 H 6.295000 7.319157 9.048556 9.453465 10.878488 33 H 5.005324 6.458355 8.794236 8.605568 9.782280 34 H 2.952808 3.061421 4.298154 4.660269 5.983513 35 H 4.923615 5.325531 6.755925 6.299338 6.961593 36 H 1.085100 2.130518 4.480507 3.914912 4.954472 37 H 4.931750 3.482803 1.080073 2.211353 2.943306 38 H 6.288218 4.840270 2.737416 2.738126 2.162803 39 H 8.220371 6.865031 5.070516 4.653069 3.404431 40 H 6.954545 6.157952 5.889700 4.632849 3.404767 41 H 4.485772 3.744969 4.035402 2.679333 2.147740 42 H 2.758702 4.154162 6.485589 6.219643 7.373992 43 H 3.082902 4.120240 6.095251 6.160818 7.453599 26 27 28 29 30 26 C 0.000000 27 C 1.385515 0.000000 28 C 2.408037 1.399826 0.000000 29 C 2.788624 2.426095 1.399202 0.000000 30 C 2.413327 2.788229 2.407742 1.386028 0.000000 31 C 3.719816 2.453775 1.435177 2.454084 3.720258 32 H 11.912456 13.227410 13.597223 12.711668 11.339460 33 H 11.053160 12.178149 12.173035 11.038341 9.790058 34 H 6.957226 8.215411 8.615872 7.862075 6.537128 35 H 8.144175 8.961104 8.747279 7.666312 6.699769 36 H 6.255957 7.326510 7.329412 6.260905 4.973198 37 H 2.922409 4.252360 5.282068 5.303468 4.304075 38 H 1.084215 2.131043 3.384533 3.872677 3.402135 39 H 2.146596 1.083887 2.157625 3.408057 3.872100 40 H 3.872630 3.408219 2.157067 1.084012 2.147441 41 H 3.392828 3.871488 3.392034 2.144374 1.083292 42 H 8.614028 9.737058 9.785484 8.719675 7.451351 43 H 8.519740 9.749081 10.034934 9.154250 7.835980 31 32 33 34 35 31 C 0.000000 32 H 15.004524 0.000000 33 H 13.461962 4.167010 0.000000 34 H 10.002029 5.504665 6.086202 0.000000 35 H 9.848583 7.875938 7.002413 4.190966 0.000000 36 H 8.647615 6.864355 4.865733 3.962336 5.178817 37 H 6.621629 9.745420 9.772330 5.003570 7.560148 38 H 4.582786 11.781871 11.259048 6.902841 8.589829 39 H 2.675738 14.045118 13.150042 9.021030 9.915919 40 H 2.676378 13.173074 11.225022 8.442689 7.751958 41 H 4.595696 10.704317 8.918877 6.099827 5.940490 42 H 11.094542 5.195520 2.573180 4.785542 6.272249 43 H 11.400178 4.811381 3.527800 4.753802 7.326548 36 37 38 39 40 36 H 0.000000 37 H 5.552342 0.000000 38 H 6.591840 2.279761 0.000000 39 H 8.314957 4.705651 2.453620 0.000000 40 H 6.593019 6.320994 4.956655 4.303405 0.000000 41 H 4.197444 4.776265 4.296375 4.955362 2.475145 42 H 2.491345 7.490753 8.824397 10.690822 9.000391 43 H 3.227652 6.970744 8.519614 10.598949 9.613513 41 42 43 41 H 0.000000 42 H 6.660299 0.000000 43 H 7.239119 1.775681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259904 0.0643779 0.0619588 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9263337202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8921843730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.001188 0.001063 -0.000665 Rot= 1.000000 -0.000025 0.000013 0.000056 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1356. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3224 3098. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31475999 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014741 0.000049350 -0.000032879 2 9 -0.000004507 0.000012315 0.000000139 3 9 0.000002703 0.000032934 -0.000019748 4 8 -0.000002803 0.000122283 0.000132517 5 1 0.000032433 -0.000037382 -0.000106253 6 7 -0.000034182 -0.000080909 0.000128954 7 7 0.000012981 -0.000009064 -0.000029787 8 7 0.000059988 -0.000013961 0.000121559 9 7 -0.000010330 -0.000037698 -0.000015077 10 7 0.000011188 -0.000041153 -0.000052462 11 6 -0.000003826 0.000053025 -0.000103808 12 6 -0.000012683 0.000042011 -0.000072116 13 6 -0.000043680 0.000016206 -0.000003429 14 6 -0.000006891 -0.000141190 -0.000019733 15 6 -0.000026012 0.000098181 -0.000014845 16 6 -0.000016423 -0.000076995 -0.000008552 17 6 0.000028305 0.000043364 0.000032985 18 6 0.000036033 -0.000053706 -0.000030990 19 6 -0.000045155 0.000028169 0.000054116 20 6 -0.000000417 -0.000030064 -0.000000151 21 6 -0.000009707 0.000011558 -0.000025845 22 6 0.000004183 -0.000037732 0.000029174 23 6 0.000009966 0.000006561 0.000017875 24 6 -0.000000356 0.000027251 -0.000011233 25 6 0.000003420 -0.000014355 0.000010076 26 6 -0.000000162 0.000051549 0.000013878 27 6 0.000030014 0.000011433 -0.000069773 28 6 -0.000009933 0.000003151 0.000023499 29 6 -0.000009332 -0.000081571 -0.000012679 30 6 -0.000004312 0.000005697 0.000003044 31 6 -0.000014687 0.000063385 0.000070780 32 1 0.000000197 -0.000007771 -0.000018187 33 1 0.000009388 0.000018511 -0.000014284 34 1 -0.000005837 -0.000003146 0.000000523 35 1 -0.000014809 0.000012653 -0.000016975 36 1 0.000001341 0.000014902 0.000024223 37 1 -0.000008669 -0.000011931 0.000013831 38 1 0.000004601 -0.000028290 -0.000013295 39 1 -0.000008271 -0.000001446 0.000023055 40 1 -0.000004195 0.000016860 0.000013665 41 1 0.000007608 -0.000004885 -0.000015609 42 1 0.000006507 0.000003517 -0.000005235 43 1 0.000021583 -0.000031618 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141190 RMS 0.000040831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115611 RMS 0.000021988 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -7.60D-07 DEPred=-6.67D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.39D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00417 0.01053 0.01090 0.01133 Eigenvalues --- 0.01362 0.01460 0.01537 0.01630 0.01787 Eigenvalues --- 0.01805 0.01825 0.01863 0.01910 0.02060 Eigenvalues --- 0.02099 0.02110 0.02153 0.02155 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02217 0.02217 Eigenvalues --- 0.02298 0.02377 0.02410 0.02433 0.02483 Eigenvalues --- 0.02519 0.02609 0.02678 0.02888 0.03171 Eigenvalues --- 0.03737 0.04635 0.05267 0.05718 0.06596 Eigenvalues --- 0.07338 0.08622 0.09181 0.10896 0.12141 Eigenvalues --- 0.12862 0.15779 0.15872 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16089 Eigenvalues --- 0.16555 0.17680 0.18015 0.20401 0.20908 Eigenvalues --- 0.22017 0.22675 0.22992 0.23078 0.23326 Eigenvalues --- 0.23865 0.24139 0.24209 0.24467 0.24638 Eigenvalues --- 0.24884 0.24993 0.25001 0.25748 0.26221 Eigenvalues --- 0.28600 0.30159 0.30365 0.31114 0.31938 Eigenvalues --- 0.33094 0.33469 0.34191 0.34597 0.35009 Eigenvalues --- 0.35040 0.35105 0.35197 0.35324 0.35379 Eigenvalues --- 0.35401 0.35431 0.35579 0.35707 0.35749 Eigenvalues --- 0.35922 0.35976 0.36572 0.38857 0.40299 Eigenvalues --- 0.41941 0.42552 0.43603 0.45849 0.46376 Eigenvalues --- 0.46683 0.47774 0.48067 0.48434 0.49431 Eigenvalues --- 0.50463 0.51043 0.52209 0.52426 0.54306 Eigenvalues --- 0.55341 0.56022 0.57496 0.59288 0.60560 Eigenvalues --- 0.62822 0.66416 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.01796883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27631 0.05421 -0.28173 -0.33546 0.30507 RFO-DIIS coefs: 0.10194 -0.15396 0.03345 0.01645 -0.01629 Iteration 1 RMS(Cart)= 0.00094738 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29252 -0.00004 -0.00012 -0.00002 -0.00014 3.29239 R2 3.23921 0.00003 0.00001 0.00006 0.00007 3.23927 R3 2.53832 -0.00000 0.00021 -0.00011 0.00011 2.53842 R4 2.55188 0.00002 -0.00015 0.00011 -0.00004 2.55185 R5 1.84792 0.00012 0.00008 0.00008 0.00015 1.84808 R6 2.59908 -0.00009 -0.00014 -0.00009 -0.00023 2.59884 R7 2.56087 -0.00008 -0.00005 -0.00008 -0.00012 2.56075 R8 2.50062 -0.00004 0.00007 -0.00008 -0.00001 2.50061 R9 2.55968 0.00007 -0.00011 0.00016 0.00005 2.55973 R10 2.49609 0.00004 0.00005 0.00001 0.00006 2.49615 R11 2.53238 0.00004 -0.00007 0.00009 0.00003 2.53240 R12 2.74579 -0.00001 -0.00003 -0.00000 -0.00003 2.74576 R13 2.45985 -0.00003 0.00001 -0.00003 -0.00002 2.45983 R14 2.60236 -0.00003 -0.00013 0.00003 -0.00010 2.60226 R15 2.19206 -0.00006 -0.00003 -0.00001 -0.00004 2.19203 R16 2.04132 0.00002 0.00002 0.00001 0.00004 2.04135 R17 2.04003 0.00001 0.00002 0.00000 0.00002 2.04006 R18 2.86829 0.00001 -0.00018 0.00014 -0.00004 2.86825 R19 2.05235 0.00000 0.00003 -0.00003 -0.00000 2.05235 R20 2.06501 0.00004 0.00011 -0.00002 0.00009 2.06510 R21 2.98049 0.00007 0.00077 -0.00001 0.00075 2.98124 R22 2.77252 0.00001 -0.00004 -0.00002 -0.00007 2.77245 R23 2.78995 0.00003 -0.00008 -0.00000 -0.00008 2.78987 R24 2.77291 0.00002 0.00001 -0.00009 -0.00009 2.77282 R25 2.99801 0.00000 -0.00026 0.00011 -0.00015 2.99786 R26 2.54548 0.00001 -0.00004 0.00006 0.00001 2.54549 R27 2.04479 0.00000 0.00002 -0.00002 0.00000 2.04479 R28 2.73292 -0.00004 -0.00018 -0.00003 -0.00021 2.73271 R29 2.55811 -0.00004 0.00010 -0.00001 0.00009 2.55821 R30 2.05748 0.00001 0.00000 0.00003 0.00003 2.05750 R31 2.53019 0.00002 0.00016 -0.00001 0.00015 2.53034 R32 2.79178 -0.00001 -0.00001 0.00002 0.00001 2.79179 R33 2.05054 0.00002 0.00008 -0.00002 0.00006 2.05060 R34 2.58417 -0.00000 0.00001 0.00001 0.00001 2.58419 R35 2.04104 0.00002 0.00003 -0.00000 0.00003 2.04108 R36 2.78912 -0.00001 0.00000 -0.00001 -0.00000 2.78912 R37 2.64684 -0.00003 -0.00006 0.00001 -0.00004 2.64680 R38 2.64577 -0.00002 -0.00017 0.00009 -0.00008 2.64569 R39 2.61824 -0.00001 0.00008 -0.00007 0.00002 2.61826 R40 2.04887 0.00003 0.00006 -0.00000 0.00006 2.04893 R41 2.64529 -0.00001 -0.00011 0.00007 -0.00005 2.64524 R42 2.04825 0.00002 0.00002 0.00001 0.00004 2.04829 R43 2.64411 -0.00002 -0.00007 0.00002 -0.00005 2.64406 R44 2.71209 0.00003 0.00014 -0.00006 0.00008 2.71217 R45 2.61921 0.00000 0.00012 -0.00008 0.00005 2.61926 R46 2.04849 0.00002 0.00000 0.00003 0.00003 2.04852 R47 2.04713 0.00001 0.00006 -0.00002 0.00003 2.04716 A1 1.55423 -0.00000 -0.00011 0.00006 -0.00005 1.55417 A2 1.86595 0.00001 0.00027 -0.00014 0.00013 1.86608 A3 1.79399 0.00009 -0.00022 0.00032 0.00009 1.79408 A4 1.79365 0.00003 -0.00016 0.00021 0.00005 1.79371 A5 1.91053 -0.00005 0.00007 -0.00014 -0.00007 1.91046 A6 2.09543 0.00004 -0.00006 0.00006 0.00000 2.09543 A7 2.27699 0.00001 -0.00004 0.00008 0.00004 2.27703 A8 1.94926 0.00002 -0.00001 0.00003 0.00002 1.94928 A9 2.00041 -0.00005 0.00022 -0.00029 -0.00007 2.00034 A10 2.15896 0.00002 -0.00021 0.00019 -0.00002 2.15894 A11 2.12382 0.00003 -0.00001 0.00010 0.00009 2.12391 A12 1.92617 -0.00002 0.00009 -0.00010 -0.00001 1.92616 A13 2.21307 -0.00001 -0.00017 0.00006 -0.00011 2.21296 A14 2.14395 0.00003 0.00008 0.00004 0.00012 2.14407 A15 1.92415 0.00003 0.00006 0.00003 0.00010 1.92425 A16 1.89028 -0.00002 0.00003 -0.00006 -0.00003 1.89025 A17 1.90558 -0.00001 -0.00022 0.00006 -0.00015 1.90542 A18 1.96269 -0.00001 -0.00000 0.00004 0.00004 1.96273 A19 1.87517 0.00000 0.00014 -0.00008 0.00006 1.87523 A20 1.90537 0.00001 -0.00002 0.00001 -0.00001 1.90536 A21 1.97544 -0.00001 0.00001 0.00002 0.00002 1.97546 A22 2.00411 -0.00001 0.00005 -0.00009 -0.00004 2.00406 A23 2.00844 0.00000 -0.00008 0.00004 -0.00004 2.00840 A24 2.11402 0.00002 -0.00004 0.00005 0.00001 2.11403 A25 2.11318 -0.00000 0.00024 -0.00006 0.00018 2.11336 A26 2.02387 -0.00004 -0.00032 -0.00008 -0.00040 2.02348 A27 2.16509 0.00004 -0.00009 0.00019 0.00010 2.16519 A28 1.95354 0.00001 0.00009 0.00008 0.00016 1.95371 A29 2.07596 -0.00001 0.00034 -0.00012 0.00022 2.07618 A30 2.09375 0.00000 0.00001 -0.00011 -0.00010 2.09365 A31 2.09810 -0.00003 -0.00008 -0.00007 -0.00015 2.09795 A32 2.08323 0.00002 0.00013 0.00002 0.00015 2.08338 A33 2.10173 0.00001 -0.00005 0.00005 0.00000 2.10173 A34 2.10724 0.00001 -0.00024 0.00012 -0.00012 2.10712 A35 2.07562 -0.00003 -0.00001 -0.00008 -0.00010 2.07553 A36 2.08410 0.00003 0.00022 -0.00001 0.00022 2.08432 A37 2.04406 0.00002 0.00019 0.00009 0.00028 2.04434 A38 2.06022 -0.00001 0.00005 -0.00011 -0.00006 2.06016 A39 2.16544 -0.00001 -0.00025 0.00007 -0.00019 2.16525 A40 2.11609 -0.00000 -0.00025 -0.00007 -0.00032 2.11577 A41 2.05804 0.00005 -0.00001 0.00001 -0.00000 2.05804 A42 2.11065 -0.00004 -0.00017 -0.00003 -0.00019 2.11045 A43 2.11033 -0.00001 0.00021 0.00003 0.00024 2.11058 A44 2.19296 -0.00003 0.00007 -0.00002 0.00005 2.19302 A45 2.02657 0.00003 -0.00009 0.00009 0.00000 2.02658 A46 2.12834 -0.00002 0.00013 -0.00006 0.00007 2.12841 A47 1.92616 0.00002 -0.00025 0.00009 -0.00016 1.92600 A48 1.94740 -0.00001 -0.00008 -0.00006 -0.00014 1.94726 A49 1.99235 0.00001 0.00010 -0.00004 0.00006 1.99241 A50 2.19495 0.00001 0.00005 0.00002 0.00008 2.19503 A51 2.09577 -0.00002 -0.00015 0.00002 -0.00013 2.09563 A52 1.93179 -0.00001 0.00010 -0.00008 0.00002 1.93181 A53 2.10224 0.00001 -0.00019 0.00014 -0.00005 2.10219 A54 2.24909 0.00000 0.00009 -0.00006 0.00003 2.24912 A55 1.99711 -0.00001 -0.00008 0.00003 -0.00005 1.99706 A56 2.07834 -0.00001 -0.00003 -0.00001 -0.00004 2.07831 A57 2.20769 0.00001 0.00011 -0.00002 0.00008 2.20777 A58 2.11807 0.00001 0.00009 -0.00002 0.00007 2.11814 A59 2.08798 -0.00001 -0.00002 -0.00001 -0.00003 2.08794 A60 2.07714 -0.00001 -0.00007 0.00003 -0.00004 2.07710 A61 2.10744 0.00000 0.00003 -0.00001 0.00002 2.10746 A62 2.10269 -0.00001 -0.00004 -0.00002 -0.00006 2.10264 A63 2.07299 0.00001 0.00000 0.00003 0.00003 2.07303 A64 2.08845 0.00002 0.00006 0.00000 0.00006 2.08851 A65 2.09889 0.00001 0.00002 0.00003 0.00004 2.09893 A66 2.09583 -0.00002 -0.00007 -0.00003 -0.00010 2.09573 A67 2.09735 -0.00004 -0.00011 -0.00001 -0.00012 2.09723 A68 2.09232 0.00002 0.00007 -0.00000 0.00007 2.09239 A69 2.09351 0.00001 0.00004 0.00001 0.00005 2.09356 A70 2.08817 0.00003 0.00006 0.00003 0.00009 2.08826 A71 2.09567 -0.00003 -0.00005 -0.00004 -0.00009 2.09557 A72 2.09935 -0.00000 -0.00001 0.00001 0.00000 2.09935 A73 2.10780 -0.00001 0.00003 -0.00004 -0.00002 2.10778 A74 2.08012 -0.00001 -0.00003 -0.00002 -0.00005 2.08007 A75 2.09527 0.00002 0.00001 0.00006 0.00007 2.09533 A76 3.14200 -0.00003 0.00027 -0.00044 -0.00017 3.14183 A77 3.14144 -0.00000 0.00005 -0.00008 -0.00003 3.14141 D1 0.00655 -0.00001 -0.00010 -0.00005 -0.00015 0.00640 D2 3.13177 -0.00000 0.00011 0.00007 0.00018 3.13195 D3 -0.00755 0.00001 0.00009 0.00007 0.00016 -0.00739 D4 3.12292 0.00000 0.00011 -0.00008 0.00002 3.12294 D5 -0.85139 -0.00000 0.00094 -0.00002 0.00092 -0.85048 D6 1.67682 0.00002 0.00094 -0.00003 0.00090 1.67772 D7 2.89898 0.00001 0.00061 0.00001 0.00062 2.89960 D8 -0.00770 -0.00001 -0.00006 -0.00011 -0.00016 -0.00786 D9 3.13448 0.00000 -0.00001 0.00005 0.00004 3.13452 D10 0.00661 0.00001 0.00014 0.00014 0.00028 0.00690 D11 -3.13284 0.00001 0.00022 -0.00011 0.00011 -3.13273 D12 -0.00100 -0.00000 0.00014 0.00006 0.00020 -0.00080 D13 3.11959 -0.00001 -0.00098 0.00011 -0.00086 3.11872 D14 0.00550 0.00001 -0.00005 0.00003 -0.00002 0.00548 D15 -3.13667 -0.00000 -0.00009 -0.00012 -0.00021 -3.13688 D16 -0.00376 -0.00000 -0.00018 -0.00013 -0.00032 -0.00408 D17 3.13579 -0.00000 -0.00025 0.00010 -0.00015 3.13564 D18 -3.12146 0.00001 0.00108 -0.00019 0.00089 -3.12057 D19 0.01810 0.00001 0.00101 0.00004 0.00106 0.01915 D20 -0.83875 -0.00001 -0.00091 -0.00025 -0.00116 -0.83991 D21 -2.99288 -0.00000 -0.00096 -0.00028 -0.00124 -2.99412 D22 1.21739 0.00001 -0.00083 -0.00029 -0.00112 1.21627 D23 2.27680 -0.00002 -0.00229 -0.00019 -0.00247 2.27433 D24 0.12267 -0.00002 -0.00234 -0.00022 -0.00256 0.12012 D25 -1.95024 -0.00001 -0.00221 -0.00023 -0.00244 -1.95268 D26 -0.00359 0.00001 0.00007 0.00001 0.00009 -0.00350 D27 -3.12983 0.00000 -0.00012 -0.00010 -0.00022 -3.13004 D28 -0.00249 0.00000 0.00000 0.00004 0.00004 -0.00245 D29 -3.13469 -0.00000 0.00006 0.00004 0.00009 -3.13459 D30 1.17816 0.00001 -0.00041 0.00020 -0.00021 1.17795 D31 -1.30701 -0.00000 -0.00044 0.00027 -0.00017 -1.30718 D32 -2.61290 0.00001 -0.00018 0.00021 0.00002 -2.61288 D33 -2.99363 0.00001 -0.00033 0.00018 -0.00015 -2.99378 D34 0.80439 -0.00001 -0.00036 0.00025 -0.00012 0.80427 D35 -0.50151 0.00000 -0.00011 0.00018 0.00007 -0.50143 D36 -0.89664 0.00001 -0.00026 0.00016 -0.00011 -0.89675 D37 2.90137 -0.00000 -0.00030 0.00022 -0.00007 2.90130 D38 1.59548 0.00001 -0.00004 0.00016 0.00012 1.59560 D39 -0.03222 -0.00000 -0.00078 0.00021 -0.00057 -0.03279 D40 -2.58275 -0.00002 -0.00020 -0.00016 -0.00036 -2.58310 D41 2.44300 0.00001 -0.00075 0.00018 -0.00058 2.44243 D42 -0.10752 -0.00000 -0.00018 -0.00019 -0.00037 -0.10788 D43 0.08066 0.00001 0.00036 0.00002 0.00038 0.08104 D44 2.67814 -0.00000 0.00012 0.00005 0.00016 2.67830 D45 -2.40010 0.00002 0.00010 0.00002 0.00012 -2.39998 D46 0.19738 0.00001 -0.00014 0.00005 -0.00009 0.19729 D47 -2.87436 -0.00002 0.00113 -0.00026 0.00087 -2.87349 D48 0.28369 -0.00002 0.00085 -0.00013 0.00072 0.28441 D49 -0.25373 0.00001 0.00059 0.00010 0.00069 -0.25304 D50 2.90431 0.00001 0.00030 0.00024 0.00054 2.90485 D51 2.31048 0.00001 0.00128 -0.00017 0.00111 2.31159 D52 -0.81466 0.00001 0.00100 -0.00004 0.00096 -0.81370 D53 0.01944 0.00000 -0.00155 0.00016 -0.00139 0.01805 D54 3.06394 0.00000 -0.00111 0.00027 -0.00085 3.06309 D55 -2.55159 -0.00000 -0.00088 -0.00014 -0.00102 -2.55261 D56 0.49291 0.00000 -0.00044 -0.00003 -0.00048 0.49243 D57 1.17397 0.00000 -0.00171 0.00014 -0.00157 1.17241 D58 -2.06471 0.00000 -0.00127 0.00025 -0.00103 -2.06573 D59 -0.23589 -0.00002 -0.00087 -0.00003 -0.00089 -0.23678 D60 -2.57329 -0.00001 -0.00056 0.00002 -0.00055 -2.57384 D61 2.28150 -0.00002 -0.00007 -0.00026 -0.00033 2.28117 D62 -0.05590 -0.00001 0.00023 -0.00022 0.00001 -0.05589 D63 3.12896 -0.00000 0.00007 -0.00018 -0.00011 3.12884 D64 -0.20726 -0.00000 -0.00010 -0.00003 -0.00013 -0.20738 D65 -0.02926 -0.00000 0.00036 -0.00032 0.00004 -0.02922 D66 2.91771 -0.00000 0.00019 -0.00016 0.00003 2.91774 D67 -2.84912 -0.00000 -0.00073 0.00008 -0.00065 -2.84977 D68 0.46079 -0.00000 -0.00056 -0.00024 -0.00081 0.45998 D69 0.48355 -0.00001 -0.00054 -0.00010 -0.00063 0.48292 D70 -2.48972 -0.00001 -0.00037 -0.00042 -0.00079 -2.49051 D71 -0.25104 0.00002 0.00071 0.00015 0.00087 -0.25017 D72 2.71110 0.00003 0.00057 0.00048 0.00105 2.71215 D73 2.79531 -0.00001 0.00028 0.00002 0.00030 2.79561 D74 -0.24626 -0.00002 -0.00018 -0.00009 -0.00027 -0.24653 D75 -0.04849 -0.00001 -0.00032 -0.00015 -0.00048 -0.04896 D76 3.07584 -0.00000 -0.00011 -0.00003 -0.00013 3.07571 D77 1.28765 -0.00000 0.00028 -0.00023 0.00005 1.28770 D78 -1.87121 0.00000 0.00050 -0.00010 0.00040 -1.87081 D79 -2.66666 -0.00001 -0.00009 -0.00021 -0.00030 -2.66696 D80 0.45767 -0.00000 0.00013 -0.00009 0.00004 0.45771 D81 0.00738 -0.00001 -0.00007 -0.00007 -0.00015 0.00723 D82 3.13875 -0.00000 -0.00014 -0.00007 -0.00021 3.13855 D83 -3.12191 -0.00000 -0.00009 0.00009 0.00001 -3.12190 D84 0.00947 0.00000 -0.00015 0.00009 -0.00005 0.00942 D85 -2.95196 0.00000 0.00020 -0.00012 0.00009 -2.95187 D86 0.19016 0.00000 0.00018 -0.00001 0.00017 0.19034 D87 0.20028 -0.00000 0.00027 -0.00012 0.00015 0.20043 D88 -2.94079 -0.00000 0.00025 -0.00001 0.00023 -2.94055 D89 -3.13206 0.00000 -0.00001 0.00010 0.00009 -3.13197 D90 0.02174 0.00000 0.00003 0.00008 0.00010 0.02184 D91 0.00901 0.00000 0.00001 -0.00001 0.00000 0.00902 D92 -3.12038 0.00000 0.00005 -0.00003 0.00002 -3.12036 D93 3.13406 -0.00000 0.00000 -0.00010 -0.00010 3.13396 D94 -0.00629 -0.00000 -0.00001 -0.00008 -0.00009 -0.00638 D95 -0.00702 -0.00000 -0.00002 0.00000 -0.00001 -0.00703 D96 3.13582 -0.00000 -0.00003 0.00002 -0.00000 3.13581 D97 -0.00485 0.00000 -0.00001 0.00002 0.00001 -0.00484 D98 -3.14021 0.00000 0.00001 -0.00001 -0.00000 -3.14021 D99 3.12474 -0.00000 -0.00004 0.00004 -0.00000 3.12474 D100 -0.01062 -0.00000 -0.00002 0.00000 -0.00002 -0.01063 D101 -0.00141 -0.00000 0.00000 -0.00002 -0.00002 -0.00142 D102 -3.13980 -0.00000 0.00004 -0.00006 -0.00002 -3.13982 D103 3.13396 -0.00000 -0.00002 0.00001 -0.00000 3.13396 D104 -0.00443 -0.00000 0.00002 -0.00003 -0.00001 -0.00444 D105 0.00337 0.00000 -0.00000 0.00001 0.00001 0.00337 D106 -3.14001 0.00000 0.00002 -0.00002 -0.00001 -3.14002 D107 -3.14143 0.00000 -0.00004 0.00005 0.00001 -3.14142 D108 -0.00162 0.00000 -0.00002 0.00002 -0.00000 -0.00162 D109 0.00090 0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14124 0.00000 0.00003 -0.00003 -0.00000 3.14124 D111 -3.13890 0.00000 -0.00001 0.00003 0.00002 -3.13888 D112 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 Item Value Threshold Converged? Maximum Force 0.000116 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.006056 0.000006 NO RMS Displacement 0.000947 0.000004 NO Predicted change in Energy=-2.753323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731140 5.239246 7.315396 2 9 0 -1.080793 8.018096 3.889522 3 9 0 3.944127 9.707950 4.069003 4 8 0 3.113414 5.632319 4.849264 5 1 0 3.279480 5.419100 3.909389 6 7 0 5.205682 7.487606 0.926201 7 7 0 4.345110 6.051255 2.432265 8 7 0 4.955849 7.084207 3.060607 9 7 0 2.068245 7.504095 8.474204 10 7 0 -0.545220 9.412890 15.371330 11 6 0 4.519157 6.342032 1.155572 12 6 0 5.457874 7.927782 2.148361 13 6 0 4.960898 7.152758 4.511971 14 6 0 3.563119 6.915736 5.053993 15 6 0 2.451067 8.030555 4.957274 16 6 0 1.092941 7.560283 4.619777 17 6 0 0.153982 8.436361 4.213214 18 6 0 0.397197 9.854832 4.354458 19 6 0 1.687113 10.265093 4.333833 20 6 0 2.694724 9.394519 4.474318 21 6 0 3.121378 7.536746 6.307645 22 6 0 2.340386 6.870589 7.370124 23 6 0 1.070225 5.463981 8.880962 24 6 0 1.347654 6.719417 9.346738 25 6 0 0.942801 7.281553 10.650000 26 6 0 0.410893 6.470207 11.660219 27 6 0 0.024422 7.013155 12.874930 28 6 0 0.172251 8.387140 13.097988 29 6 0 0.709159 9.207642 12.099891 30 6 0 1.090025 8.653347 10.887933 31 6 0 -0.224488 8.954257 14.355298 32 1 0 4.137809 5.704583 0.371259 33 1 0 5.986226 8.830912 2.414125 34 1 0 0.855984 6.508962 4.716865 35 1 0 -0.441413 10.493168 4.627793 36 1 0 3.768098 8.308498 6.712192 37 1 0 0.512850 4.671686 9.358662 38 1 0 0.304755 5.401869 11.508643 39 1 0 -0.385089 6.377701 13.651687 40 1 0 0.824307 10.271248 12.274818 41 1 0 1.506162 9.282573 10.110458 42 1 0 5.361844 8.118188 4.806432 43 1 0 5.603655 6.361858 4.906389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231213 0.000000 3 F 5.950268 5.304492 0.000000 4 O 2.854294 4.919798 4.231981 0.000000 5 H 3.745742 5.076137 4.342979 0.977959 0.000000 6 N 7.612448 6.970112 4.049525 4.817686 4.109548 7 N 5.597960 5.952519 4.026303 2.744898 1.927974 8 N 5.648527 6.164438 2.987385 2.949888 2.510623 9 N 2.566324 5.585691 5.270836 4.211427 5.162541 10 N 9.354101 11.578610 12.164863 11.764021 12.726146 11 C 6.850737 6.453148 4.488668 4.015366 3.157865 12 C 6.914840 6.767124 3.024780 4.249767 3.760333 13 C 4.685302 6.135005 2.785508 2.416340 2.489145 14 C 3.358676 4.912954 2.985270 1.375248 1.905384 15 C 3.724304 3.689754 2.414934 2.490363 2.933263 16 C 3.613983 2.338372 3.611798 2.802146 3.141699 17 C 4.725728 1.343276 4.000367 4.126190 4.354873 18 C 5.643597 2.402961 3.561428 5.045026 5.308613 19 C 5.843868 3.592731 2.339798 4.874689 5.118538 20 C 5.125086 4.060918 1.350380 3.803950 4.057714 21 C 2.868245 4.872090 3.225300 2.398705 3.203288 22 C 1.742256 5.013564 4.638966 2.913009 3.868514 23 C 1.714150 6.005402 7.030330 4.523002 5.440529 24 C 2.542503 6.112702 6.597536 4.952470 5.915026 25 C 3.988996 7.095174 7.629213 6.409374 7.373238 26 C 4.704870 8.062556 8.977376 7.375282 8.331205 27 C 6.080137 9.108730 10.008514 8.709759 9.670436 28 C 6.765926 9.300653 9.873913 9.180465 10.143692 29 C 6.299525 8.486996 8.672399 8.434155 9.383173 30 C 4.982985 7.354845 7.466987 7.048847 7.997133 31 C 8.196708 10.542396 11.124445 10.608560 11.571177 32 H 7.364077 6.705544 5.453235 4.594250 3.651930 33 H 7.418104 7.265000 2.770918 4.941047 4.604644 34 H 3.021661 2.590963 4.493315 2.425288 2.777257 35 H 6.288632 2.660795 4.490187 6.026085 6.333034 36 H 3.732742 5.618144 2.995981 3.325816 4.055006 37 H 2.445668 6.606788 8.069579 5.293432 6.156902 38 H 4.432194 8.174068 9.334646 7.231114 8.160757 39 H 6.776658 9.923445 11.029982 9.501462 10.452768 40 H 7.123150 8.889279 8.796931 9.049781 9.977556 41 H 4.920517 6.855019 6.528691 6.602105 7.518267 42 H 5.269271 6.508327 2.254123 3.352136 3.525053 43 H 4.696801 6.961249 3.827738 2.595533 2.698998 6 7 8 9 10 6 N 0.000000 7 N 2.252092 0.000000 8 N 2.186512 1.354550 0.000000 9 N 8.174113 6.618148 6.149927 0.000000 10 N 15.666568 14.235003 13.683509 7.618664 0.000000 11 C 1.355089 1.320905 2.090618 7.805110 15.400190 12 C 1.323265 2.200045 1.340090 7.189255 14.597589 13 C 3.609680 2.432628 1.452991 4.918350 12.383506 14 C 4.479254 2.869197 2.437553 3.778711 11.382516 15 C 4.912458 3.725681 3.281289 3.576662 10.924338 16 C 5.528329 4.199878 4.192817 3.976303 11.032299 17 C 6.101169 5.140629 5.120034 4.763356 11.222569 18 C 6.362251 5.809306 5.489237 5.028983 11.065936 19 C 5.630872 5.332667 4.735374 4.991096 11.293180 20 C 4.746616 4.251020 3.528286 4.468251 11.368485 21 C 5.771194 4.326982 3.756772 2.409177 9.955613 22 C 7.079179 5.391908 5.045613 1.301685 8.877461 23 C 9.191043 7.256407 7.183296 2.307284 7.767138 24 C 9.294080 7.565786 7.257243 1.377056 6.865383 25 C 10.619175 8.978893 8.587339 2.459723 5.389597 26 C 11.800179 10.040354 9.746125 3.737169 4.831758 27 C 13.032370 11.342083 10.983850 4.876948 3.509307 28 C 13.202158 11.688745 11.195064 5.074834 2.595190 29 C 12.166700 10.800274 10.210388 4.230224 3.509687 30 C 10.841295 9.426812 8.869827 2.846714 4.832368 31 C 14.559480 13.094555 12.565947 6.476640 1.159972 32 H 2.151159 2.100215 3.131316 8.554476 16.145725 33 H 2.151195 3.228015 2.128519 7.337273 14.521971 34 H 5.852073 4.195581 4.459035 4.071542 11.131657 35 H 7.390864 6.889248 6.573243 5.479765 10.798212 36 H 6.018156 4.872973 4.030349 2.577063 9.736789 37 H 10.052784 8.035197 8.076261 3.350232 7.729858 38 H 11.847256 9.956245 9.789395 4.091097 5.633036 39 H 13.943694 12.180179 11.882582 5.839001 3.492160 40 H 12.479432 11.272987 10.589077 4.863043 3.492960 41 H 10.062750 8.800892 8.150678 2.481179 5.648179 42 H 3.934235 3.307964 2.069264 4.967641 12.173198 43 H 4.155428 2.793152 2.085270 5.151032 12.515288 11 12 13 14 15 11 C 0.000000 12 C 2.093185 0.000000 13 C 3.481067 2.536592 0.000000 14 C 4.054730 3.613451 1.517812 0.000000 15 C 4.645540 4.115999 2.695937 1.577605 0.000000 16 C 5.022331 5.029472 3.890860 2.589549 1.476335 17 C 5.726268 5.714328 4.984309 3.826412 2.448449 18 C 6.289928 5.847293 5.305976 4.376151 2.812428 19 C 5.788974 4.945497 4.520623 3.905922 2.442429 20 C 4.864186 3.898255 3.187861 2.689703 1.467315 21 C 5.470374 4.786624 2.599178 1.467117 1.586401 22 C 6.606593 6.172778 3.887897 2.619461 2.679481 23 C 8.505748 8.405337 6.089120 4.792473 4.887673 24 C 8.791817 8.376794 6.051304 4.834716 4.712111 25 C 10.189072 9.647869 7.337377 6.189926 5.936582 26 C 11.280154 10.866093 8.500933 7.333297 7.178194 27 C 12.569662 12.058948 9.712227 8.584807 8.343439 28 C 12.872427 12.167298 9.908306 8.852620 8.461169 29 C 11.937585 11.100508 8.937358 7.939937 7.445586 30 C 10.574496 9.797176 7.608437 6.570414 6.116618 31 C 14.267398 13.503785 11.270524 10.247722 9.815023 32 H 1.080238 3.137400 4.463203 4.870848 5.411726 33 H 3.151313 1.079551 2.875492 4.063034 4.427813 34 H 5.111704 5.457807 4.160141 2.758206 2.217505 35 H 7.341356 6.894228 6.352694 5.386646 3.813064 36 H 5.941978 4.881479 2.756716 2.175185 2.211688 37 H 9.280692 9.329730 7.030737 5.733243 5.866081 38 H 11.217450 10.979515 8.584795 7.387235 7.378149 39 H 13.424075 12.994979 10.616718 9.476190 9.293467 40 H 12.358329 11.380110 9.332640 8.420266 7.823906 41 H 9.895196 8.991467 6.914794 5.949860 5.386623 42 H 4.146520 2.666611 1.086057 2.177748 2.916000 43 H 3.904505 3.174915 1.092805 2.119517 3.567345 16 17 18 19 20 16 C 0.000000 17 C 1.347015 0.000000 18 C 2.412345 1.446086 0.000000 19 C 2.784026 2.389415 1.353744 0.000000 20 C 2.439526 2.727932 2.346249 1.338997 0.000000 21 C 2.638941 3.741843 4.075490 3.660181 2.644701 22 C 3.097774 4.147057 4.666468 4.600922 3.857651 23 C 4.748968 5.609136 6.342064 6.641356 6.124266 24 C 4.807920 5.543087 5.971352 6.149493 5.719374 25 C 6.038529 6.586959 6.822998 7.024918 6.758174 26 C 7.156904 7.706468 8.051709 8.349001 8.087314 27 C 8.341980 8.778817 8.989579 9.289240 9.130810 28 C 8.568047 8.884929 8.868711 9.090211 9.041315 29 C 7.668976 7.943725 7.778683 7.898497 7.882053 30 C 6.362749 6.743525 6.679062 6.775726 6.652732 31 C 9.922659 10.162348 10.060533 10.286023 10.312584 32 H 5.546598 6.172042 6.861678 6.519674 5.703789 33 H 5.515763 6.116164 6.004211 4.921842 3.923778 34 H 1.082058 2.112188 3.396568 3.866007 3.430194 35 H 3.310003 2.181015 1.088785 2.160800 3.326551 36 H 3.477714 4.395802 4.394659 3.716901 2.709179 37 H 5.580101 6.385703 7.205584 7.610125 7.136003 38 H 7.261988 7.902795 8.427324 8.777230 8.434153 39 H 9.228135 9.675404 9.956951 10.306708 10.139553 40 H 8.125340 8.294915 7.942791 7.987723 8.069382 41 H 5.769282 6.109170 5.889722 5.862379 5.761188 42 H 4.309249 5.251187 5.279009 4.282079 2.975374 43 H 4.675992 5.872221 6.293861 5.558989 4.224404 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889157 2.423734 0.000000 24 C 3.612507 2.217064 1.367492 0.000000 25 C 4.864912 3.588834 2.539548 1.475939 0.000000 26 C 6.093790 4.721034 3.028445 2.508350 1.400625 27 C 7.279733 5.973852 4.409697 3.779599 2.421935 28 C 7.451797 6.309451 5.209081 4.270217 2.794408 29 C 6.493135 5.522085 4.950442 3.765474 2.422105 30 C 5.133442 4.137223 3.768339 2.486310 1.400038 31 C 8.829998 7.727413 6.620171 5.705420 4.229626 32 H 6.295287 7.319454 9.048922 9.453786 10.878761 33 H 5.004170 6.457316 8.793365 8.604410 9.780915 34 H 2.952783 3.061699 4.298556 4.660659 5.983855 35 H 4.925019 5.327463 6.757752 6.301619 6.964015 36 H 1.085129 2.130450 4.480330 3.914659 4.954115 37 H 4.931702 3.482721 1.080090 2.211389 2.943436 38 H 6.288199 4.840277 2.737611 2.738140 2.162772 39 H 8.220319 6.865070 5.070764 4.653145 3.404462 40 H 6.954221 6.157841 5.889699 4.632823 3.404754 41 H 4.485334 3.744734 4.035263 2.679209 2.147688 42 H 2.758877 4.154302 6.485723 6.219699 7.373954 43 H 3.083112 4.120403 6.095522 6.161013 7.453755 26 27 28 29 30 26 C 0.000000 27 C 1.385523 0.000000 28 C 2.408062 1.399801 0.000000 29 C 2.788516 2.425968 1.399175 0.000000 30 C 2.413244 2.788171 2.407804 1.386054 0.000000 31 C 3.719901 2.453839 1.435218 2.454131 3.720365 32 H 11.912879 13.227777 13.597477 12.711722 11.339516 33 H 11.052036 12.176854 12.171449 11.036459 9.788245 34 H 6.957712 8.215821 8.616163 7.862156 6.537219 35 H 8.146512 8.963412 8.749637 7.668680 6.702208 36 H 6.255646 7.326142 7.329031 6.260421 4.972706 37 H 2.922711 4.252667 5.282345 5.303562 4.304117 38 H 1.084245 2.131096 3.384585 3.872599 3.402064 39 H 2.146646 1.083906 2.157557 3.407934 3.872062 40 H 3.872538 3.408096 2.157000 1.084028 2.147478 41 H 3.392753 3.871448 3.392116 2.144451 1.083310 42 H 8.614067 9.737034 9.785403 8.719458 7.451140 43 H 8.520019 9.749342 10.035149 9.154291 7.835984 31 32 33 34 35 31 C 0.000000 32 H 15.004778 0.000000 33 H 13.460304 4.166999 0.000000 34 H 10.002313 5.504698 6.083868 0.000000 35 H 9.850871 7.875144 6.998426 4.191070 0.000000 36 H 8.647243 6.864728 4.864811 3.962331 5.180491 37 H 6.621968 9.745800 9.771571 5.003958 7.561838 38 H 4.582903 11.782413 11.258228 6.903460 8.592101 39 H 2.675724 14.045620 13.148942 9.021559 9.918211 40 H 2.676346 13.173020 11.222889 8.442656 7.754244 41 H 4.595825 10.704185 8.916755 6.099713 5.942913 42 H 11.094457 5.195624 2.573122 4.785437 6.272977 43 H 11.400424 4.811249 3.529018 4.753729 7.327222 36 37 38 39 40 36 H 0.000000 37 H 5.552193 0.000000 38 H 6.591599 2.280108 0.000000 39 H 8.314657 4.706044 2.453726 0.000000 40 H 6.592504 6.321081 4.956592 4.303267 0.000000 41 H 4.196831 4.776206 4.296296 4.955341 2.475249 42 H 2.491619 7.490922 8.824521 10.690887 9.000095 43 H 3.227940 6.971062 8.519958 10.599318 9.613493 41 42 43 41 H 0.000000 42 H 6.659938 0.000000 43 H 7.238947 1.775713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259422 0.0643812 0.0619620 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9016152144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8674666761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000406 0.000611 -0.000368 Rot= 1.000000 -0.000015 0.000009 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2334 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2168 415. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476030 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013965 0.000037935 -0.000003104 2 9 0.000019279 0.000019625 0.000001532 3 9 0.000031921 0.000007845 -0.000025348 4 8 -0.000008198 0.000068076 0.000038403 5 1 0.000019446 -0.000025563 -0.000041899 6 7 -0.000022427 -0.000023586 0.000098693 7 7 -0.000003015 -0.000031508 -0.000013099 8 7 0.000003254 0.000010149 0.000073738 9 7 0.000006891 -0.000013277 -0.000022843 10 7 0.000002530 -0.000018812 -0.000017581 11 6 0.000001018 0.000020147 -0.000052606 12 6 0.000017161 0.000043449 -0.000076784 13 6 0.000008530 0.000008057 -0.000002763 14 6 -0.000019807 -0.000061154 0.000015119 15 6 -0.000015317 0.000043275 -0.000048259 16 6 0.000007926 -0.000044997 0.000002329 17 6 -0.000031969 0.000008361 0.000011012 18 6 0.000018579 -0.000025557 -0.000005940 19 6 -0.000013442 0.000027960 0.000021822 20 6 -0.000028282 -0.000040004 0.000018512 21 6 0.000024854 0.000016301 -0.000008454 22 6 0.000001045 -0.000002713 -0.000000615 23 6 -0.000014000 -0.000015296 0.000017577 24 6 -0.000005511 -0.000003509 -0.000002608 25 6 -0.000000704 -0.000028157 0.000004885 26 6 -0.000008279 0.000012808 0.000023564 27 6 0.000013267 -0.000024499 -0.000042895 28 6 -0.000006953 0.000014540 0.000023741 29 6 0.000005624 -0.000034279 -0.000029057 30 6 -0.000002257 0.000044752 0.000017147 31 6 -0.000000028 0.000020920 0.000009330 32 1 -0.000001839 -0.000003120 -0.000000938 33 1 0.000004074 0.000005562 -0.000003566 34 1 0.000000990 0.000000485 0.000001574 35 1 -0.000014523 0.000001232 -0.000010923 36 1 -0.000000525 -0.000000861 0.000013192 37 1 -0.000003050 -0.000001697 0.000012196 38 1 0.000002908 -0.000009901 -0.000005156 39 1 -0.000002328 -0.000003815 0.000007533 40 1 -0.000001309 0.000008898 0.000004464 41 1 0.000000947 -0.000004072 0.000000032 42 1 0.000003187 0.000002494 -0.000001527 43 1 -0.000003633 -0.000006492 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098693 RMS 0.000023881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057684 RMS 0.000012339 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -3.10D-07 DEPred=-2.75D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00402 0.01058 0.01091 0.01133 Eigenvalues --- 0.01239 0.01460 0.01532 0.01641 0.01786 Eigenvalues --- 0.01810 0.01833 0.01853 0.01899 0.02055 Eigenvalues --- 0.02097 0.02107 0.02154 0.02157 0.02161 Eigenvalues --- 0.02187 0.02188 0.02212 0.02217 0.02217 Eigenvalues --- 0.02312 0.02360 0.02393 0.02429 0.02472 Eigenvalues --- 0.02519 0.02595 0.02779 0.02960 0.03183 Eigenvalues --- 0.03727 0.04670 0.05254 0.05749 0.06688 Eigenvalues --- 0.07371 0.08671 0.09199 0.10783 0.12120 Eigenvalues --- 0.12943 0.15675 0.15870 0.15940 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16165 Eigenvalues --- 0.16572 0.17678 0.17927 0.20347 0.20930 Eigenvalues --- 0.21990 0.22710 0.22893 0.23192 0.23385 Eigenvalues --- 0.23833 0.24064 0.24230 0.24477 0.24606 Eigenvalues --- 0.24884 0.24994 0.25001 0.25786 0.26364 Eigenvalues --- 0.29316 0.30206 0.30393 0.31134 0.32634 Eigenvalues --- 0.32937 0.33284 0.34200 0.34671 0.34996 Eigenvalues --- 0.35066 0.35163 0.35187 0.35331 0.35381 Eigenvalues --- 0.35409 0.35431 0.35588 0.35674 0.35730 Eigenvalues --- 0.35918 0.35979 0.36398 0.39428 0.40595 Eigenvalues --- 0.41939 0.42249 0.42553 0.45802 0.46512 Eigenvalues --- 0.46798 0.47443 0.47886 0.48659 0.49395 Eigenvalues --- 0.50098 0.51119 0.52032 0.52991 0.53996 Eigenvalues --- 0.54967 0.56322 0.57172 0.59566 0.61195 Eigenvalues --- 0.62558 0.64740 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.07250308D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22334 -0.00747 -0.12244 -0.19560 -0.06326 RFO-DIIS coefs: 0.29268 -0.12725 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050598 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29239 -0.00002 -0.00009 -0.00000 -0.00009 3.29230 R2 3.23927 0.00001 0.00004 0.00001 0.00005 3.23932 R3 2.53842 -0.00002 0.00008 -0.00006 0.00001 2.53843 R4 2.55185 0.00004 -0.00005 0.00008 0.00003 2.55187 R5 1.84808 0.00005 0.00011 0.00000 0.00011 1.84819 R6 2.59884 -0.00004 -0.00011 -0.00002 -0.00013 2.59871 R7 2.56075 -0.00003 -0.00008 0.00001 -0.00007 2.56067 R8 2.50061 -0.00005 -0.00001 -0.00007 -0.00008 2.50053 R9 2.55973 0.00005 -0.00000 0.00005 0.00005 2.55978 R10 2.49615 0.00001 0.00004 -0.00001 0.00003 2.49618 R11 2.53240 0.00004 0.00001 0.00006 0.00007 2.53247 R12 2.74576 -0.00003 -0.00002 -0.00005 -0.00007 2.74568 R13 2.45983 -0.00002 -0.00001 -0.00001 -0.00002 2.45981 R14 2.60226 0.00001 -0.00008 0.00006 -0.00002 2.60224 R15 2.19203 -0.00002 -0.00003 0.00001 -0.00002 2.19201 R16 2.04135 0.00000 0.00002 -0.00001 0.00001 2.04137 R17 2.04006 0.00000 0.00002 -0.00001 0.00001 2.04007 R18 2.86825 -0.00000 -0.00007 0.00004 -0.00003 2.86822 R19 2.05235 0.00000 0.00002 -0.00002 0.00001 2.05236 R20 2.06510 0.00000 0.00008 -0.00004 0.00004 2.06514 R21 2.98124 0.00001 0.00032 -0.00002 0.00029 2.98154 R22 2.77245 -0.00001 0.00001 -0.00008 -0.00006 2.77239 R23 2.78987 0.00001 0.00002 -0.00002 0.00000 2.78987 R24 2.77282 -0.00002 0.00000 -0.00007 -0.00007 2.77275 R25 2.99786 0.00002 -0.00010 0.00011 0.00001 2.99788 R26 2.54549 0.00002 -0.00002 0.00004 0.00002 2.54551 R27 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73271 -0.00001 -0.00008 0.00000 -0.00008 2.73263 R29 2.55821 -0.00000 -0.00000 0.00003 0.00003 2.55823 R30 2.05750 0.00001 0.00001 0.00001 0.00002 2.05753 R31 2.53034 0.00001 0.00006 0.00001 0.00007 2.53041 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00005 -0.00002 0.00003 2.05062 R34 2.58419 -0.00001 0.00001 -0.00001 -0.00000 2.58419 R35 2.04108 0.00001 0.00003 -0.00000 0.00002 2.04110 R36 2.78912 -0.00001 -0.00000 -0.00001 -0.00001 2.78911 R37 2.64680 -0.00000 -0.00004 0.00001 -0.00002 2.64677 R38 2.64569 0.00002 -0.00007 0.00007 -0.00000 2.64569 R39 2.61826 -0.00003 0.00002 -0.00005 -0.00003 2.61823 R40 2.04893 0.00001 0.00005 -0.00001 0.00004 2.04896 R41 2.64524 0.00002 -0.00005 0.00005 0.00000 2.64524 R42 2.04829 0.00001 0.00003 -0.00000 0.00003 2.04831 R43 2.64406 0.00000 -0.00004 0.00003 -0.00002 2.64404 R44 2.71217 -0.00001 0.00007 -0.00005 0.00002 2.71219 R45 2.61926 -0.00003 0.00005 -0.00006 -0.00001 2.61925 R46 2.04852 0.00001 0.00002 0.00001 0.00003 2.04854 R47 2.04716 -0.00000 0.00003 -0.00002 0.00001 2.04717 A1 1.55417 0.00002 -0.00005 0.00007 0.00002 1.55419 A2 1.86608 0.00002 0.00012 -0.00000 0.00012 1.86620 A3 1.79408 0.00006 -0.00000 0.00009 0.00009 1.79417 A4 1.79371 -0.00000 -0.00001 -0.00002 -0.00003 1.79368 A5 1.91046 -0.00001 -0.00003 0.00003 0.00000 1.91047 A6 2.09543 0.00000 0.00002 -0.00008 -0.00007 2.09537 A7 2.27703 0.00001 -0.00000 0.00005 0.00005 2.27708 A8 1.94928 0.00001 0.00002 0.00000 0.00002 1.94930 A9 2.00034 -0.00002 0.00002 -0.00003 -0.00001 2.00033 A10 2.15894 0.00001 -0.00006 0.00007 0.00000 2.15894 A11 2.12391 0.00001 0.00004 -0.00004 0.00001 2.12391 A12 1.92616 -0.00002 0.00002 -0.00007 -0.00005 1.92611 A13 2.21296 0.00001 -0.00010 0.00006 -0.00004 2.21292 A14 2.14407 0.00002 0.00008 0.00001 0.00009 2.14416 A15 1.92425 -0.00003 0.00005 -0.00016 -0.00011 1.92414 A16 1.89025 0.00000 -0.00003 0.00003 0.00000 1.89025 A17 1.90542 0.00002 -0.00010 0.00007 -0.00003 1.90539 A18 1.96273 0.00001 -0.00002 0.00008 0.00006 1.96278 A19 1.87523 0.00001 0.00008 -0.00005 0.00004 1.87526 A20 1.90536 -0.00000 0.00001 0.00003 0.00004 1.90540 A21 1.97546 0.00001 0.00001 0.00001 0.00001 1.97548 A22 2.00406 -0.00001 0.00001 -0.00003 -0.00002 2.00404 A23 2.00840 0.00000 -0.00000 0.00003 0.00003 2.00843 A24 2.11403 -0.00000 -0.00001 -0.00001 -0.00002 2.11401 A25 2.11336 -0.00001 0.00007 -0.00005 0.00002 2.11338 A26 2.02348 -0.00001 -0.00016 0.00004 -0.00012 2.02335 A27 2.16519 0.00000 0.00006 0.00000 0.00007 2.16525 A28 1.95371 0.00001 0.00005 0.00004 0.00009 1.95379 A29 2.07618 -0.00000 0.00010 -0.00008 0.00002 2.07619 A30 2.09365 -0.00000 -0.00005 -0.00000 -0.00006 2.09360 A31 2.09795 -0.00002 -0.00010 -0.00002 -0.00012 2.09784 A32 2.08338 0.00001 0.00009 -0.00001 0.00008 2.08346 A33 2.10173 0.00001 0.00001 0.00003 0.00004 2.10177 A34 2.10712 0.00002 -0.00008 0.00008 -0.00000 2.10712 A35 2.07553 -0.00002 -0.00006 -0.00003 -0.00009 2.07544 A36 2.08432 0.00001 0.00013 -0.00002 0.00011 2.08442 A37 2.04434 0.00001 0.00008 0.00005 0.00014 2.04447 A38 2.06016 -0.00001 0.00001 -0.00007 -0.00006 2.06010 A39 2.16525 0.00000 -0.00010 0.00006 -0.00004 2.16521 A40 2.11577 -0.00001 -0.00008 -0.00007 -0.00015 2.11562 A41 2.05804 -0.00000 0.00005 -0.00005 0.00000 2.05804 A42 2.11045 -0.00001 -0.00007 -0.00001 -0.00008 2.11038 A43 2.11058 0.00001 0.00003 0.00005 0.00008 2.11065 A44 2.19302 -0.00001 0.00004 -0.00007 -0.00003 2.19299 A45 2.02658 0.00001 0.00002 0.00001 0.00003 2.02661 A46 2.12841 -0.00001 0.00007 -0.00006 0.00001 2.12843 A47 1.92600 0.00001 -0.00009 0.00011 0.00002 1.92603 A48 1.94726 -0.00000 -0.00010 0.00003 -0.00007 1.94719 A49 1.99241 -0.00001 0.00005 -0.00005 0.00000 1.99241 A50 2.19503 0.00000 0.00006 -0.00003 0.00003 2.19506 A51 2.09563 0.00001 -0.00011 0.00008 -0.00003 2.09561 A52 1.93181 -0.00003 0.00003 -0.00008 -0.00004 1.93177 A53 2.10219 0.00002 -0.00006 0.00010 0.00004 2.10224 A54 2.24912 0.00000 0.00002 -0.00002 -0.00000 2.24912 A55 1.99706 0.00001 -0.00005 0.00005 0.00000 1.99707 A56 2.07831 0.00000 -0.00003 0.00002 -0.00000 2.07830 A57 2.20777 -0.00001 0.00007 -0.00007 0.00000 2.20777 A58 2.11814 -0.00001 0.00006 -0.00005 0.00001 2.11815 A59 2.08794 0.00000 -0.00002 0.00001 -0.00001 2.08793 A60 2.07710 0.00001 -0.00004 0.00004 0.00000 2.07710 A61 2.10746 -0.00000 0.00002 -0.00002 0.00000 2.10746 A62 2.10264 -0.00000 -0.00004 0.00000 -0.00004 2.10260 A63 2.07303 0.00001 0.00002 0.00001 0.00003 2.07306 A64 2.08851 0.00000 0.00005 -0.00002 0.00003 2.08854 A65 2.09893 0.00000 0.00003 -0.00000 0.00003 2.09896 A66 2.09573 -0.00000 -0.00008 0.00002 -0.00006 2.09567 A67 2.09723 -0.00001 -0.00009 0.00003 -0.00006 2.09717 A68 2.09239 0.00001 0.00005 -0.00002 0.00003 2.09242 A69 2.09356 -0.00000 0.00004 -0.00001 0.00003 2.09359 A70 2.08826 0.00001 0.00007 -0.00001 0.00006 2.08832 A71 2.09557 -0.00001 -0.00007 0.00001 -0.00006 2.09552 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10778 -0.00001 -0.00001 -0.00002 -0.00003 2.10775 A74 2.08007 0.00000 -0.00004 0.00002 -0.00002 2.08005 A75 2.09533 0.00001 0.00004 0.00001 0.00005 2.09539 A76 3.14183 -0.00002 -0.00003 -0.00018 -0.00021 3.14162 A77 3.14141 -0.00000 -0.00002 0.00007 0.00005 3.14146 D1 0.00640 -0.00000 -0.00016 0.00002 -0.00015 0.00626 D2 3.13195 -0.00000 0.00006 -0.00013 -0.00008 3.13187 D3 -0.00739 -0.00000 0.00016 -0.00003 0.00013 -0.00726 D4 3.12294 0.00000 0.00005 0.00005 0.00011 3.12305 D5 -0.85048 0.00001 0.00043 0.00018 0.00061 -0.84987 D6 1.67772 0.00001 0.00044 0.00013 0.00057 1.67829 D7 2.89960 0.00001 0.00031 0.00020 0.00051 2.90011 D8 -0.00786 -0.00000 -0.00014 0.00023 0.00009 -0.00777 D9 3.13452 0.00000 0.00006 -0.00003 0.00003 3.13454 D10 0.00690 -0.00000 0.00009 -0.00017 -0.00008 0.00682 D11 -3.13273 0.00000 0.00019 -0.00013 0.00006 -3.13267 D12 -0.00080 -0.00001 -0.00006 0.00007 0.00001 -0.00079 D13 3.11872 -0.00001 -0.00063 0.00005 -0.00058 3.11814 D14 0.00548 0.00000 0.00013 -0.00019 -0.00006 0.00542 D15 -3.13688 0.00000 -0.00007 0.00007 -0.00000 -3.13688 D16 -0.00408 0.00001 -0.00002 0.00007 0.00005 -0.00403 D17 3.13564 0.00000 -0.00011 0.00003 -0.00008 3.13556 D18 -3.12057 0.00001 0.00062 0.00010 0.00072 -3.11984 D19 0.01915 0.00001 0.00053 0.00006 0.00059 0.01975 D20 -0.83991 -0.00000 -0.00039 -0.00007 -0.00046 -0.84037 D21 -2.99412 0.00000 -0.00037 -0.00009 -0.00046 -2.99459 D22 1.21627 -0.00000 -0.00031 -0.00018 -0.00050 1.21577 D23 2.27433 -0.00001 -0.00109 -0.00011 -0.00119 2.27314 D24 0.12012 -0.00000 -0.00107 -0.00012 -0.00120 0.11892 D25 -1.95268 -0.00001 -0.00101 -0.00022 -0.00123 -1.95391 D26 -0.00350 0.00000 0.00011 0.00000 0.00012 -0.00338 D27 -3.13004 0.00000 -0.00009 0.00015 0.00005 -3.12999 D28 -0.00245 -0.00000 0.00002 -0.00003 -0.00001 -0.00246 D29 -3.13459 -0.00000 0.00001 -0.00011 -0.00009 -3.13469 D30 1.17795 0.00001 -0.00022 0.00028 0.00006 1.17802 D31 -1.30718 0.00001 -0.00024 0.00034 0.00011 -1.30707 D32 -2.61288 0.00001 -0.00011 0.00029 0.00017 -2.61271 D33 -2.99378 -0.00000 -0.00023 0.00026 0.00003 -2.99375 D34 0.80427 0.00000 -0.00025 0.00032 0.00007 0.80434 D35 -0.50143 -0.00000 -0.00013 0.00026 0.00014 -0.50130 D36 -0.89675 0.00000 -0.00017 0.00031 0.00014 -0.89661 D37 2.90130 0.00001 -0.00019 0.00038 0.00019 2.90149 D38 1.59560 0.00001 -0.00007 0.00032 0.00025 1.59585 D39 -0.03279 0.00001 -0.00026 0.00021 -0.00004 -0.03284 D40 -2.58310 0.00000 -0.00017 0.00004 -0.00013 -2.58323 D41 2.44243 0.00002 -0.00024 0.00016 -0.00007 2.44235 D42 -0.10788 0.00000 -0.00015 -0.00000 -0.00016 -0.10804 D43 0.08104 0.00000 0.00018 -0.00003 0.00015 0.08119 D44 2.67830 -0.00000 0.00007 -0.00009 -0.00001 2.67829 D45 -2.39998 0.00000 0.00007 -0.00003 0.00005 -2.39993 D46 0.19729 -0.00000 -0.00003 -0.00008 -0.00012 0.19717 D47 -2.87349 -0.00001 0.00020 -0.00014 0.00006 -2.87343 D48 0.28441 -0.00001 0.00013 -0.00006 0.00007 0.28448 D49 -0.25304 -0.00000 0.00014 -0.00000 0.00013 -0.25291 D50 2.90485 0.00000 0.00007 0.00007 0.00015 2.90500 D51 2.31159 0.00000 0.00027 -0.00008 0.00019 2.31178 D52 -0.81370 0.00001 0.00021 -0.00000 0.00020 -0.81350 D53 0.01805 0.00001 -0.00030 0.00028 -0.00002 0.01802 D54 3.06309 0.00001 -0.00011 0.00010 -0.00001 3.06308 D55 -2.55261 0.00001 -0.00016 0.00011 -0.00004 -2.55266 D56 0.49243 0.00000 0.00004 -0.00006 -0.00003 0.49241 D57 1.17241 0.00000 -0.00035 0.00022 -0.00013 1.17228 D58 -2.06573 -0.00000 -0.00015 0.00004 -0.00011 -2.06584 D59 -0.23678 -0.00000 -0.00037 0.00016 -0.00022 -0.23699 D60 -2.57384 -0.00000 -0.00019 0.00004 -0.00014 -2.57398 D61 2.28117 0.00000 -0.00019 0.00009 -0.00011 2.28106 D62 -0.05589 0.00000 -0.00000 -0.00003 -0.00004 -0.05593 D63 3.12884 -0.00000 0.00005 -0.00011 -0.00005 3.12879 D64 -0.20738 0.00000 0.00001 0.00006 0.00006 -0.20732 D65 -0.02922 -0.00000 0.00012 -0.00018 -0.00007 -0.02929 D66 2.91774 0.00000 0.00007 -0.00002 0.00005 2.91779 D67 -2.84977 0.00000 -0.00037 0.00015 -0.00021 -2.84998 D68 0.45998 -0.00000 -0.00032 -0.00008 -0.00040 0.45958 D69 0.48292 -0.00000 -0.00032 -0.00002 -0.00034 0.48258 D70 -2.49051 -0.00001 -0.00027 -0.00025 -0.00052 -2.49104 D71 -0.25017 0.00001 0.00052 -0.00007 0.00046 -0.24972 D72 2.71215 0.00001 0.00049 0.00016 0.00065 2.71280 D73 2.79561 -0.00001 -0.00016 -0.00008 -0.00024 2.79537 D74 -0.24653 -0.00001 -0.00037 0.00011 -0.00026 -0.24679 D75 -0.04896 -0.00000 -0.00036 -0.00007 -0.00043 -0.04939 D76 3.07571 -0.00000 -0.00012 -0.00023 -0.00035 3.07536 D77 1.28770 -0.00001 -0.00010 -0.00016 -0.00026 1.28744 D78 -1.87081 -0.00001 0.00013 -0.00032 -0.00019 -1.87100 D79 -2.66696 -0.00000 -0.00028 -0.00001 -0.00030 -2.66726 D80 0.45771 -0.00000 -0.00005 -0.00017 -0.00022 0.45749 D81 0.00723 0.00000 -0.00014 0.00004 -0.00010 0.00713 D82 3.13855 0.00000 -0.00014 0.00013 -0.00001 3.13854 D83 -3.12190 -0.00000 -0.00002 -0.00005 -0.00007 -3.12197 D84 0.00942 0.00000 -0.00002 0.00003 0.00002 0.00944 D85 -2.95187 0.00000 0.00005 -0.00002 0.00003 -2.95184 D86 0.19034 0.00000 0.00006 -0.00000 0.00006 0.19039 D87 0.20043 -0.00000 0.00004 -0.00011 -0.00007 0.20036 D88 -2.94055 -0.00000 0.00006 -0.00009 -0.00003 -2.94059 D89 -3.13197 0.00000 0.00002 0.00003 0.00004 -3.13192 D90 0.02184 0.00000 0.00004 0.00002 0.00006 0.02190 D91 0.00902 0.00000 0.00000 0.00001 0.00001 0.00903 D92 -3.12036 0.00000 0.00003 -0.00000 0.00003 -3.12033 D93 3.13396 -0.00000 -0.00002 -0.00002 -0.00004 3.13392 D94 -0.00638 -0.00000 -0.00004 -0.00003 -0.00007 -0.00645 D95 -0.00703 -0.00000 -0.00001 -0.00000 -0.00001 -0.00705 D96 3.13581 -0.00000 -0.00002 -0.00002 -0.00004 3.13578 D97 -0.00484 -0.00000 0.00000 -0.00000 0.00000 -0.00484 D98 -3.14021 0.00000 0.00001 -0.00001 -0.00000 -3.14021 D99 3.12474 -0.00000 -0.00002 0.00001 -0.00001 3.12473 D100 -0.01063 -0.00000 -0.00002 0.00000 -0.00001 -0.01065 D101 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00144 D102 -3.13982 -0.00000 0.00000 -0.00002 -0.00002 -3.13984 D103 3.13396 -0.00000 -0.00001 -0.00001 -0.00002 3.13394 D104 -0.00444 -0.00000 0.00000 -0.00002 -0.00002 -0.00445 D105 0.00337 0.00000 0.00000 0.00002 0.00002 0.00339 D106 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D107 -3.14142 0.00000 -0.00001 0.00003 0.00002 -3.14140 D108 -0.00162 0.00000 -0.00001 0.00002 0.00001 -0.00161 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14124 0.00000 0.00002 0.00000 0.00002 3.14126 D111 -3.13888 -0.00000 0.00000 -0.00000 0.00000 -3.13887 D112 0.00145 0.00000 0.00002 0.00001 0.00003 0.00148 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003002 0.000006 NO RMS Displacement 0.000506 0.000004 NO Predicted change in Energy=-9.633553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730503 5.239456 7.315146 2 9 0 -1.080446 8.017945 3.888461 3 9 0 3.944284 9.708087 4.069435 4 8 0 3.113526 5.632280 4.849379 5 1 0 3.280202 5.418718 3.909629 6 7 0 5.204540 7.488213 0.926621 7 7 0 4.345721 6.050870 2.432697 8 7 0 4.956056 7.084114 3.061007 9 7 0 2.068088 7.504078 8.474145 10 7 0 -0.544646 9.412624 15.371660 11 6 0 4.518989 6.342101 1.155983 12 6 0 5.457080 7.928279 2.148705 13 6 0 4.961062 7.152619 4.512336 14 6 0 3.563212 6.915623 5.054144 15 6 0 2.451081 8.030563 4.957172 16 6 0 1.093084 7.560136 4.619375 17 6 0 0.154236 8.436217 4.212521 18 6 0 0.397320 9.854682 4.353626 19 6 0 1.687192 10.265160 4.333663 20 6 0 2.694778 9.394541 4.474387 21 6 0 3.121229 7.536731 6.307624 22 6 0 2.340114 6.870606 7.370031 23 6 0 1.069778 5.464100 8.880834 24 6 0 1.347418 6.719472 9.346657 25 6 0 0.942792 7.281572 10.649998 26 6 0 0.410837 6.470254 11.660197 27 6 0 0.024535 7.013178 12.874957 28 6 0 0.172569 8.387125 13.098127 29 6 0 0.709550 9.207567 12.100031 30 6 0 1.090256 8.653326 10.888004 31 6 0 -0.224020 8.954234 14.355498 32 1 0 4.137723 5.704593 0.371668 33 1 0 5.984884 8.831774 2.414342 34 1 0 0.856119 6.508820 4.716472 35 1 0 -0.441553 10.493018 4.626204 36 1 0 3.767892 8.308481 6.712302 37 1 0 0.512344 4.671839 9.358549 38 1 0 0.304551 5.401924 11.508532 39 1 0 -0.385026 6.377754 13.651731 40 1 0 0.824870 10.271153 12.275051 41 1 0 1.506471 9.282512 10.110531 42 1 0 5.362040 8.118026 4.806842 43 1 0 5.603761 6.361632 4.906727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231023 0.000000 3 F 5.950137 5.304455 0.000000 4 O 2.854307 4.919773 4.232101 0.000000 5 H 3.745830 5.076581 4.343413 0.978018 0.000000 6 N 7.611773 6.968081 4.048872 4.817142 4.109042 7 N 5.597862 5.952472 4.026823 2.744790 1.927764 8 N 5.648420 6.164096 2.987615 2.949748 2.510416 9 N 2.566272 5.586217 5.270602 4.211354 5.162630 10 N 9.354093 11.579985 12.164624 11.763997 12.726307 11 C 6.850311 6.452020 4.488691 4.015015 3.157498 12 C 6.914424 6.765651 3.024148 4.249412 3.759994 13 C 4.685344 6.134967 2.785752 2.416282 2.488967 14 C 3.358644 4.912992 2.985418 1.375179 1.905449 15 C 3.724185 3.689714 2.414916 2.490425 2.933688 16 C 3.613729 2.338387 3.611852 2.802092 3.142117 17 C 4.725482 1.343282 4.000324 4.126143 4.355308 18 C 5.643429 2.402868 3.561350 5.045021 5.309042 19 C 5.843699 3.592771 2.339789 4.874831 5.119130 20 C 5.124887 4.060867 1.350394 3.804022 4.058183 21 C 2.868221 4.872165 3.225167 2.398640 3.203378 22 C 1.742208 5.013776 4.638814 2.912955 3.868608 23 C 1.714176 6.005778 7.030204 4.523032 5.440671 24 C 2.542487 6.113302 6.597319 4.952438 5.915141 25 C 3.988981 7.096063 7.628942 6.409324 7.373350 26 C 4.704876 8.063446 8.977110 7.375228 8.331284 27 C 6.080125 9.109755 10.008206 8.709687 9.670510 28 C 6.765933 9.301842 9.873604 9.180427 10.143831 29 C 6.299474 8.488178 8.672053 8.434082 9.383300 30 C 4.982945 7.355899 7.466652 7.048783 7.997266 31 C 8.196725 10.543669 11.124125 10.608530 11.571328 32 H 7.363623 6.704381 5.453335 4.593920 3.651607 33 H 7.417708 7.263211 2.769712 4.940736 4.604362 34 H 3.021413 2.591012 4.493410 2.425258 2.777678 35 H 6.288732 2.660532 4.490176 6.026207 6.333519 36 H 3.732732 5.618262 2.995791 3.325768 4.055065 37 H 2.445731 6.607213 8.069495 5.293507 6.157077 38 H 4.432180 8.174794 9.334391 7.231025 8.160766 39 H 6.776688 9.924478 11.029707 9.501421 10.452856 40 H 7.123118 8.890560 8.796586 9.049735 9.977728 41 H 4.920434 6.856050 6.528315 6.602011 7.518392 42 H 5.269328 6.508385 2.254350 3.352098 3.524955 43 H 4.697008 6.961240 3.828013 2.595479 2.698559 6 7 8 9 10 6 N 0.000000 7 N 2.252064 0.000000 8 N 2.186469 1.354576 0.000000 9 N 8.173292 6.618045 6.149699 0.000000 10 N 15.665748 14.234951 13.683269 7.618703 0.000000 11 C 1.355050 1.320922 2.090628 7.804652 15.399804 12 C 1.323225 2.200100 1.340126 7.188631 14.596936 13 C 3.609606 2.432569 1.452953 4.918206 12.383269 14 C 4.478645 2.869164 2.437416 3.778635 11.382471 15 C 4.911316 3.725832 3.281175 3.576726 10.924560 16 C 5.526814 4.199892 4.192572 3.976560 11.032928 17 C 6.099296 5.140642 5.119731 4.763734 11.223555 18 C 6.360338 5.809374 5.488988 5.029462 11.067059 19 C 5.629485 5.333075 4.735418 4.991218 11.293595 20 C 4.745486 4.251382 3.528328 4.468183 11.368586 21 C 5.770419 4.326918 3.756591 2.409146 9.955619 22 C 7.078412 5.391817 5.045436 1.301673 8.877486 23 C 9.190364 7.256346 7.183173 2.307277 7.767112 24 C 9.293297 7.565692 7.257040 1.377044 6.865393 25 C 10.618346 8.978785 8.587087 2.459703 5.389614 26 C 11.799385 10.040217 9.745867 3.737138 4.831712 27 C 13.031533 11.341934 10.983558 4.876908 3.509250 28 C 13.201300 11.688655 11.194791 5.074837 2.595188 29 C 12.165780 10.800176 10.210084 4.230195 3.509788 30 C 10.840387 9.426720 8.869539 2.846690 4.832453 31 C 14.558614 13.094474 12.565671 6.476653 1.159960 32 H 2.151132 2.100241 3.131340 8.554044 16.145397 33 H 2.151141 3.228099 2.128610 7.336572 14.521165 34 H 5.850722 4.195553 4.458813 4.071795 11.132262 35 H 7.388784 6.889277 6.573025 5.480759 10.800125 36 H 6.017550 4.872957 4.030231 2.576915 9.736611 37 H 10.052168 8.035168 8.076180 3.350237 7.729798 38 H 11.846490 9.956051 9.789123 4.091041 5.632993 39 H 13.942912 12.180046 11.882320 5.838987 3.492001 40 H 12.478506 11.272937 10.588792 4.863042 3.493084 41 H 10.061781 8.800795 8.150361 2.481129 5.648317 42 H 3.934157 3.307961 2.069236 4.967511 12.172933 43 H 4.155696 2.792859 2.085230 5.150984 12.515042 11 12 13 14 15 11 C 0.000000 12 C 2.093197 0.000000 13 C 3.481016 2.536619 0.000000 14 C 4.054392 3.613002 1.517796 0.000000 15 C 4.645018 4.115092 2.696047 1.577761 0.000000 16 C 5.021506 5.028340 3.890859 2.589586 1.476335 17 C 5.725278 5.712923 4.984284 3.826442 2.448379 18 C 6.288983 5.845843 5.306041 4.376262 2.812404 19 C 5.788533 4.944402 4.520847 3.906142 2.442481 20 C 4.863841 3.897311 3.188056 2.689857 1.467278 21 C 5.469943 4.786034 2.599151 1.467084 1.586408 22 C 6.606149 6.172228 3.887843 2.619414 2.679497 23 C 8.505366 8.404889 6.089085 4.792461 4.887724 24 C 8.791383 8.376220 6.051174 4.834655 4.712177 25 C 10.188627 9.647229 7.337167 6.189839 5.936682 26 C 11.279710 10.865491 8.500711 7.333196 7.178280 27 C 12.569201 12.058293 9.711960 8.584688 8.343531 28 C 12.871996 12.166611 9.908051 8.852538 8.461317 29 C 11.937123 11.099753 8.937073 7.939831 7.445717 30 C 10.574034 9.796438 7.608180 6.570316 6.116735 31 C 14.266975 13.503085 11.270259 10.247647 9.815186 32 H 1.080246 3.137410 4.463160 4.870548 5.411262 33 H 3.151316 1.079557 2.875648 4.062596 4.426702 34 H 5.110919 5.456843 4.160133 2.758236 2.217554 35 H 7.340267 6.892732 6.352911 5.386932 3.813208 36 H 5.941673 4.881018 2.756723 2.175186 2.211721 37 H 9.280359 9.329345 7.030728 5.733260 5.866161 38 H 11.216982 10.978952 8.584566 7.387102 7.378187 39 H 13.423648 12.994381 10.616478 9.476095 9.293580 40 H 12.357897 11.379337 9.332367 8.420190 7.824075 41 H 9.894706 8.990659 6.914509 5.949740 5.386722 42 H 4.146495 2.666596 1.086061 2.177777 2.916150 43 H 3.904509 3.175309 1.092825 2.119546 3.567529 16 17 18 19 20 16 C 0.000000 17 C 1.347028 0.000000 18 C 2.412396 1.446044 0.000000 19 C 2.784197 2.389490 1.353758 0.000000 20 C 2.439567 2.727877 2.346194 1.339033 0.000000 21 C 2.638960 3.741869 4.075622 3.660234 2.644632 22 C 3.097846 4.147177 4.666676 4.600961 3.857563 23 C 4.749099 5.609353 6.342320 6.641396 6.124195 24 C 4.808181 5.543488 5.971817 6.149591 5.719300 25 C 6.038924 6.587575 6.823690 7.025100 6.758126 26 C 7.157268 7.707058 8.052362 8.349162 8.087256 27 C 8.342397 8.779503 8.990339 9.289431 9.130753 28 C 8.568576 8.885760 8.869641 9.090485 9.041311 29 C 7.669507 7.944569 7.779656 7.898782 7.882039 30 C 6.363237 6.744283 6.679934 6.775968 6.652697 31 C 9.923224 10.163239 10.061527 10.286324 10.312595 32 H 5.545799 6.171069 6.860747 6.519301 5.703518 33 H 5.514431 6.114440 6.002336 4.920218 3.922409 34 H 1.082057 2.112219 3.396609 3.866177 3.430257 35 H 3.310129 2.180946 1.088797 2.160800 3.326601 36 H 3.477782 4.395877 4.394867 3.716966 2.709127 37 H 5.580259 6.385953 7.205856 7.610190 7.135964 38 H 7.262241 7.903247 8.427831 8.777329 8.434060 39 H 9.228558 9.676092 9.957703 10.306911 10.139518 40 H 8.125941 8.295850 7.943879 7.988071 8.069408 41 H 5.769772 6.109933 5.890633 5.862633 5.761141 42 H 4.309336 5.251256 5.279188 4.282359 2.975619 43 H 4.676023 5.872235 6.293993 5.559267 4.224647 21 22 23 24 25 21 C 0.000000 22 C 1.477353 0.000000 23 C 3.889171 2.423744 0.000000 24 C 3.612484 2.217056 1.367492 0.000000 25 C 4.864865 3.588814 2.539541 1.475932 0.000000 26 C 6.093738 4.721008 3.028434 2.508338 1.400612 27 C 7.279662 5.973813 4.409671 3.779574 2.421915 28 C 7.451757 6.309450 5.209090 4.270229 2.794427 29 C 6.493063 5.522049 4.950408 3.765442 2.422076 30 C 5.133373 4.137193 3.768330 2.486297 1.400036 31 C 8.829965 7.727422 6.620189 5.705442 4.229655 32 H 6.294884 7.319021 9.048537 9.453371 10.878351 33 H 5.003530 6.456732 8.792895 8.603773 9.780177 34 H 2.952811 3.061782 4.298720 4.660940 5.984262 35 H 4.925467 5.328051 6.758403 6.302598 6.965335 36 H 1.085143 2.130409 4.480273 3.914521 4.953906 37 H 4.931737 3.482747 1.080103 2.211400 2.943438 38 H 6.288125 4.840220 2.737560 2.738102 2.162754 39 H 8.220277 6.865059 5.070767 4.653148 3.404465 40 H 6.954172 6.157832 5.889690 4.632816 3.404747 41 H 4.485231 3.744675 4.035235 2.679174 2.147678 42 H 2.758892 4.154279 6.485695 6.219571 7.373729 43 H 3.083234 4.120474 6.095579 6.160965 7.453595 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.408071 1.399803 0.000000 29 C 2.788470 2.425922 1.399167 0.000000 30 C 2.413234 2.788158 2.407831 1.386048 0.000000 31 C 3.719926 2.453871 1.435228 2.454153 3.720401 32 H 11.912465 13.227356 13.597102 12.711322 11.339110 33 H 11.051363 12.176105 12.170619 11.035531 9.787348 34 H 6.958095 8.216251 8.616693 7.862675 6.537701 35 H 8.147777 8.964845 8.751309 7.670431 6.703809 36 H 6.255443 7.325902 7.328798 6.260146 4.972438 37 H 2.922701 4.252641 5.282351 5.303531 4.304120 38 H 1.084263 2.131119 3.384620 3.872572 3.402058 39 H 2.146662 1.083920 2.157536 3.407889 3.872062 40 H 3.872506 3.408053 2.156969 1.084042 2.147485 41 H 3.392738 3.871441 3.392158 2.144483 1.083316 42 H 8.613829 9.736741 9.785112 8.719138 7.450853 43 H 8.519837 9.749100 10.034913 9.154030 7.835768 31 32 33 34 35 31 C 0.000000 32 H 15.004416 0.000000 33 H 13.459447 4.166987 0.000000 34 H 10.002879 5.503911 6.082776 0.000000 35 H 9.852632 7.873999 6.996511 4.191174 0.000000 36 H 8.647012 6.864448 4.864294 3.962391 5.181066 37 H 6.621982 9.745460 9.771171 5.004154 7.562482 38 H 4.582959 11.781959 11.257635 6.903732 8.593157 39 H 2.675717 14.045230 13.148265 9.021999 9.919613 40 H 2.676324 13.172661 11.221904 8.443236 7.756153 41 H 4.595880 10.703759 8.915755 6.100180 5.944575 42 H 11.094149 5.195612 2.573214 4.785503 6.273350 43 H 11.400171 4.811209 3.529709 4.753732 7.327542 36 37 38 39 40 36 H 0.000000 37 H 5.552151 0.000000 38 H 6.591405 2.280050 0.000000 39 H 8.314451 4.706042 2.453785 0.000000 40 H 6.592240 6.321074 4.956579 4.303214 0.000000 41 H 4.196513 4.776198 4.296275 4.955348 2.475305 42 H 2.491658 7.490914 8.824287 10.690620 8.999778 43 H 3.228116 6.971129 8.519770 10.599099 9.613238 41 42 43 41 H 0.000000 42 H 6.659622 0.000000 43 H 7.238709 1.775761 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259364 0.0643822 0.0619646 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9310944083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8969449861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000463 0.000349 -0.000248 Rot= 1.000000 -0.000008 0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3065 3022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3327 1225. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476040 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013394 0.000008328 0.000011510 2 9 0.000018817 0.000013621 0.000002365 3 9 0.000027883 0.000001577 -0.000012292 4 8 -0.000012430 0.000023358 -0.000001194 5 1 0.000006946 -0.000002099 -0.000000067 6 7 0.000006925 -0.000015674 0.000043269 7 7 0.000014369 -0.000007325 -0.000024767 8 7 0.000010983 0.000017990 0.000036948 9 7 0.000013115 0.000001454 -0.000007301 10 7 -0.000004920 0.000000109 0.000003723 11 6 -0.000022931 -0.000002979 -0.000034386 12 6 -0.000008478 0.000032977 -0.000037806 13 6 0.000023096 0.000007875 -0.000003973 14 6 -0.000021225 -0.000022350 0.000028873 15 6 -0.000001862 0.000010397 -0.000047977 16 6 0.000013124 -0.000012711 0.000005943 17 6 -0.000035159 -0.000009901 -0.000001330 18 6 0.000002049 -0.000003894 0.000006041 19 6 0.000007180 0.000018424 0.000005141 20 6 -0.000034195 -0.000037056 0.000012421 21 6 0.000024109 0.000014258 0.000006862 22 6 -0.000005065 0.000009620 -0.000011766 23 6 -0.000020318 -0.000014788 0.000003823 24 6 0.000000482 -0.000011775 0.000002982 25 6 -0.000001472 -0.000019073 -0.000000615 26 6 -0.000007735 -0.000009213 0.000016635 27 6 0.000000396 -0.000027567 -0.000011171 28 6 -0.000004603 0.000014030 0.000012348 29 6 0.000007805 -0.000000863 -0.000021703 30 6 0.000000158 0.000037653 0.000014426 31 6 0.000009761 -0.000010768 -0.000016937 32 1 0.000000718 -0.000001383 0.000003872 33 1 0.000000849 -0.000003275 0.000004588 34 1 0.000004420 0.000001409 0.000000723 35 1 -0.000008935 -0.000004531 -0.000005281 36 1 -0.000005073 -0.000005540 0.000004169 37 1 0.000000668 0.000004348 0.000003617 38 1 0.000001265 0.000002640 0.000000872 39 1 0.000001250 -0.000003092 -0.000001925 40 1 -0.000000593 0.000001011 -0.000000810 41 1 -0.000002759 -0.000002576 0.000005825 42 1 0.000000454 -0.000000058 0.000002055 43 1 -0.000012465 0.000007410 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047977 RMS 0.000014967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030721 RMS 0.000008201 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -1.05D-07 DEPred=-9.63D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00354 0.01051 0.01064 0.01096 Eigenvalues --- 0.01183 0.01458 0.01525 0.01676 0.01788 Eigenvalues --- 0.01818 0.01839 0.01863 0.01922 0.02035 Eigenvalues --- 0.02098 0.02107 0.02154 0.02157 0.02164 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02306 0.02371 0.02381 0.02442 0.02461 Eigenvalues --- 0.02520 0.02638 0.02809 0.02943 0.03415 Eigenvalues --- 0.03904 0.04724 0.05321 0.05750 0.06643 Eigenvalues --- 0.07511 0.08757 0.09232 0.10409 0.12135 Eigenvalues --- 0.12918 0.15454 0.15873 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16048 0.16270 Eigenvalues --- 0.16733 0.17349 0.17900 0.20323 0.20995 Eigenvalues --- 0.21974 0.22711 0.22889 0.23254 0.23415 Eigenvalues --- 0.23753 0.24001 0.24290 0.24562 0.24853 Eigenvalues --- 0.24910 0.25001 0.25047 0.25823 0.26440 Eigenvalues --- 0.29000 0.30259 0.30599 0.30995 0.31803 Eigenvalues --- 0.32939 0.33287 0.34437 0.34719 0.34978 Eigenvalues --- 0.35086 0.35119 0.35260 0.35334 0.35399 Eigenvalues --- 0.35406 0.35435 0.35585 0.35649 0.35738 Eigenvalues --- 0.35940 0.35968 0.36305 0.39729 0.41178 Eigenvalues --- 0.41981 0.42542 0.43678 0.45764 0.46548 Eigenvalues --- 0.46955 0.47403 0.47891 0.48435 0.49314 Eigenvalues --- 0.49860 0.51244 0.51574 0.52669 0.54125 Eigenvalues --- 0.55142 0.56660 0.56976 0.59460 0.60206 Eigenvalues --- 0.62937 0.64785 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.08090537D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67548 -0.66423 0.05064 -0.09723 0.03533 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050112 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00007 0.00004 -0.00003 3.29226 R2 3.23932 0.00000 0.00004 -0.00002 0.00002 3.23935 R3 2.53843 -0.00002 0.00001 -0.00004 -0.00003 2.53841 R4 2.55187 0.00003 0.00002 0.00003 0.00005 2.55193 R5 1.84819 0.00000 0.00009 -0.00004 0.00005 1.84824 R6 2.59871 -0.00002 -0.00010 0.00002 -0.00008 2.59863 R7 2.56067 -0.00000 -0.00006 0.00002 -0.00004 2.56063 R8 2.50053 -0.00001 -0.00006 0.00001 -0.00005 2.50049 R9 2.55978 0.00003 0.00004 0.00002 0.00006 2.55984 R10 2.49618 -0.00000 0.00003 -0.00001 0.00002 2.49620 R11 2.53247 0.00002 0.00005 0.00000 0.00005 2.53252 R12 2.74568 0.00001 -0.00005 0.00004 -0.00001 2.74567 R13 2.45981 -0.00000 -0.00002 0.00001 -0.00001 2.45980 R14 2.60224 0.00002 -0.00002 0.00003 0.00001 2.60224 R15 2.19201 0.00001 -0.00002 0.00001 -0.00001 2.19200 R16 2.04137 -0.00000 0.00001 -0.00001 0.00001 2.04137 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00000 2.04007 R18 2.86822 0.00002 -0.00002 0.00006 0.00004 2.86826 R19 2.05236 -0.00000 0.00001 -0.00001 0.00000 2.05236 R20 2.06514 -0.00001 0.00003 -0.00003 -0.00000 2.06514 R21 2.98154 -0.00002 0.00020 -0.00011 0.00009 2.98162 R22 2.77239 -0.00001 -0.00003 0.00001 -0.00002 2.77236 R23 2.78987 -0.00000 0.00001 -0.00001 -0.00001 2.78986 R24 2.77275 -0.00003 -0.00005 -0.00002 -0.00007 2.77268 R25 2.99788 0.00002 0.00002 0.00006 0.00007 2.99795 R26 2.54551 0.00001 0.00002 0.00001 0.00002 2.54553 R27 2.04479 -0.00000 -0.00000 -0.00000 -0.00001 2.04479 R28 2.73263 0.00000 -0.00006 0.00004 -0.00001 2.73261 R29 2.55823 0.00001 0.00001 -0.00000 0.00001 2.55824 R30 2.05753 0.00000 0.00002 -0.00001 0.00001 2.05754 R31 2.53041 0.00001 0.00005 -0.00003 0.00002 2.53043 R32 2.79179 0.00000 -0.00000 0.00001 0.00001 2.79180 R33 2.05062 -0.00001 0.00002 -0.00002 0.00000 2.05062 R34 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04110 -0.00000 0.00002 -0.00002 0.00000 2.04110 R36 2.78911 -0.00000 -0.00001 0.00001 -0.00000 2.78910 R37 2.64677 0.00001 -0.00002 0.00002 0.00000 2.64678 R38 2.64569 0.00003 -0.00001 0.00004 0.00003 2.64572 R39 2.61823 -0.00002 -0.00002 -0.00001 -0.00003 2.61820 R40 2.04896 -0.00000 0.00003 -0.00002 0.00001 2.04897 R41 2.64524 0.00002 0.00000 0.00002 0.00002 2.64527 R42 2.04831 -0.00000 0.00002 -0.00001 0.00001 2.04832 R43 2.64404 0.00001 -0.00001 0.00002 0.00001 2.64405 R44 2.71219 -0.00002 0.00002 -0.00003 -0.00002 2.71217 R45 2.61925 -0.00002 -0.00001 -0.00002 -0.00003 2.61922 R46 2.04854 0.00000 0.00002 -0.00001 0.00001 2.04856 R47 2.04717 -0.00001 0.00001 -0.00001 -0.00000 2.04717 A1 1.55419 0.00002 0.00001 0.00002 0.00003 1.55422 A2 1.86620 0.00000 0.00008 -0.00001 0.00007 1.86627 A3 1.79417 0.00003 0.00007 0.00002 0.00009 1.79426 A4 1.79368 0.00002 -0.00001 0.00007 0.00006 1.79374 A5 1.91047 -0.00002 -0.00001 -0.00005 -0.00006 1.91040 A6 2.09537 0.00001 -0.00004 0.00002 -0.00002 2.09535 A7 2.27708 0.00001 0.00003 0.00004 0.00007 2.27715 A8 1.94930 0.00000 0.00002 -0.00001 0.00001 1.94931 A9 2.00033 -0.00002 -0.00002 -0.00006 -0.00008 2.00025 A10 2.15894 0.00002 0.00001 0.00005 0.00006 2.15900 A11 2.12391 0.00001 0.00001 0.00001 0.00002 2.12394 A12 1.92611 -0.00001 -0.00004 0.00002 -0.00002 1.92609 A13 2.21292 0.00001 -0.00004 0.00004 0.00001 2.21292 A14 2.14416 -0.00000 0.00007 -0.00006 0.00001 2.14417 A15 1.92414 0.00000 -0.00006 0.00007 0.00001 1.92415 A16 1.89025 -0.00000 -0.00001 0.00002 0.00002 1.89027 A17 1.90539 0.00001 -0.00002 0.00002 -0.00000 1.90539 A18 1.96278 -0.00000 0.00003 -0.00004 -0.00001 1.96278 A19 1.87526 -0.00001 0.00003 -0.00006 -0.00003 1.87524 A20 1.90540 0.00000 0.00003 -0.00002 0.00001 1.90541 A21 1.97548 0.00002 0.00001 0.00003 0.00004 1.97552 A22 2.00404 -0.00001 -0.00001 -0.00006 -0.00007 2.00397 A23 2.00843 -0.00000 0.00002 0.00003 0.00006 2.00848 A24 2.11401 -0.00001 -0.00002 -0.00002 -0.00004 2.11398 A25 2.11338 -0.00002 0.00001 -0.00003 -0.00003 2.11335 A26 2.02335 0.00000 -0.00008 0.00006 -0.00002 2.02333 A27 2.16525 -0.00001 0.00006 0.00000 0.00006 2.16532 A28 1.95379 0.00001 0.00006 -0.00003 0.00003 1.95383 A29 2.07619 -0.00000 0.00000 -0.00003 -0.00003 2.07617 A30 2.09360 -0.00000 -0.00005 0.00000 -0.00005 2.09355 A31 2.09784 -0.00000 -0.00009 0.00002 -0.00007 2.09776 A32 2.08346 -0.00000 0.00006 -0.00003 0.00003 2.08349 A33 2.10177 0.00001 0.00003 0.00001 0.00004 2.10181 A34 2.10712 0.00001 0.00000 0.00003 0.00003 2.10715 A35 2.07544 -0.00001 -0.00007 0.00001 -0.00006 2.07537 A36 2.08442 -0.00000 0.00008 -0.00004 0.00004 2.08446 A37 2.04447 0.00000 0.00010 -0.00004 0.00006 2.04453 A38 2.06010 -0.00001 -0.00005 -0.00001 -0.00006 2.06004 A39 2.16521 0.00001 -0.00003 0.00005 0.00002 2.16523 A40 2.11562 -0.00001 -0.00010 0.00002 -0.00009 2.11553 A41 2.05804 -0.00001 0.00001 0.00000 0.00002 2.05805 A42 2.11038 0.00000 -0.00005 0.00002 -0.00003 2.11034 A43 2.11065 0.00001 0.00004 -0.00001 0.00003 2.11068 A44 2.19299 0.00000 -0.00001 -0.00001 -0.00002 2.19298 A45 2.02661 0.00000 0.00003 0.00001 0.00005 2.02665 A46 2.12843 0.00000 0.00001 0.00000 0.00001 2.12844 A47 1.92603 0.00001 0.00002 0.00004 0.00006 1.92608 A48 1.94719 -0.00000 -0.00006 -0.00000 -0.00006 1.94713 A49 1.99241 -0.00001 0.00000 -0.00002 -0.00001 1.99240 A50 2.19506 0.00000 0.00003 -0.00001 0.00002 2.19508 A51 2.09561 0.00001 -0.00003 0.00002 -0.00001 2.09560 A52 1.93177 -0.00001 -0.00003 -0.00001 -0.00004 1.93173 A53 2.10224 0.00001 0.00003 0.00002 0.00005 2.10229 A54 2.24912 0.00000 -0.00000 -0.00001 -0.00001 2.24910 A55 1.99707 0.00001 -0.00000 0.00001 0.00001 1.99708 A56 2.07830 0.00001 -0.00001 0.00001 0.00000 2.07831 A57 2.20777 -0.00001 0.00001 -0.00003 -0.00002 2.20775 A58 2.11815 -0.00001 0.00001 -0.00002 -0.00001 2.11814 A59 2.08793 0.00000 -0.00001 0.00001 -0.00000 2.08793 A60 2.07710 0.00001 -0.00000 0.00001 0.00001 2.07711 A61 2.10746 -0.00000 0.00000 -0.00001 -0.00000 2.10746 A62 2.10260 0.00000 -0.00003 0.00002 -0.00001 2.10259 A63 2.07306 0.00000 0.00003 -0.00001 0.00002 2.07307 A64 2.08854 -0.00000 0.00002 -0.00002 0.00000 2.08854 A65 2.09896 -0.00000 0.00002 -0.00001 0.00001 2.09897 A66 2.09567 0.00000 -0.00005 0.00003 -0.00002 2.09565 A67 2.09717 0.00001 -0.00005 0.00004 -0.00001 2.09716 A68 2.09242 -0.00000 0.00003 -0.00002 0.00000 2.09242 A69 2.09359 -0.00000 0.00002 -0.00001 0.00001 2.09360 A70 2.08832 -0.00000 0.00005 -0.00003 0.00002 2.08834 A71 2.09552 0.00000 -0.00005 0.00003 -0.00002 2.09549 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10775 -0.00000 -0.00002 0.00000 -0.00002 2.10773 A74 2.08005 0.00000 -0.00002 0.00001 -0.00001 2.08004 A75 2.09539 0.00000 0.00004 -0.00002 0.00003 2.09541 A76 3.14162 -0.00000 -0.00016 0.00012 -0.00003 3.14159 A77 3.14146 -0.00000 0.00002 -0.00018 -0.00015 3.14131 D1 0.00626 0.00001 -0.00014 0.00031 0.00017 0.00643 D2 3.13187 0.00000 -0.00006 0.00017 0.00011 3.13198 D3 -0.00726 -0.00001 0.00013 -0.00032 -0.00019 -0.00745 D4 3.12305 -0.00000 0.00008 -0.00012 -0.00004 3.12301 D5 -0.84987 0.00001 0.00040 0.00009 0.00048 -0.84939 D6 1.67829 -0.00000 0.00036 0.00002 0.00038 1.67867 D7 2.90011 0.00001 0.00033 0.00006 0.00039 2.90050 D8 -0.00777 -0.00001 0.00010 -0.00043 -0.00033 -0.00811 D9 3.13454 0.00000 0.00003 0.00001 0.00004 3.13459 D10 0.00682 0.00001 -0.00009 0.00030 0.00021 0.00703 D11 -3.13267 0.00000 0.00005 0.00001 0.00006 -3.13261 D12 -0.00079 -0.00000 0.00001 -0.00017 -0.00016 -0.00095 D13 3.11814 -0.00000 -0.00041 -0.00003 -0.00044 3.11770 D14 0.00542 0.00001 -0.00007 0.00038 0.00031 0.00573 D15 -3.13688 -0.00000 0.00000 -0.00006 -0.00006 -3.13694 D16 -0.00403 -0.00000 0.00005 -0.00009 -0.00004 -0.00407 D17 3.13556 0.00000 -0.00007 0.00018 0.00011 3.13567 D18 -3.11984 -0.00000 0.00053 -0.00025 0.00028 -3.11957 D19 0.01975 0.00000 0.00040 0.00002 0.00043 0.02017 D20 -0.84037 -0.00000 -0.00029 -0.00027 -0.00057 -0.84094 D21 -2.99459 -0.00000 -0.00028 -0.00029 -0.00057 -2.99516 D22 1.21577 -0.00000 -0.00030 -0.00029 -0.00059 1.21518 D23 2.27314 -0.00001 -0.00081 -0.00010 -0.00091 2.27223 D24 0.11892 -0.00000 -0.00080 -0.00012 -0.00092 0.11800 D25 -1.95391 -0.00001 -0.00082 -0.00012 -0.00094 -1.95485 D26 -0.00338 -0.00000 0.00011 -0.00021 -0.00010 -0.00348 D27 -3.12999 -0.00000 0.00003 -0.00007 -0.00005 -3.13004 D28 -0.00246 -0.00000 -0.00000 -0.00004 -0.00005 -0.00251 D29 -3.13469 -0.00000 -0.00007 0.00003 -0.00003 -3.13472 D30 1.17802 0.00000 0.00002 -0.00009 -0.00007 1.17795 D31 -1.30707 0.00001 0.00005 -0.00000 0.00005 -1.30702 D32 -2.61271 0.00001 0.00010 -0.00004 0.00006 -2.61265 D33 -2.99375 -0.00000 -0.00002 -0.00003 -0.00005 -2.99380 D34 0.80434 0.00001 0.00002 0.00006 0.00007 0.80441 D35 -0.50130 0.00000 0.00006 0.00002 0.00008 -0.50121 D36 -0.89661 -0.00000 0.00007 -0.00012 -0.00006 -0.89667 D37 2.90149 0.00000 0.00010 -0.00003 0.00006 2.90155 D38 1.59585 -0.00000 0.00014 -0.00007 0.00008 1.59592 D39 -0.03284 0.00001 -0.00001 0.00014 0.00013 -0.03270 D40 -2.58323 0.00000 -0.00010 0.00008 -0.00002 -2.58325 D41 2.44235 0.00001 -0.00004 0.00008 0.00005 2.44240 D42 -0.10804 0.00000 -0.00013 0.00002 -0.00011 -0.10815 D43 0.08119 0.00000 0.00010 0.00004 0.00014 0.08133 D44 2.67829 0.00000 -0.00000 0.00005 0.00005 2.67834 D45 -2.39993 -0.00001 0.00002 -0.00002 0.00000 -2.39993 D46 0.19717 -0.00001 -0.00008 -0.00001 -0.00009 0.19708 D47 -2.87343 -0.00000 -0.00002 -0.00016 -0.00018 -2.87361 D48 0.28448 -0.00000 0.00000 -0.00014 -0.00014 0.28434 D49 -0.25291 -0.00000 0.00007 -0.00010 -0.00004 -0.25295 D50 2.90500 -0.00000 0.00009 -0.00008 0.00001 2.90501 D51 2.31178 0.00000 0.00007 -0.00019 -0.00012 2.31166 D52 -0.81350 0.00000 0.00009 -0.00017 -0.00008 -0.81358 D53 0.01802 0.00001 0.00006 0.00010 0.00015 0.01817 D54 3.06308 0.00001 0.00008 0.00020 0.00028 3.06336 D55 -2.55266 0.00000 0.00001 0.00001 0.00002 -2.55263 D56 0.49241 0.00000 0.00003 0.00012 0.00015 0.49255 D57 1.17228 -0.00000 -0.00001 0.00011 0.00010 1.17238 D58 -2.06584 0.00000 0.00001 0.00022 0.00023 -2.06561 D59 -0.23699 0.00000 -0.00015 0.00014 -0.00001 -0.23700 D60 -2.57398 -0.00000 -0.00008 0.00009 0.00001 -2.57397 D61 2.28106 0.00001 -0.00011 0.00003 -0.00008 2.28098 D62 -0.05593 0.00000 -0.00004 -0.00002 -0.00006 -0.05598 D63 3.12879 -0.00000 -0.00002 0.00002 -0.00000 3.12879 D64 -0.20732 0.00000 0.00005 -0.00001 0.00004 -0.20728 D65 -0.02929 -0.00000 -0.00005 -0.00000 -0.00005 -0.02934 D66 2.91779 0.00000 0.00003 -0.00004 -0.00000 2.91778 D67 -2.84998 0.00000 -0.00017 0.00010 -0.00007 -2.85005 D68 0.45958 -0.00000 -0.00030 0.00008 -0.00022 0.45937 D69 0.48258 -0.00000 -0.00025 0.00013 -0.00013 0.48246 D70 -2.49104 -0.00001 -0.00038 0.00011 -0.00027 -2.49131 D71 -0.24972 -0.00000 0.00036 -0.00013 0.00023 -0.24949 D72 2.71280 0.00000 0.00050 -0.00012 0.00038 2.71318 D73 2.79537 -0.00000 -0.00022 0.00011 -0.00011 2.79526 D74 -0.24679 -0.00000 -0.00024 0.00000 -0.00024 -0.24703 D75 -0.04939 0.00000 -0.00032 -0.00007 -0.00039 -0.04978 D76 3.07536 -0.00000 -0.00023 -0.00023 -0.00046 3.07490 D77 1.28744 -0.00001 -0.00021 -0.00015 -0.00036 1.28708 D78 -1.87100 -0.00001 -0.00012 -0.00031 -0.00043 -1.87143 D79 -2.66726 0.00000 -0.00025 -0.00009 -0.00033 -2.66759 D80 0.45749 -0.00000 -0.00016 -0.00024 -0.00040 0.45709 D81 0.00713 0.00001 -0.00010 0.00028 0.00017 0.00730 D82 3.13854 0.00001 -0.00004 0.00019 0.00016 3.13870 D83 -3.12197 0.00000 -0.00005 0.00006 0.00001 -3.12196 D84 0.00944 -0.00000 0.00002 -0.00003 -0.00000 0.00943 D85 -2.95184 -0.00000 0.00001 -0.00009 -0.00008 -2.95192 D86 0.19039 -0.00000 0.00004 -0.00013 -0.00009 0.19031 D87 0.20036 -0.00000 -0.00006 -0.00001 -0.00006 0.20030 D88 -2.94059 -0.00000 -0.00003 -0.00004 -0.00007 -2.94066 D89 -3.13192 -0.00000 0.00003 -0.00004 -0.00000 -3.13192 D90 0.02190 -0.00000 0.00004 -0.00004 0.00001 0.02191 D91 0.00903 -0.00000 0.00001 -0.00000 0.00001 0.00904 D92 -3.12033 -0.00000 0.00002 -0.00000 0.00002 -3.12031 D93 3.13392 0.00000 -0.00003 0.00004 0.00000 3.13392 D94 -0.00645 -0.00000 -0.00005 0.00003 -0.00002 -0.00647 D95 -0.00705 0.00000 -0.00001 0.00000 -0.00000 -0.00705 D96 3.13578 -0.00000 -0.00003 -0.00000 -0.00003 3.13575 D97 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12473 -0.00000 -0.00001 -0.00000 -0.00001 3.12471 D100 -0.01065 -0.00000 -0.00001 0.00000 -0.00001 -0.01066 D101 -0.00144 0.00000 -0.00001 0.00001 -0.00001 -0.00144 D102 -3.13984 0.00000 -0.00001 0.00001 -0.00000 -3.13984 D103 3.13394 0.00000 -0.00001 0.00000 -0.00001 3.13394 D104 -0.00445 0.00000 -0.00001 0.00001 -0.00001 -0.00446 D105 0.00339 -0.00000 0.00001 -0.00001 0.00001 0.00340 D106 -3.14001 0.00000 0.00001 0.00000 0.00001 -3.13999 D107 -3.14140 -0.00000 0.00001 -0.00001 0.00001 -3.14139 D108 -0.00161 0.00000 0.00001 -0.00000 0.00001 -0.00160 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14126 0.00000 0.00002 0.00001 0.00002 3.14128 D111 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D112 0.00148 0.00000 0.00002 -0.00000 0.00002 0.00150 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002079 0.000006 NO RMS Displacement 0.000501 0.000004 NO Predicted change in Energy=-4.514179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729856 5.239736 7.314924 2 9 0 -1.080437 8.017692 3.887895 3 9 0 3.944119 9.708151 4.069310 4 8 0 3.113560 5.632314 4.849406 5 1 0 3.280743 5.418519 3.909771 6 7 0 5.204311 7.488410 0.926868 7 7 0 4.346746 6.050422 2.432940 8 7 0 4.956348 7.084127 3.061271 9 7 0 2.067963 7.504143 8.474125 10 7 0 -0.543914 9.412364 15.372057 11 6 0 4.519464 6.341900 1.156199 12 6 0 5.456620 7.928701 2.148893 13 6 0 4.961116 7.152712 4.512592 14 6 0 3.563184 6.915628 5.054213 15 6 0 2.450964 8.030516 4.956922 16 6 0 1.093056 7.559925 4.619005 17 6 0 0.154188 8.435976 4.212094 18 6 0 0.397147 9.854453 4.353203 19 6 0 1.686978 10.265095 4.333479 20 6 0 2.694585 9.394479 4.474169 21 6 0 3.120974 7.536843 6.307545 22 6 0 2.339771 6.870751 7.369917 23 6 0 1.069056 5.464399 8.880592 24 6 0 1.347117 6.719621 9.346572 25 6 0 0.942739 7.281644 10.650021 26 6 0 0.410526 6.470334 11.660091 27 6 0 0.024466 7.013173 12.874947 28 6 0 0.173003 8.387037 13.098366 29 6 0 0.710256 9.207456 12.100394 30 6 0 1.090720 8.653318 10.888262 31 6 0 -0.223342 8.954057 14.355845 32 1 0 4.138605 5.704114 0.371908 33 1 0 5.983842 8.832555 2.414461 34 1 0 0.856175 6.508592 4.716096 35 1 0 -0.441894 10.492712 4.625471 36 1 0 3.767521 8.308650 6.712302 37 1 0 0.511405 4.672253 9.358249 38 1 0 0.303865 5.402066 11.508225 39 1 0 -0.385300 6.377766 13.651634 40 1 0 0.825970 10.270974 12.275622 41 1 0 1.507161 9.282475 10.110890 42 1 0 5.361973 8.118162 4.807127 43 1 0 5.603795 6.361781 4.907128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230613 0.000000 3 F 5.950101 5.304407 0.000000 4 O 2.854389 4.919771 4.232119 0.000000 5 H 3.745969 5.077014 4.343555 0.978045 0.000000 6 N 7.611546 6.967488 4.048491 4.816912 4.108805 7 N 5.598133 5.953265 4.027257 2.744971 1.927872 8 N 5.648503 6.164222 2.987684 2.949755 2.510350 9 N 2.566243 5.586561 5.270675 4.211367 5.162751 10 N 9.354049 11.580973 12.164786 11.764017 12.726461 11 C 6.850297 6.452080 4.488751 4.014954 3.157407 12 C 6.914274 6.764996 3.023591 4.249246 3.759807 13 C 4.685465 6.135047 2.785866 2.416302 2.488870 14 C 3.358648 4.913050 2.985520 1.375138 1.905481 15 C 3.724060 3.689685 2.414918 2.490376 2.933869 16 C 3.613415 2.338406 3.611870 2.802001 3.142389 17 C 4.725064 1.343266 4.000300 4.126084 4.355662 18 C 5.643006 2.402802 3.561322 5.044956 5.309357 19 C 5.843379 3.592763 2.339799 4.874831 5.119464 20 C 5.124693 4.060794 1.350421 3.803976 4.058372 21 C 2.868226 4.872142 3.225188 2.398637 3.203458 22 C 1.742191 5.013758 4.638833 2.912980 3.868723 23 C 1.714189 6.005552 7.030210 4.523124 5.440839 24 C 2.542467 6.113523 6.597365 4.952480 5.915284 25 C 3.988961 7.096573 7.629022 6.409360 7.373498 26 C 4.704835 8.063766 8.977177 7.375236 8.331382 27 C 6.080073 9.110267 10.008288 8.709684 9.670607 28 C 6.765907 9.302704 9.873728 9.180453 10.143985 29 C 6.299453 8.489244 8.672190 8.434118 9.383483 30 C 4.982949 7.356839 7.466771 7.048839 7.997466 31 C 8.196690 10.544637 11.124261 10.608548 11.571478 32 H 7.363641 6.704716 5.453524 4.593894 3.651571 33 H 7.417498 7.262165 2.768693 4.940548 4.604166 34 H 3.021129 2.591094 4.493430 2.425164 2.777939 35 H 6.288355 2.660353 4.490207 6.026182 6.333852 36 H 3.732755 5.618241 2.995863 3.325781 4.055119 37 H 2.445779 6.606867 8.069490 5.293637 6.157277 38 H 4.432107 8.174792 9.334413 7.230994 8.160795 39 H 6.776643 9.924876 11.029790 9.501418 10.452938 40 H 7.123123 8.891885 8.796770 9.049802 9.977960 41 H 4.920442 6.857186 6.528449 6.602076 7.518619 42 H 5.269407 6.508435 2.254495 3.352102 3.524889 43 H 4.697219 6.961310 3.828140 2.595520 2.698340 6 7 8 9 10 6 N 0.000000 7 N 2.251995 0.000000 8 N 2.186460 1.354607 0.000000 9 N 8.173006 6.618313 6.149648 0.000000 10 N 15.665477 14.235236 13.683166 7.618705 0.000000 11 C 1.355026 1.320931 2.090710 7.804660 15.399875 12 C 1.323201 2.200099 1.340154 7.188311 14.596566 13 C 3.609606 2.432580 1.452948 4.918087 12.383027 14 C 4.478432 2.869429 2.437440 3.778603 11.382436 15 C 4.910818 3.726291 3.281173 3.576937 10.924918 16 C 5.526247 4.200473 4.192606 3.976872 11.033555 17 C 6.098716 5.141381 5.119828 4.764006 11.224324 18 C 6.359777 5.810111 5.489090 5.029671 11.067800 19 C 5.629086 5.333843 4.735594 4.991288 11.293991 20 C 4.745015 4.251937 3.528396 4.468296 11.368912 21 C 5.770123 4.327184 3.756573 2.409144 9.955620 22 C 7.078133 5.392089 5.045436 1.301669 8.877482 23 C 9.190140 7.256644 7.183248 2.307290 7.767060 24 C 9.293029 7.565970 7.257025 1.377046 6.865372 25 C 10.618072 8.979063 8.587036 2.459707 5.389595 26 C 11.799107 10.040441 9.745817 3.737143 4.831686 27 C 13.031241 11.342156 10.983475 4.876901 3.509235 28 C 13.201021 11.688935 11.194697 5.074838 2.595175 29 C 12.165498 10.800490 10.209974 4.230185 3.509802 30 C 10.840111 9.427048 8.869455 2.846693 4.832453 31 C 14.558330 13.094749 12.565557 6.476647 1.159956 32 H 2.151144 2.100264 3.131424 8.554157 16.145637 33 H 2.151122 3.228109 2.128640 7.336097 14.520574 34 H 5.850178 4.196046 4.458823 4.072142 11.132909 35 H 7.388175 6.890007 6.573142 5.481156 10.801235 36 H 6.017342 4.873195 4.030234 2.576772 9.736428 37 H 10.051980 8.035489 8.076298 3.350246 7.729699 38 H 11.846194 9.956206 9.789073 4.091031 5.632976 39 H 13.942631 12.180250 11.882253 5.838991 3.491962 40 H 12.478251 11.273300 10.588686 4.863052 3.493094 41 H 10.061503 8.801154 8.150261 2.481121 5.648332 42 H 3.934191 3.308020 2.069244 4.967333 12.172600 43 H 4.155881 2.792619 2.085223 5.150783 12.514596 11 12 13 14 15 11 C 0.000000 12 C 2.093237 0.000000 13 C 3.481070 2.536682 0.000000 14 C 4.054399 3.612797 1.517819 0.000000 15 C 4.644956 4.114531 2.696078 1.577807 0.000000 16 C 5.021442 5.027737 3.890891 2.589606 1.476332 17 C 5.725319 5.712260 4.984338 3.826470 2.448335 18 C 6.289067 5.845149 5.306093 4.376288 2.812363 19 C 5.788743 4.943820 4.520950 3.906218 2.442478 20 C 4.863882 3.896698 3.188128 2.689910 1.467241 21 C 5.469920 4.785727 2.599141 1.467071 1.586445 22 C 6.606136 6.171960 3.887834 2.619396 2.679545 23 C 8.505385 8.404717 6.089167 4.792485 4.887721 24 C 8.791397 8.375946 6.051109 4.834637 4.712319 25 C 10.188657 9.646916 7.337030 6.189811 5.936912 26 C 11.279699 10.865210 8.500603 7.333155 7.178442 27 C 12.569195 12.057974 9.711795 8.584633 8.343740 28 C 12.872050 12.166250 9.907830 8.852501 8.461639 29 C 11.937206 11.099350 8.936807 7.939795 7.446103 30 C 10.574119 9.796057 7.607953 6.570295 6.117102 31 C 14.267033 13.502704 11.270008 10.247601 9.815528 32 H 1.080248 3.137455 4.463208 4.870612 5.411343 33 H 3.151347 1.079556 2.875760 4.062325 4.425901 34 H 5.110805 5.456311 4.160149 2.758242 2.217567 35 H 7.340310 6.892028 6.353019 5.387021 3.813252 36 H 5.941700 4.880790 2.756734 2.175206 2.211796 37 H 9.280403 9.329224 7.030860 5.733307 5.866132 38 H 11.216907 10.978701 8.584499 7.387036 7.378235 39 H 13.423632 12.994094 10.616346 9.476047 9.293761 40 H 12.358037 11.378919 9.332075 8.420180 7.824552 41 H 9.894819 8.990235 6.914234 5.949721 5.387165 42 H 4.146590 2.666658 1.086062 2.177792 2.916178 43 H 3.904566 3.175651 1.092825 2.119545 3.567562 16 17 18 19 20 16 C 0.000000 17 C 1.347039 0.000000 18 C 2.412426 1.446036 0.000000 19 C 2.784279 2.389531 1.353764 0.000000 20 C 2.439561 2.727825 2.346152 1.339044 0.000000 21 C 2.638968 3.741814 4.075537 3.660142 2.644595 22 C 3.097866 4.147113 4.666565 4.600833 3.857518 23 C 4.748993 5.609111 6.342026 6.641140 6.124086 24 C 4.808383 5.543629 5.971880 6.149552 5.719339 25 C 6.039304 6.587958 6.823997 7.025210 6.758268 26 C 7.157510 7.707277 8.052519 8.349179 8.087337 27 C 8.342746 8.779876 8.990656 9.289544 9.130894 28 C 8.569141 8.886427 8.870256 9.090791 9.041576 29 C 7.670207 7.945418 7.780464 7.899213 7.882376 30 C 6.363890 6.745039 6.680626 6.776321 6.652991 31 C 9.923838 10.163986 10.062235 10.286689 10.312894 32 H 5.545921 6.171360 6.861088 6.519744 5.703730 33 H 5.513564 6.113397 6.001179 4.919130 3.921399 34 H 1.082054 2.112253 3.396644 3.866257 3.430251 35 H 3.310189 2.180908 1.088804 2.160824 3.326636 36 H 3.477822 4.395842 4.394801 3.716872 2.709143 37 H 5.580090 6.385618 7.205467 7.609873 7.135820 38 H 7.262268 7.903198 8.427740 8.777188 8.434029 39 H 9.228836 9.676372 9.957932 10.306972 10.139631 40 H 8.126801 8.296926 7.944942 7.988680 8.069859 41 H 5.770568 6.110883 5.891541 5.863135 5.761523 42 H 4.309370 5.251294 5.279228 4.282435 2.975702 43 H 4.676038 5.872271 6.294027 5.559351 4.224714 21 22 23 24 25 21 C 0.000000 22 C 1.477359 0.000000 23 C 3.889211 2.423775 0.000000 24 C 3.612493 2.217063 1.367493 0.000000 25 C 4.864867 3.588818 2.539530 1.475930 0.000000 26 C 6.093745 4.721008 3.028396 2.508330 1.400613 27 C 7.279654 5.973800 4.409619 3.779552 2.421900 28 C 7.451753 6.309449 5.209063 4.270220 2.794420 29 C 6.493043 5.522040 4.950388 3.765429 2.422062 30 C 5.133363 4.137200 3.768343 2.486309 1.400053 31 C 8.829954 7.727413 6.620151 5.705424 4.229639 32 H 6.294939 7.319083 9.048608 9.453479 10.878501 33 H 5.003097 6.456351 8.792636 8.603364 9.779698 34 H 2.952850 3.061859 4.298685 4.661209 5.984695 35 H 4.925501 5.328062 6.758177 6.302823 6.965872 36 H 1.085144 2.130371 4.480285 3.914428 4.953763 37 H 4.931787 3.482784 1.080105 2.211395 2.943407 38 H 6.288120 4.840201 2.737491 2.738078 2.162749 39 H 8.220284 6.865058 5.070723 4.653138 3.404462 40 H 6.954168 6.157844 5.889692 4.632821 3.404748 41 H 4.485204 3.744674 4.035253 2.679182 2.147687 42 H 2.758851 4.154230 6.485731 6.219448 7.373520 43 H 3.083235 4.120465 6.095701 6.160845 7.453349 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408071 1.399815 0.000000 29 C 2.788467 2.425927 1.399170 0.000000 30 C 2.413256 2.788170 2.407835 1.386033 0.000000 31 C 3.719914 2.453875 1.435219 2.454155 3.720394 32 H 11.912546 13.227463 13.597309 12.711585 11.339361 33 H 11.050956 12.175635 12.170052 11.034879 9.786729 34 H 6.958386 8.216642 8.617293 7.863398 6.538387 35 H 8.148131 8.965408 8.752253 7.671624 6.704836 36 H 6.255353 7.325771 7.328610 6.259893 4.972193 37 H 2.922627 4.252550 5.282293 5.303487 4.304117 38 H 1.084267 2.131116 3.384631 3.872572 3.402078 39 H 2.146660 1.083925 2.157540 3.407893 3.872079 40 H 3.872510 3.408059 2.156963 1.084049 2.147480 41 H 3.392753 3.871450 3.392167 2.144484 1.083314 42 H 8.613668 9.736514 9.784801 8.718760 7.450516 43 H 8.519644 9.748814 10.034518 9.153560 7.835365 31 32 33 34 35 31 C 0.000000 32 H 15.004640 0.000000 33 H 13.458846 4.167021 0.000000 34 H 10.003521 5.503953 6.082047 0.000000 35 H 9.853700 7.874290 6.995339 4.191230 0.000000 36 H 8.646808 6.864540 4.863948 3.962446 5.181135 37 H 6.621908 9.745545 9.770971 5.004058 7.562124 38 H 4.582960 11.781937 11.257306 6.903801 8.593203 39 H 2.675709 14.045307 13.147852 9.022318 9.920061 40 H 2.676313 13.173009 11.221193 8.444102 7.757671 41 H 4.595883 10.704062 8.915050 6.100985 5.945865 42 H 11.093803 5.195712 2.573311 4.785521 6.273464 43 H 11.399722 4.811188 3.530233 4.753729 7.327637 36 37 38 39 40 36 H 0.000000 37 H 5.552181 0.000000 38 H 6.591360 2.279934 0.000000 39 H 8.314359 4.705955 2.453801 0.000000 40 H 6.591962 6.321051 4.956586 4.303214 0.000000 41 H 4.196185 4.776206 4.296282 4.955362 2.475321 42 H 2.491636 7.490995 8.824191 10.690436 8.999351 43 H 3.228134 6.971328 8.519671 10.598863 9.612705 41 42 43 41 H 0.000000 42 H 6.659211 0.000000 43 H 7.238232 1.775767 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259263 0.0643804 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9276422844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8934928007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000318 0.000120 -0.000085 Rot= 1.000000 -0.000002 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2700 1722. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476044 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005270 -0.000000931 0.000005868 2 9 0.000008523 0.000003046 0.000000212 3 9 0.000011965 -0.000005134 -0.000004326 4 8 -0.000003912 -0.000008777 -0.000020264 5 1 0.000002091 0.000008223 0.000020990 6 7 -0.000010457 0.000026931 -0.000000615 7 7 -0.000029233 0.000004579 0.000000158 8 7 0.000009507 0.000002293 -0.000009475 9 7 0.000006109 0.000007853 -0.000000127 10 7 -0.000001680 0.000003718 0.000012875 11 6 0.000027210 -0.000026272 0.000012481 12 6 0.000000741 0.000011341 -0.000010338 13 6 0.000016192 0.000003837 -0.000004544 14 6 -0.000014795 0.000010332 0.000010977 15 6 0.000008344 -0.000005579 -0.000038236 16 6 0.000007026 0.000006886 0.000005282 17 6 -0.000022697 -0.000010528 -0.000001278 18 6 -0.000006905 -0.000000232 0.000005555 19 6 0.000008027 0.000018937 -0.000008093 20 6 -0.000015040 -0.000023956 0.000018924 21 6 0.000016766 -0.000000218 0.000015277 22 6 0.000004756 0.000007889 -0.000008710 23 6 -0.000000881 -0.000012278 0.000001507 24 6 -0.000004102 -0.000007020 0.000000344 25 6 -0.000000661 -0.000006056 -0.000002027 26 6 -0.000003057 -0.000013972 0.000003684 27 6 -0.000004324 -0.000014495 0.000007731 28 6 0.000001830 0.000001959 0.000003245 29 6 0.000004874 0.000013195 -0.000006733 30 6 0.000000471 0.000013953 0.000005854 31 6 0.000000330 -0.000012584 -0.000023480 32 1 -0.000000301 0.000002557 0.000005739 33 1 -0.000000943 -0.000002796 0.000004731 34 1 0.000004175 0.000001342 -0.000001218 35 1 -0.000003189 -0.000005494 -0.000000267 36 1 -0.000004532 -0.000003801 -0.000002733 37 1 0.000003808 0.000002843 -0.000000685 38 1 0.000000332 0.000005296 0.000002555 39 1 0.000002521 -0.000002288 -0.000004939 40 1 -0.000000618 -0.000003423 -0.000002494 41 1 -0.000003630 -0.000000524 0.000005111 42 1 0.000000187 0.000000079 0.000000771 43 1 -0.000009558 0.000009269 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038236 RMS 0.000010146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022078 RMS 0.000005928 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.36D-08 DEPred=-4.51D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.63D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00286 0.00984 0.01056 0.01097 Eigenvalues --- 0.01174 0.01454 0.01516 0.01678 0.01788 Eigenvalues --- 0.01816 0.01849 0.01903 0.01934 0.02055 Eigenvalues --- 0.02099 0.02111 0.02155 0.02158 0.02185 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02221 Eigenvalues --- 0.02294 0.02369 0.02385 0.02435 0.02485 Eigenvalues --- 0.02524 0.02649 0.02872 0.03002 0.03889 Eigenvalues --- 0.04612 0.04688 0.05326 0.05771 0.06650 Eigenvalues --- 0.07612 0.08728 0.09180 0.09970 0.12056 Eigenvalues --- 0.12881 0.15365 0.15876 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16060 0.16190 Eigenvalues --- 0.16737 0.17259 0.18005 0.20281 0.20985 Eigenvalues --- 0.21999 0.22726 0.22828 0.23226 0.23400 Eigenvalues --- 0.23828 0.23963 0.24299 0.24657 0.24798 Eigenvalues --- 0.24970 0.25001 0.25057 0.25828 0.26481 Eigenvalues --- 0.28383 0.30171 0.30664 0.31001 0.31893 Eigenvalues --- 0.33007 0.33329 0.34387 0.34841 0.34982 Eigenvalues --- 0.35063 0.35104 0.35235 0.35338 0.35405 Eigenvalues --- 0.35424 0.35449 0.35583 0.35672 0.35746 Eigenvalues --- 0.35930 0.35973 0.36454 0.40082 0.41427 Eigenvalues --- 0.41990 0.42560 0.44865 0.45799 0.46502 Eigenvalues --- 0.46723 0.47391 0.47946 0.48938 0.49168 Eigenvalues --- 0.49925 0.51054 0.51313 0.52369 0.54408 Eigenvalues --- 0.55011 0.56237 0.57023 0.58168 0.60024 Eigenvalues --- 0.63743 0.66658 1.29031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.83393499D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42323 -0.29544 -0.12779 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045737 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 0.00001 -0.00002 0.00003 0.00000 3.29226 R2 3.23935 -0.00001 0.00002 -0.00001 0.00000 3.23935 R3 2.53841 -0.00001 -0.00001 -0.00001 -0.00003 2.53838 R4 2.55193 0.00001 0.00003 0.00001 0.00003 2.55196 R5 1.84824 -0.00002 0.00004 -0.00004 -0.00000 1.84823 R6 2.59863 0.00000 -0.00005 0.00002 -0.00003 2.59861 R7 2.56063 0.00002 -0.00003 0.00003 0.00000 2.56063 R8 2.50049 -0.00001 -0.00003 0.00000 -0.00002 2.50046 R9 2.55984 0.00000 0.00003 0.00000 0.00003 2.55987 R10 2.49620 -0.00001 0.00001 -0.00001 -0.00000 2.49619 R11 2.53252 0.00000 0.00003 -0.00001 0.00002 2.53255 R12 2.74567 -0.00000 -0.00001 0.00000 -0.00001 2.74567 R13 2.45980 0.00001 -0.00001 0.00001 0.00000 2.45980 R14 2.60224 0.00001 -0.00000 0.00002 0.00002 2.60226 R15 2.19200 0.00001 -0.00001 0.00001 0.00000 2.19200 R16 2.04137 -0.00000 0.00000 -0.00001 -0.00000 2.04137 R17 2.04007 -0.00000 0.00000 -0.00001 -0.00001 2.04006 R18 2.86826 0.00000 0.00001 0.00002 0.00003 2.86830 R19 2.05236 -0.00000 0.00000 -0.00000 -0.00000 2.05236 R20 2.06514 -0.00001 0.00000 -0.00002 -0.00002 2.06512 R21 2.98162 -0.00002 0.00007 -0.00011 -0.00004 2.98159 R22 2.77236 -0.00001 -0.00002 0.00000 -0.00002 2.77235 R23 2.78986 -0.00001 -0.00000 0.00001 0.00001 2.78987 R24 2.77268 -0.00002 -0.00004 -0.00001 -0.00005 2.77263 R25 2.99795 0.00001 0.00003 0.00004 0.00007 2.99802 R26 2.54553 0.00001 0.00001 -0.00000 0.00001 2.54554 R27 2.04479 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73261 0.00001 -0.00002 0.00004 0.00002 2.73263 R29 2.55824 0.00001 0.00001 -0.00001 0.00000 2.55825 R30 2.05754 -0.00000 0.00001 -0.00001 0.00000 2.05754 R31 2.53043 0.00001 0.00002 -0.00001 0.00000 2.53043 R32 2.79180 0.00000 0.00000 -0.00000 0.00000 2.79181 R33 2.05062 -0.00001 0.00000 -0.00001 -0.00001 2.05061 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04110 -0.00000 0.00000 -0.00001 -0.00000 2.04110 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64678 0.00001 -0.00000 0.00001 0.00001 2.64678 R38 2.64572 0.00001 0.00001 0.00002 0.00003 2.64575 R39 2.61820 -0.00001 -0.00002 -0.00000 -0.00002 2.61818 R40 2.04897 -0.00001 0.00001 -0.00001 -0.00001 2.04896 R41 2.64527 0.00001 0.00001 0.00001 0.00002 2.64529 R42 2.04832 -0.00000 0.00001 -0.00001 -0.00000 2.04832 R43 2.64405 0.00001 0.00000 0.00001 0.00001 2.64406 R44 2.71217 -0.00001 -0.00000 -0.00002 -0.00002 2.71215 R45 2.61922 -0.00001 -0.00001 -0.00001 -0.00002 2.61920 R46 2.04856 -0.00000 0.00001 -0.00001 0.00000 2.04856 R47 2.04717 -0.00000 -0.00000 -0.00001 -0.00001 2.04716 A1 1.55422 0.00001 0.00001 0.00001 0.00003 1.55425 A2 1.86627 -0.00001 0.00005 -0.00005 -0.00001 1.86627 A3 1.79426 -0.00000 0.00005 -0.00001 0.00005 1.79431 A4 1.79374 -0.00001 0.00002 -0.00001 0.00001 1.79375 A5 1.91040 0.00001 -0.00003 0.00002 -0.00001 1.91039 A6 2.09535 -0.00001 -0.00002 -0.00002 -0.00004 2.09531 A7 2.27715 0.00000 0.00004 0.00000 0.00004 2.27719 A8 1.94931 -0.00000 0.00001 -0.00001 0.00000 1.94931 A9 2.00025 0.00001 -0.00003 0.00001 -0.00003 2.00022 A10 2.15900 0.00000 0.00002 0.00001 0.00004 2.15904 A11 2.12394 -0.00001 0.00001 -0.00002 -0.00001 2.12393 A12 1.92609 -0.00000 -0.00001 -0.00001 -0.00002 1.92607 A13 2.21292 0.00001 -0.00000 0.00004 0.00003 2.21296 A14 2.14417 -0.00000 0.00002 -0.00003 -0.00001 2.14416 A15 1.92415 -0.00001 -0.00001 -0.00001 -0.00002 1.92413 A16 1.89027 0.00000 0.00001 0.00001 0.00002 1.89029 A17 1.90539 0.00001 -0.00001 0.00002 0.00002 1.90541 A18 1.96278 0.00000 0.00000 -0.00000 -0.00000 1.96278 A19 1.87524 -0.00000 -0.00001 -0.00002 -0.00002 1.87522 A20 1.90541 -0.00000 0.00001 -0.00001 0.00000 1.90542 A21 1.97552 0.00001 0.00002 0.00001 0.00004 1.97555 A22 2.00397 0.00000 -0.00003 0.00002 -0.00002 2.00396 A23 2.00848 -0.00000 0.00003 -0.00002 0.00001 2.00849 A24 2.11398 -0.00001 -0.00002 -0.00003 -0.00004 2.11393 A25 2.11335 -0.00001 -0.00001 -0.00002 -0.00003 2.11332 A26 2.02333 0.00001 -0.00002 0.00007 0.00005 2.02338 A27 2.16532 -0.00001 0.00004 -0.00000 0.00003 2.16535 A28 1.95383 0.00000 0.00003 -0.00002 0.00000 1.95383 A29 2.07617 0.00000 -0.00001 -0.00003 -0.00004 2.07613 A30 2.09355 -0.00000 -0.00003 -0.00002 -0.00005 2.09350 A31 2.09776 0.00000 -0.00005 0.00003 -0.00002 2.09775 A32 2.08349 -0.00000 0.00002 -0.00003 -0.00001 2.08348 A33 2.10181 0.00000 0.00002 0.00000 0.00003 2.10184 A34 2.10715 0.00001 0.00001 0.00002 0.00004 2.10719 A35 2.07537 0.00000 -0.00004 0.00002 -0.00002 2.07535 A36 2.08446 -0.00000 0.00003 -0.00003 0.00000 2.08446 A37 2.04453 0.00000 0.00004 -0.00004 0.00000 2.04453 A38 2.06004 -0.00000 -0.00003 0.00000 -0.00003 2.06001 A39 2.16523 0.00000 0.00000 0.00004 0.00004 2.16528 A40 2.11553 -0.00001 -0.00006 0.00004 -0.00001 2.11552 A41 2.05805 -0.00002 0.00001 -0.00001 -0.00000 2.05805 A42 2.11034 0.00001 -0.00002 0.00002 -0.00000 2.11034 A43 2.11068 0.00001 0.00002 -0.00002 0.00000 2.11068 A44 2.19298 0.00001 -0.00001 -0.00001 -0.00002 2.19296 A45 2.02665 -0.00000 0.00002 0.00000 0.00002 2.02668 A46 2.12844 0.00001 0.00001 0.00000 0.00001 2.12845 A47 1.92608 -0.00000 0.00003 0.00002 0.00005 1.92613 A48 1.94713 -0.00000 -0.00004 0.00001 -0.00002 1.94711 A49 1.99240 -0.00000 -0.00001 -0.00001 -0.00002 1.99238 A50 2.19508 -0.00000 0.00001 -0.00001 0.00000 2.19508 A51 2.09560 0.00001 -0.00001 0.00002 0.00001 2.09561 A52 1.93173 -0.00000 -0.00002 -0.00000 -0.00003 1.93170 A53 2.10229 0.00000 0.00003 0.00001 0.00003 2.10232 A54 2.24910 0.00000 -0.00001 -0.00000 -0.00001 2.24909 A55 1.99708 0.00000 0.00001 0.00001 0.00002 1.99710 A56 2.07831 0.00000 0.00000 0.00000 0.00001 2.07831 A57 2.20775 -0.00001 -0.00001 -0.00002 -0.00002 2.20773 A58 2.11814 -0.00001 -0.00000 -0.00001 -0.00002 2.11812 A59 2.08793 0.00000 -0.00000 0.00001 0.00000 2.08794 A60 2.07711 0.00000 0.00001 0.00001 0.00001 2.07712 A61 2.10746 -0.00000 -0.00000 -0.00001 -0.00001 2.10746 A62 2.10259 0.00000 -0.00001 0.00001 0.00000 2.10259 A63 2.07307 -0.00000 0.00001 -0.00001 0.00000 2.07308 A64 2.08854 -0.00000 0.00001 -0.00001 -0.00001 2.08853 A65 2.09897 -0.00000 0.00001 -0.00001 -0.00000 2.09897 A66 2.09565 0.00001 -0.00001 0.00002 0.00001 2.09566 A67 2.09716 0.00001 -0.00001 0.00003 0.00002 2.09718 A68 2.09242 -0.00001 0.00000 -0.00001 -0.00001 2.09241 A69 2.09360 -0.00000 0.00001 -0.00001 -0.00001 2.09359 A70 2.08834 -0.00001 0.00002 -0.00002 -0.00001 2.08833 A71 2.09549 0.00001 -0.00002 0.00002 0.00000 2.09550 A72 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A73 2.10773 0.00000 -0.00001 0.00001 -0.00001 2.10772 A74 2.08004 0.00000 -0.00001 0.00001 0.00001 2.08005 A75 2.09541 -0.00000 0.00002 -0.00002 0.00000 2.09542 A76 3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14155 A77 3.14131 0.00001 -0.00006 0.00030 0.00024 3.14155 D1 0.00643 -0.00000 0.00005 -0.00012 -0.00007 0.00636 D2 3.13198 -0.00000 0.00004 -0.00009 -0.00006 3.13192 D3 -0.00745 0.00000 -0.00006 0.00013 0.00007 -0.00738 D4 3.12301 0.00000 -0.00000 0.00005 0.00005 3.12306 D5 -0.84939 0.00000 0.00028 0.00002 0.00031 -0.84908 D6 1.67867 -0.00001 0.00023 0.00002 0.00026 1.67892 D7 2.90050 0.00001 0.00023 0.00007 0.00030 2.90079 D8 -0.00811 0.00001 -0.00013 0.00040 0.00027 -0.00784 D9 3.13459 -0.00000 0.00002 -0.00007 -0.00005 3.13454 D10 0.00703 -0.00001 0.00008 -0.00017 -0.00009 0.00695 D11 -3.13261 -0.00001 0.00003 -0.00018 -0.00015 -3.13276 D12 -0.00095 0.00001 -0.00007 0.00032 0.00026 -0.00069 D13 3.11770 0.00001 -0.00026 0.00030 0.00004 3.11775 D14 0.00573 -0.00002 0.00012 -0.00045 -0.00033 0.00540 D15 -3.13694 0.00000 -0.00002 0.00001 -0.00002 -3.13696 D16 -0.00407 -0.00000 -0.00001 -0.00010 -0.00011 -0.00418 D17 3.13567 -0.00000 0.00004 -0.00008 -0.00005 3.13562 D18 -3.11957 0.00000 0.00021 -0.00007 0.00014 -3.11943 D19 0.02017 0.00000 0.00026 -0.00006 0.00019 0.02037 D20 -0.84094 0.00000 -0.00030 -0.00002 -0.00032 -0.84126 D21 -2.99516 0.00000 -0.00030 -0.00002 -0.00032 -2.99548 D22 1.21518 -0.00000 -0.00031 -0.00003 -0.00035 1.21483 D23 2.27223 -0.00000 -0.00054 -0.00005 -0.00059 2.27164 D24 0.11800 -0.00000 -0.00054 -0.00005 -0.00059 0.11742 D25 -1.95485 -0.00001 -0.00055 -0.00006 -0.00061 -1.95546 D26 -0.00348 0.00000 -0.00003 0.00007 0.00005 -0.00344 D27 -3.13004 0.00000 -0.00001 0.00005 0.00004 -3.13000 D28 -0.00251 0.00000 -0.00002 0.00003 0.00001 -0.00250 D29 -3.13472 -0.00000 -0.00003 -0.00003 -0.00006 -3.13478 D30 1.17795 -0.00000 -0.00002 -0.00005 -0.00007 1.17787 D31 -1.30702 0.00000 0.00003 -0.00007 -0.00003 -1.30706 D32 -2.61265 -0.00000 0.00005 -0.00010 -0.00005 -2.61270 D33 -2.99380 -0.00000 -0.00002 -0.00004 -0.00006 -2.99386 D34 0.80441 0.00000 0.00004 -0.00006 -0.00002 0.80439 D35 -0.50121 -0.00000 0.00005 -0.00009 -0.00003 -0.50125 D36 -0.89667 -0.00000 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0.00012 0.00015 0.00027 3.06363 D55 -2.55263 0.00000 0.00000 0.00015 0.00016 -2.55248 D56 0.49255 0.00000 0.00006 0.00004 0.00010 0.49265 D57 1.17238 -0.00000 0.00003 0.00027 0.00030 1.17268 D58 -2.06561 -0.00000 0.00008 0.00016 0.00024 -2.06537 D59 -0.23700 0.00001 -0.00003 0.00015 0.00011 -0.23689 D60 -2.57397 0.00000 -0.00001 0.00009 0.00008 -2.57390 D61 2.28098 0.00001 -0.00005 0.00002 -0.00003 2.28096 D62 -0.05598 0.00000 -0.00003 -0.00003 -0.00006 -0.05605 D63 3.12879 -0.00000 -0.00001 -0.00002 -0.00003 3.12875 D64 -0.20728 0.00000 0.00003 0.00003 0.00006 -0.20722 D65 -0.02934 -0.00000 -0.00003 -0.00001 -0.00004 -0.02938 D66 2.91778 0.00000 0.00000 0.00004 0.00005 2.91783 D67 -2.85005 0.00000 -0.00006 0.00013 0.00007 -2.84998 D68 0.45937 0.00000 -0.00014 0.00013 -0.00001 0.45936 D69 0.48246 -0.00000 -0.00010 0.00007 -0.00003 0.48243 D70 -2.49131 -0.00000 -0.00018 0.00007 -0.00011 -2.49142 D71 -0.24949 -0.00000 0.00016 -0.00012 0.00003 -0.24945 D72 2.71318 -0.00000 0.00024 -0.00013 0.00011 2.71329 D73 2.79526 -0.00000 -0.00008 -0.00005 -0.00013 2.79513 D74 -0.24703 0.00000 -0.00013 0.00006 -0.00007 -0.24710 D75 -0.04978 0.00000 -0.00022 -0.00015 -0.00038 -0.05016 D76 3.07490 -0.00000 -0.00024 -0.00013 -0.00036 3.07454 D77 1.28708 -0.00000 -0.00019 -0.00023 -0.00041 1.28666 D78 -1.87143 -0.00001 -0.00020 -0.00020 -0.00040 -1.87183 D79 -2.66759 -0.00000 -0.00018 -0.00017 -0.00035 -2.66794 D80 0.45709 -0.00000 -0.00020 -0.00014 -0.00034 0.45675 D81 0.00730 -0.00000 0.00006 -0.00012 -0.00006 0.00724 D82 3.13870 0.00000 0.00007 -0.00005 0.00001 3.13871 D83 -3.12196 -0.00000 -0.00000 -0.00003 -0.00004 -3.12200 D84 0.00943 0.00000 0.00000 0.00003 0.00004 0.00947 D85 -2.95192 -0.00000 -0.00003 -0.00002 -0.00005 -2.95198 D86 0.19031 -0.00000 -0.00003 -0.00003 -0.00006 0.19024 D87 0.20030 -0.00000 -0.00004 -0.00009 -0.00013 0.20017 D88 -2.94066 -0.00000 -0.00004 -0.00010 -0.00014 -2.94080 D89 -3.13192 -0.00000 0.00000 -0.00002 -0.00002 -3.13194 D90 0.02191 -0.00000 0.00001 -0.00003 -0.00002 0.02189 D91 0.00904 -0.00000 0.00000 -0.00001 -0.00000 0.00903 D92 -3.12031 -0.00000 0.00001 -0.00002 -0.00001 -3.12032 D93 3.13392 0.00000 -0.00000 0.00002 0.00002 3.13394 D94 -0.00647 0.00000 -0.00002 0.00003 0.00001 -0.00646 D95 -0.00705 0.00000 -0.00000 0.00001 0.00001 -0.00704 D96 3.13575 0.00000 -0.00002 0.00002 -0.00000 3.13575 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12471 0.00000 -0.00001 0.00001 0.00000 3.12472 D100 -0.01066 0.00000 -0.00001 0.00000 -0.00000 -0.01066 D101 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00145 D102 -3.13984 -0.00000 -0.00000 -0.00001 -0.00001 -3.13985 D103 3.13394 0.00000 -0.00001 0.00001 0.00000 3.13394 D104 -0.00446 -0.00000 -0.00000 -0.00000 -0.00001 -0.00447 D105 0.00340 0.00000 0.00001 0.00000 0.00001 0.00341 D106 -3.13999 -0.00000 0.00001 -0.00000 0.00000 -3.13999 D107 -3.14139 0.00000 0.00000 0.00001 0.00002 -3.14138 D108 -0.00160 0.00000 0.00001 0.00001 0.00001 -0.00159 D109 0.00091 -0.00000 -0.00000 -0.00001 -0.00001 0.00090 D110 3.14128 -0.00000 0.00001 -0.00001 -0.00000 3.14128 D111 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D112 0.00150 -0.00000 0.00001 -0.00001 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002096 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-2.391501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729162 5.240122 7.314625 2 9 0 -1.080514 8.017631 3.887487 3 9 0 3.943951 9.708136 4.068877 4 8 0 3.113588 5.632406 4.849494 5 1 0 3.281162 5.418440 3.909969 6 7 0 5.204260 7.488270 0.927041 7 7 0 4.347443 6.050028 2.433265 8 7 0 4.956546 7.084119 3.061483 9 7 0 2.067755 7.504319 8.474068 10 7 0 -0.543004 9.411882 15.372597 11 6 0 4.520200 6.341311 1.156487 12 6 0 5.456314 7.928886 2.148988 13 6 0 4.961112 7.152915 4.512789 14 6 0 3.563111 6.915749 5.054242 15 6 0 2.450851 8.030545 4.956636 16 6 0 1.092979 7.559880 4.618668 17 6 0 0.154073 8.435909 4.211781 18 6 0 0.396991 9.854403 4.352904 19 6 0 1.686810 10.265084 4.333199 20 6 0 2.694434 9.394478 4.473860 21 6 0 3.120709 7.537062 6.307448 22 6 0 2.339411 6.871007 7.369775 23 6 0 1.068536 5.464673 8.880384 24 6 0 1.346821 6.719808 9.346467 25 6 0 0.942651 7.281717 10.650029 26 6 0 0.410302 6.470349 11.659988 27 6 0 0.024456 7.013063 12.874957 28 6 0 0.173349 8.386863 13.098602 29 6 0 0.710743 9.207339 12.100743 30 6 0 1.090986 8.653330 10.888497 31 6 0 -0.222788 8.953752 14.356191 32 1 0 4.139714 5.703194 0.372287 33 1 0 5.983034 8.833060 2.414453 34 1 0 0.856172 6.508529 4.715714 35 1 0 -0.442108 10.492619 4.625093 36 1 0 3.767158 8.308920 6.712246 37 1 0 0.510806 4.672569 9.358013 38 1 0 0.303367 5.402140 11.507936 39 1 0 -0.385419 6.377619 13.651554 40 1 0 0.826729 10.270797 12.276155 41 1 0 1.507530 9.282520 10.111213 42 1 0 5.361822 8.118444 4.807258 43 1 0 5.603795 6.362107 4.907539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230115 0.000000 3 F 5.950069 5.304334 0.000000 4 O 2.854364 4.919882 4.232073 0.000000 5 H 3.745956 5.077451 4.343505 0.978043 0.000000 6 N 7.611288 6.967269 4.048125 4.816718 4.108571 7 N 5.598127 5.953900 4.027379 2.744989 1.927826 8 N 5.648500 6.164399 2.987584 2.949737 2.510244 9 N 2.566230 5.586753 5.270924 4.211338 5.162775 10 N 9.353995 11.581909 12.165305 11.763962 12.726495 11 C 6.850196 6.452628 4.488829 4.014898 3.157305 12 C 6.914111 6.764641 3.023069 4.249108 3.759612 13 C 4.685570 6.135143 2.785827 2.416333 2.488781 14 C 3.358635 4.913116 2.985533 1.375123 1.905464 15 C 3.723897 3.689686 2.414907 2.490335 2.933942 16 C 3.613059 2.338425 3.611831 2.802017 3.142636 17 C 4.724575 1.343253 4.000270 4.126140 4.356018 18 C 5.642522 2.402783 3.561319 5.044974 5.309651 19 C 5.843024 3.592741 2.339817 4.874829 5.119672 20 C 5.124487 4.060760 1.350439 3.803943 4.058461 21 C 2.868230 4.872107 3.225290 2.398624 3.203468 22 C 1.742191 5.013677 4.638941 2.912954 3.868734 23 C 1.714190 6.005416 7.030334 4.523101 5.440852 24 C 2.542446 6.113653 6.597587 4.952442 5.915297 25 C 3.988938 7.096953 7.629344 6.409322 7.373523 26 C 4.704787 8.064018 8.977467 7.375143 8.331335 27 C 6.080019 9.110693 10.008642 8.709593 9.670572 28 C 6.765864 9.303394 9.874165 9.180404 10.144013 29 C 6.299437 8.490087 8.672676 8.434123 9.383581 30 C 4.982952 7.357558 7.467211 7.048863 7.997577 31 C 8.196633 10.545415 11.124731 10.608489 11.571502 32 H 7.363509 6.705522 5.453683 4.593836 3.651491 33 H 7.417298 7.261436 2.767803 4.940377 4.603944 34 H 3.020812 2.591158 4.493358 2.425163 2.778146 35 H 6.287823 2.660299 4.490246 6.026193 6.334148 36 H 3.732802 5.618188 2.996075 3.325768 4.055099 37 H 2.445801 6.606693 8.069597 5.293629 6.157303 38 H 4.432042 8.174788 9.334617 7.230852 8.160676 39 H 6.776579 9.925211 11.030118 9.501298 10.452862 40 H 7.123121 8.892923 8.797334 9.049845 9.978110 41 H 4.920468 6.858038 6.528946 6.602155 7.518797 42 H 5.269521 6.508443 2.254481 3.352123 3.524811 43 H 4.697414 6.961412 3.828100 2.595567 2.698200 6 7 8 9 10 6 N 0.000000 7 N 2.251973 0.000000 8 N 2.186445 1.354624 0.000000 9 N 8.172853 6.618401 6.149615 0.000000 10 N 15.665421 14.235338 13.683094 7.618698 0.000000 11 C 1.355026 1.320929 2.090734 7.804747 15.400073 12 C 1.323188 2.200117 1.340167 7.188131 14.596402 13 C 3.609594 2.432564 1.452944 4.918001 12.382797 14 C 4.478274 2.869524 2.437437 3.778586 11.382412 15 C 4.910494 3.726514 3.281133 3.577150 10.925361 16 C 5.525927 4.200854 4.192651 3.977108 11.034190 17 C 6.098517 5.141973 5.119987 4.764150 11.225073 18 C 6.359635 5.810710 5.489242 5.029745 11.068561 19 C 5.628949 5.334361 4.735713 4.991366 11.294615 20 C 4.744763 4.252271 3.528416 4.468455 11.369423 21 C 5.769951 4.327289 3.756560 2.409155 9.955636 22 C 7.077936 5.392154 5.045413 1.301670 8.877473 23 C 9.189930 7.256666 7.183233 2.307311 7.767004 24 C 9.292852 7.566022 7.256987 1.377056 6.865344 25 C 10.617931 8.979136 8.586992 2.459719 5.389566 26 C 11.798913 10.040426 9.745735 3.737155 4.831653 27 C 13.031073 11.342159 10.983389 4.876907 3.509209 28 C 13.200925 11.689023 11.194636 5.074837 2.595165 29 C 12.165464 10.800663 10.209953 4.230193 3.509807 30 C 10.840064 9.427228 8.869449 2.846712 4.832440 31 C 14.558247 13.094838 12.565487 6.476636 1.159958 32 H 2.151164 2.100256 3.131444 8.554293 16.145945 33 H 2.151126 3.228122 2.128642 7.335796 14.520252 34 H 5.849769 4.196281 4.458795 4.072438 11.133567 35 H 7.388043 6.890611 6.573296 5.481237 10.802177 36 H 6.017252 4.873295 4.030243 2.576698 9.736309 37 H 10.051764 8.035503 8.076291 3.350262 7.729607 38 H 11.845929 9.956102 9.788958 4.091036 5.632937 39 H 13.942428 12.180202 11.882144 5.838997 3.491929 40 H 12.478286 11.273544 10.588697 4.863066 3.493116 41 H 10.061519 8.801420 8.150299 2.481148 5.648326 42 H 3.934212 3.308043 2.069253 4.967245 12.172360 43 H 4.155987 2.792462 2.085223 5.150569 12.514061 11 12 13 14 15 11 C 0.000000 12 C 2.093265 0.000000 13 C 3.481073 2.536713 0.000000 14 C 4.054442 3.612640 1.517836 0.000000 15 C 4.645089 4.114126 2.696042 1.577788 0.000000 16 C 5.021699 5.027343 3.890924 2.589630 1.476335 17 C 5.725838 5.711912 4.984406 3.826508 2.448330 18 C 6.289654 5.844793 5.306110 4.376285 2.812346 19 C 5.789266 4.943456 4.520940 3.906206 2.442457 20 C 4.864177 3.896277 3.188096 2.689896 1.467215 21 C 5.469990 4.785537 2.599125 1.467062 1.586482 22 C 6.606161 6.171775 3.887821 2.619376 2.679587 23 C 8.505355 8.404560 6.089186 4.792482 4.887769 24 C 8.791437 8.375769 6.051043 4.834618 4.712486 25 C 10.188747 9.646745 7.336916 6.189796 5.937183 26 C 11.279692 10.865022 8.500484 7.333107 7.178647 27 C 12.569229 12.057787 9.711642 8.584586 8.344008 28 C 12.872199 12.166080 9.907647 8.852479 8.462008 29 C 11.937455 11.099204 8.936629 7.939809 7.446549 30 C 10.574354 9.795914 7.607810 6.570321 6.117521 31 C 14.267199 13.502532 11.269800 10.247572 9.815920 32 H 1.080247 3.137484 4.463199 4.870674 5.411569 33 H 3.151376 1.079553 2.875800 4.062092 4.425273 34 H 5.110887 5.455896 4.160162 2.758251 2.217561 35 H 7.340919 6.891677 6.353033 5.387016 3.813259 36 H 5.941803 4.880676 2.756716 2.175210 2.211860 37 H 9.280355 9.329078 7.030899 5.733312 5.866165 38 H 11.216784 10.978489 8.584398 7.386955 7.378329 39 H 13.423604 12.993895 10.616191 9.475983 9.293987 40 H 12.358382 11.378801 9.331890 8.420223 7.825079 41 H 9.895151 8.990120 6.914102 5.949788 5.387668 42 H 4.146644 2.666695 1.086060 2.177806 2.916126 43 H 3.904485 3.175870 1.092815 2.119537 3.567513 16 17 18 19 20 16 C 0.000000 17 C 1.347044 0.000000 18 C 2.412440 1.446046 0.000000 19 C 2.784288 2.389541 1.353765 0.000000 20 C 2.439545 2.727814 2.346146 1.339046 0.000000 21 C 2.638975 3.741747 4.075408 3.660031 2.644570 22 C 3.097859 4.146993 4.666386 4.600699 3.857495 23 C 4.748970 5.608952 6.341827 6.641016 6.124081 24 C 4.808559 5.543704 5.971895 6.149587 5.719460 25 C 6.039644 6.588252 6.824239 7.025425 6.758518 26 C 7.157745 7.707456 8.052669 8.349330 8.087535 27 C 8.343084 8.780200 8.990961 9.289816 9.131175 28 C 8.569650 8.886977 8.870790 9.091235 9.041976 29 C 7.670833 7.946113 7.781140 7.899764 7.882855 30 C 6.364463 6.745637 6.681181 6.776775 6.653413 31 C 9.924388 10.164608 10.062855 10.287202 10.313335 32 H 5.546317 6.172097 6.861911 6.520461 5.704149 33 H 5.512911 6.112683 6.000384 4.918315 3.920617 34 H 1.082051 2.112270 3.396667 3.866262 3.430219 35 H 3.310210 2.180898 1.088804 2.160849 3.326662 36 H 3.477839 4.395775 4.394660 3.716757 2.709160 37 H 5.580043 6.385429 7.205239 7.609728 7.135798 38 H 7.262324 7.903160 8.427686 8.777186 8.434109 39 H 9.229108 9.676618 9.958167 10.307194 10.139872 40 H 8.127550 8.297796 7.945814 7.989388 8.070444 41 H 5.771256 6.111620 5.892238 5.863703 5.762033 42 H 4.309360 5.251288 5.279161 4.282348 2.975631 43 H 4.676064 5.872325 6.294010 5.559304 4.224658 21 22 23 24 25 21 C 0.000000 22 C 1.477360 0.000000 23 C 3.889243 2.423807 0.000000 24 C 3.612509 2.217072 1.367493 0.000000 25 C 4.864890 3.588829 2.539516 1.475930 0.000000 26 C 6.093757 4.721008 3.028342 2.508322 1.400618 27 C 7.279666 5.973795 4.409561 3.779536 2.421892 28 C 7.451769 6.309445 5.209022 4.270202 2.794402 29 C 6.493076 5.522053 4.950382 3.765428 2.422060 30 C 5.133405 4.137227 3.768362 2.486326 1.400069 31 C 8.829963 7.727400 6.620095 5.705394 4.229608 32 H 6.295044 7.319133 9.048577 9.453553 10.878646 33 H 5.002791 6.456071 8.792416 8.603088 9.779409 34 H 2.952901 3.061932 4.298745 4.661464 5.985098 35 H 4.925374 5.327871 6.757943 6.302836 6.966155 36 H 1.085138 2.130352 4.480304 3.914388 4.953698 37 H 4.931821 3.482818 1.080103 2.211389 2.943374 38 H 6.288115 4.840189 2.737412 2.738064 2.162753 39 H 8.220289 6.865048 5.070653 4.653120 3.404455 40 H 6.954216 6.157869 5.889699 4.632828 3.404750 41 H 4.485265 3.744717 4.035295 2.679208 2.147702 42 H 2.758834 4.154222 6.485766 6.219392 7.373409 43 H 3.083177 4.120411 6.095692 6.160671 7.453063 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408066 1.399826 0.000000 29 C 2.788485 2.425953 1.399176 0.000000 30 C 2.413283 2.788187 2.407826 1.386020 0.000000 31 C 3.719893 2.453866 1.435207 2.454146 3.720371 32 H 11.912566 13.227542 13.597545 12.711946 11.339697 33 H 11.050686 12.175351 12.169740 11.034553 9.786412 34 H 6.958678 8.217028 8.617841 7.864056 6.539003 35 H 8.148313 8.965782 8.752905 7.672441 6.705490 36 H 6.255316 7.325713 7.328511 6.259771 4.972081 37 H 2.922533 4.252451 5.282221 5.303460 4.304120 38 H 1.084263 2.131105 3.384627 3.872586 3.402101 39 H 2.146650 1.083923 2.157554 3.407918 3.872095 40 H 3.872529 3.408084 2.156973 1.084050 2.147470 41 H 3.392774 3.871462 3.392157 2.144470 1.083309 42 H 8.613575 9.736381 9.784614 8.718552 7.450343 43 H 8.519370 9.748463 10.034087 9.153114 7.834986 31 32 33 34 35 31 C 0.000000 32 H 15.004903 0.000000 33 H 13.458525 4.167053 0.000000 34 H 10.004102 5.504142 6.081444 0.000000 35 H 9.854465 7.875154 6.994535 4.191267 0.000000 36 H 8.646697 6.864670 4.863728 3.962498 5.180992 37 H 6.621818 9.745483 9.770772 5.004095 7.561849 38 H 4.582941 11.781803 11.257054 6.903910 8.593151 39 H 2.675710 14.045306 13.147579 9.022634 9.920355 40 H 2.676311 13.173494 11.220862 8.444868 7.758731 41 H 4.595859 10.704516 8.914722 6.101697 5.946675 42 H 11.093590 5.195763 2.573343 4.785508 6.273396 43 H 11.399242 4.811051 3.530567 4.753753 7.327609 36 37 38 39 40 36 H 0.000000 37 H 5.552204 0.000000 38 H 6.591348 2.279797 0.000000 39 H 8.314314 4.705838 2.453790 0.000000 40 H 6.591826 6.321038 4.956601 4.303238 0.000000 41 H 4.196045 4.776235 4.296300 4.955373 2.475309 42 H 2.491629 7.491047 8.824135 10.690315 8.999118 43 H 3.228047 6.971356 8.519467 10.598526 9.612218 41 42 43 41 H 0.000000 42 H 6.659023 0.000000 43 H 7.237847 1.775761 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259206 0.0643782 0.0619646 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9270439737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8928944933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000597 0.000277 -0.000188 Rot= 1.000000 -0.000006 -0.000004 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3450 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3226 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476046 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000011801 0.000006945 2 9 0.000001553 -0.000003313 0.000001120 3 9 0.000000719 -0.000001181 0.000001459 4 8 0.000000744 -0.000016237 -0.000020993 5 1 -0.000001128 0.000004231 0.000017788 6 7 0.000018025 0.000016239 -0.000023044 7 7 0.000009553 -0.000011724 0.000009812 8 7 -0.000010787 0.000004376 -0.000020508 9 7 0.000003417 0.000004810 0.000006346 10 7 -0.000008464 0.000005278 0.000006315 11 6 -0.000011999 0.000007693 0.000027873 12 6 -0.000003082 -0.000005209 0.000002890 13 6 0.000003243 0.000002736 -0.000003336 14 6 -0.000007471 0.000022760 0.000005220 15 6 0.000007291 -0.000009960 -0.000024585 16 6 0.000002228 0.000012537 0.000003392 17 6 -0.000007590 -0.000005615 -0.000003390 18 6 -0.000008140 -0.000003492 0.000003553 19 6 0.000008256 0.000015840 -0.000008919 20 6 -0.000007357 -0.000012556 0.000011462 21 6 0.000007049 -0.000006187 0.000019206 22 6 -0.000000645 0.000006604 -0.000007612 23 6 -0.000000844 -0.000000024 -0.000007699 24 6 0.000002877 -0.000003212 0.000002452 25 6 0.000000750 0.000002554 -0.000001529 26 6 0.000001733 -0.000008926 -0.000004221 27 6 -0.000004858 -0.000000946 0.000012356 28 6 -0.000003891 -0.000002470 -0.000005862 29 6 -0.000000861 0.000011723 0.000003207 30 6 0.000001114 -0.000005444 -0.000000966 31 6 0.000012325 -0.000013624 -0.000006040 32 1 0.000001930 0.000003151 0.000003167 33 1 -0.000002328 -0.000000455 0.000002672 34 1 0.000002378 -0.000000167 -0.000001987 35 1 -0.000000099 -0.000003510 0.000002185 36 1 -0.000004047 0.000000684 -0.000003841 37 1 0.000002918 0.000000813 -0.000003140 38 1 0.000000266 0.000003129 0.000002172 39 1 0.000001886 -0.000001491 -0.000003705 40 1 -0.000001364 -0.000004206 -0.000001816 41 1 -0.000002286 0.000000301 0.000001995 42 1 -0.000000273 0.000000639 0.000000732 43 1 -0.000003370 0.000005648 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027873 RMS 0.000008235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020462 RMS 0.000004525 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -1.88D-08 DEPred=-2.39D-08 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00256 0.00953 0.01066 0.01102 Eigenvalues --- 0.01217 0.01449 0.01514 0.01669 0.01788 Eigenvalues --- 0.01819 0.01845 0.01907 0.02039 0.02051 Eigenvalues --- 0.02099 0.02125 0.02157 0.02160 0.02186 Eigenvalues --- 0.02187 0.02203 0.02213 0.02216 0.02256 Eigenvalues --- 0.02268 0.02366 0.02424 0.02465 0.02492 Eigenvalues --- 0.02531 0.02626 0.02981 0.03058 0.03908 Eigenvalues --- 0.04689 0.05296 0.05670 0.06229 0.06873 Eigenvalues --- 0.07671 0.08579 0.09177 0.09858 0.12114 Eigenvalues --- 0.12939 0.15429 0.15870 0.15966 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16073 Eigenvalues --- 0.16649 0.17169 0.18024 0.20282 0.20977 Eigenvalues --- 0.22004 0.22581 0.22727 0.22973 0.23419 Eigenvalues --- 0.23832 0.23975 0.24189 0.24647 0.24895 Eigenvalues --- 0.24990 0.25003 0.25169 0.25843 0.26488 Eigenvalues --- 0.28607 0.30087 0.30711 0.31075 0.32655 Eigenvalues --- 0.33180 0.33610 0.34388 0.34907 0.35021 Eigenvalues --- 0.35075 0.35102 0.35238 0.35343 0.35401 Eigenvalues --- 0.35427 0.35432 0.35574 0.35711 0.35747 Eigenvalues --- 0.35927 0.35983 0.36664 0.39910 0.40277 Eigenvalues --- 0.41946 0.42557 0.44775 0.45852 0.46367 Eigenvalues --- 0.46641 0.47658 0.47938 0.48759 0.49643 Eigenvalues --- 0.50175 0.50883 0.51233 0.52238 0.54142 Eigenvalues --- 0.55327 0.55712 0.57383 0.57807 0.60212 Eigenvalues --- 0.63838 0.67429 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.19860563D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17251 -0.14129 -0.03122 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016404 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 3.29226 0.00001 -0.00000 0.00002 0.00002 3.29228 R2 3.23935 -0.00001 0.00000 -0.00001 -0.00001 3.23934 R3 2.53838 -0.00000 -0.00001 -0.00000 -0.00001 2.53837 R4 2.55196 0.00000 0.00001 0.00000 0.00001 2.55197 R5 1.84823 -0.00002 0.00000 -0.00003 -0.00003 1.84821 R6 2.59861 0.00001 -0.00001 0.00002 0.00002 2.59862 R7 2.56063 0.00002 -0.00000 0.00002 0.00002 2.56065 R8 2.50046 -0.00000 -0.00001 0.00001 -0.00000 2.50046 R9 2.55987 -0.00002 0.00001 -0.00002 -0.00001 2.55986 R10 2.49619 -0.00001 -0.00000 -0.00001 -0.00001 2.49618 R11 2.53255 -0.00000 0.00001 -0.00001 -0.00000 2.53255 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00001 2.74566 R13 2.45980 0.00001 0.00000 0.00001 0.00001 2.45981 R14 2.60226 0.00000 0.00000 0.00001 0.00001 2.60227 R15 2.19200 0.00001 0.00000 0.00001 0.00001 2.19201 R16 2.04137 -0.00000 -0.00000 -0.00001 -0.00001 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00001 -0.00000 0.00001 2.86830 R19 2.05236 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06512 -0.00001 -0.00000 -0.00001 -0.00001 2.06511 R21 2.98159 -0.00001 -0.00000 -0.00007 -0.00007 2.98152 R22 2.77235 -0.00000 -0.00000 -0.00000 -0.00001 2.77234 R23 2.78987 -0.00001 0.00000 -0.00001 -0.00001 2.78986 R24 2.77263 -0.00001 -0.00001 -0.00001 -0.00002 2.77262 R25 2.99802 0.00001 0.00001 0.00005 0.00007 2.99808 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00001 0.00001 2.73264 R29 2.55825 0.00001 0.00000 0.00001 0.00001 2.55825 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53043 0.00001 0.00000 0.00000 0.00000 2.53044 R32 2.79181 -0.00000 0.00000 -0.00001 -0.00001 2.79180 R33 2.05061 -0.00000 -0.00000 -0.00001 -0.00001 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04110 -0.00000 -0.00000 -0.00001 -0.00001 2.04109 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00001 0.00001 2.64679 R38 2.64575 0.00000 0.00001 0.00000 0.00001 2.64575 R39 2.61818 0.00000 -0.00000 0.00001 0.00000 2.61819 R40 2.04896 -0.00000 -0.00000 -0.00001 -0.00001 2.04895 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04832 -0.00000 -0.00000 -0.00001 -0.00001 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00001 2.64407 R44 2.71215 -0.00000 -0.00000 -0.00001 -0.00001 2.71214 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55425 -0.00000 0.00001 -0.00000 0.00000 1.55425 A2 1.86627 0.00000 0.00000 -0.00000 0.00000 1.86627 A3 1.79431 -0.00002 0.00001 -0.00003 -0.00002 1.79428 A4 1.79375 -0.00001 0.00000 -0.00003 -0.00003 1.79373 A5 1.91039 0.00001 -0.00000 0.00003 0.00002 1.91042 A6 2.09531 -0.00001 -0.00001 -0.00002 -0.00003 2.09528 A7 2.27719 0.00000 0.00001 -0.00000 0.00001 2.27720 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00022 0.00002 -0.00001 0.00004 0.00003 2.00025 A10 2.15904 -0.00001 0.00001 -0.00001 -0.00001 2.15903 A11 2.12393 -0.00001 -0.00000 -0.00002 -0.00002 2.12391 A12 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A13 2.21296 0.00000 0.00001 0.00002 0.00002 2.21298 A14 2.14416 -0.00001 -0.00000 -0.00002 -0.00002 2.14414 A15 1.92413 -0.00001 -0.00000 -0.00002 -0.00002 1.92411 A16 1.89029 0.00000 0.00000 0.00001 0.00002 1.89030 A17 1.90541 0.00000 0.00000 0.00001 0.00001 1.90541 A18 1.96278 0.00000 -0.00000 0.00000 0.00000 1.96278 A19 1.87522 0.00000 -0.00000 -0.00000 -0.00001 1.87521 A20 1.90542 -0.00000 0.00000 0.00000 0.00000 1.90542 A21 1.97555 0.00000 0.00001 -0.00000 0.00001 1.97556 A22 2.00396 0.00000 -0.00000 0.00001 0.00001 2.00397 A23 2.00849 0.00000 0.00000 -0.00001 -0.00001 2.00849 A24 2.11393 -0.00001 -0.00001 -0.00002 -0.00002 2.11391 A25 2.11332 -0.00000 -0.00001 -0.00001 -0.00002 2.11331 A26 2.02338 0.00000 0.00001 0.00004 0.00005 2.02343 A27 2.16535 -0.00000 0.00001 0.00001 0.00002 2.16537 A28 1.95383 -0.00000 0.00000 -0.00001 -0.00001 1.95382 A29 2.07613 0.00000 -0.00001 -0.00001 -0.00002 2.07611 A30 2.09350 -0.00000 -0.00001 -0.00002 -0.00003 2.09347 A31 2.09775 0.00001 -0.00001 0.00002 0.00001 2.09776 A32 2.08348 -0.00000 -0.00000 -0.00002 -0.00002 2.08346 A33 2.10184 -0.00000 0.00001 -0.00000 0.00000 2.10184 A34 2.10719 -0.00000 0.00001 0.00000 0.00001 2.10720 A35 2.07535 0.00000 -0.00001 0.00002 0.00001 2.07536 A36 2.08446 -0.00000 0.00000 -0.00002 -0.00002 2.08445 A37 2.04453 0.00000 0.00000 -0.00001 -0.00000 2.04453 A38 2.06001 -0.00000 -0.00001 -0.00000 -0.00001 2.06000 A39 2.16528 -0.00000 0.00001 0.00000 0.00001 2.16529 A40 2.11552 -0.00001 -0.00000 -0.00001 -0.00001 2.11551 A41 2.05805 -0.00001 -0.00000 -0.00001 -0.00001 2.05804 A42 2.11034 0.00000 -0.00000 -0.00000 -0.00000 2.11034 A43 2.11068 0.00001 0.00000 0.00001 0.00001 2.11069 A44 2.19296 0.00000 -0.00000 0.00000 -0.00000 2.19296 A45 2.02668 -0.00000 0.00001 0.00000 0.00001 2.02669 A46 2.12845 0.00001 0.00000 0.00001 0.00001 2.12846 A47 1.92613 -0.00000 0.00001 -0.00001 -0.00000 1.92613 A48 1.94711 -0.00000 -0.00001 0.00001 0.00001 1.94711 A49 1.99238 0.00000 -0.00000 -0.00000 -0.00001 1.99237 A50 2.19508 -0.00000 0.00000 -0.00000 -0.00000 2.19508 A51 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A52 1.93170 0.00000 -0.00001 0.00001 0.00000 1.93171 A53 2.10232 -0.00000 0.00001 -0.00001 -0.00000 2.10232 A54 2.24909 -0.00000 -0.00000 0.00000 0.00000 2.24909 A55 1.99710 -0.00000 0.00000 0.00000 0.00000 1.99710 A56 2.07831 -0.00000 0.00000 0.00000 0.00000 2.07831 A57 2.20773 0.00000 -0.00000 -0.00000 -0.00001 2.20772 A58 2.11812 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-0.89674 -0.00000 -0.00001 0.00002 0.00001 -0.89673 D37 2.90152 0.00000 -0.00000 0.00002 0.00002 2.90154 D38 1.59588 -0.00000 -0.00001 -0.00001 -0.00002 1.59586 D39 -0.03260 0.00000 0.00002 0.00003 0.00005 -0.03255 D40 -2.58331 -0.00000 -0.00001 -0.00004 -0.00005 -2.58336 D41 2.44248 -0.00000 0.00002 0.00003 0.00004 2.44252 D42 -0.10823 -0.00000 -0.00002 -0.00005 -0.00006 -0.10829 D43 0.08134 -0.00000 0.00001 -0.00004 -0.00004 0.08130 D44 2.67831 -0.00000 -0.00000 0.00000 -0.00000 2.67831 D45 -2.39995 -0.00000 -0.00000 -0.00001 -0.00002 -2.39997 D46 0.19702 0.00000 -0.00001 0.00003 0.00002 0.19704 D47 -2.87385 0.00000 -0.00005 -0.00009 -0.00014 -2.87399 D48 0.28411 0.00000 -0.00004 -0.00011 -0.00015 0.28396 D49 -0.25303 0.00000 -0.00002 -0.00003 -0.00004 -0.25308 D50 2.90493 -0.00000 -0.00001 -0.00004 -0.00005 2.90487 D51 2.31142 -0.00000 -0.00004 -0.00011 -0.00015 2.31127 D52 -0.81380 -0.00000 -0.00004 -0.00012 -0.00016 -0.81396 D53 0.01850 0.00000 0.00006 0.00011 0.00017 0.01867 D54 3.06363 0.00000 0.00005 0.00008 0.00014 3.06377 D55 -2.55248 -0.00000 0.00003 0.00003 0.00005 -2.55242 D56 0.49265 -0.00000 0.00002 -0.00000 0.00002 0.49267 D57 1.17268 -0.00000 0.00005 0.00010 0.00016 1.17284 D58 -2.06537 -0.00000 0.00005 0.00007 0.00012 -2.06525 D59 -0.23689 0.00000 0.00002 0.00008 0.00010 -0.23680 D60 -2.57390 0.00000 0.00001 0.00006 0.00008 -2.57382 D61 2.28096 0.00000 -0.00001 -0.00001 -0.00001 2.28094 D62 -0.05605 -0.00000 -0.00001 -0.00002 -0.00003 -0.05608 D63 3.12875 0.00000 -0.00001 0.00000 -0.00000 3.12875 D64 -0.20722 0.00000 0.00001 0.00001 0.00002 -0.20720 D65 -0.02938 0.00000 -0.00001 0.00002 0.00001 -0.02937 D66 2.91783 0.00000 0.00001 0.00002 0.00003 2.91786 D67 -2.84998 -0.00000 0.00001 0.00005 0.00006 -2.84993 D68 0.45936 0.00000 -0.00001 0.00005 0.00004 0.45940 D69 0.48243 0.00000 -0.00001 0.00004 0.00004 0.48247 D70 -2.49142 0.00000 -0.00003 0.00005 0.00002 -2.49139 D71 -0.24945 -0.00000 0.00001 -0.00008 -0.00007 -0.24952 D72 2.71329 -0.00000 0.00003 -0.00009 -0.00006 2.71324 D73 2.79513 0.00000 -0.00003 0.00003 -0.00000 2.79513 D74 -0.24710 0.00000 -0.00002 0.00006 0.00004 -0.24707 D75 -0.05016 0.00000 -0.00008 -0.00001 -0.00009 -0.05025 D76 3.07454 -0.00000 -0.00008 -0.00007 -0.00014 3.07439 D77 1.28666 -0.00000 -0.00008 -0.00006 -0.00014 1.28652 D78 -1.87183 -0.00000 -0.00008 -0.00011 -0.00019 -1.87202 D79 -2.66794 -0.00000 -0.00007 -0.00005 -0.00013 -2.66806 D80 0.45675 -0.00000 -0.00007 -0.00011 -0.00018 0.45657 D81 0.00724 0.00000 -0.00000 0.00006 0.00006 0.00730 D82 3.13871 0.00000 0.00001 0.00005 0.00005 3.13876 D83 -3.12200 0.00000 -0.00001 0.00001 0.00000 -3.12199 D84 0.00947 -0.00000 0.00001 -0.00001 -0.00000 0.00947 D85 -2.95198 -0.00000 -0.00001 -0.00006 -0.00007 -2.95205 D86 0.19024 -0.00000 -0.00001 -0.00007 -0.00008 0.19016 D87 0.20017 -0.00000 -0.00002 -0.00004 -0.00007 0.20010 D88 -2.94080 -0.00000 -0.00003 -0.00005 -0.00008 -2.94088 D89 -3.13194 -0.00000 -0.00000 -0.00001 -0.00002 -3.13196 D90 0.02189 -0.00000 -0.00000 -0.00002 -0.00002 0.02187 D91 0.00903 -0.00000 -0.00000 -0.00001 -0.00001 0.00902 D92 -3.12032 -0.00000 -0.00000 -0.00002 -0.00002 -3.12034 D93 3.13394 0.00000 0.00000 0.00001 0.00002 3.13396 D94 -0.00646 0.00000 0.00000 0.00002 0.00002 -0.00644 D95 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D96 3.13575 0.00000 -0.00000 0.00001 0.00001 3.13576 D97 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12472 0.00000 0.00000 0.00000 0.00001 3.12472 D100 -0.01066 0.00000 -0.00000 0.00001 0.00001 -0.01065 D101 -0.00145 0.00000 -0.00000 0.00001 0.00001 -0.00143 D102 -3.13985 0.00000 -0.00000 0.00002 0.00002 -3.13983 D103 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D104 -0.00447 0.00000 -0.00000 0.00002 0.00002 -0.00445 D105 0.00341 -0.00000 0.00000 -0.00002 -0.00001 0.00339 D106 -3.13999 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 D107 -3.14138 -0.00000 0.00000 -0.00002 -0.00002 -3.14140 D108 -0.00159 -0.00000 0.00000 -0.00002 -0.00001 -0.00160 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13888 -0.00000 -0.00000 -0.00000 -0.00001 -3.13889 D112 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000775 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-9.222655D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729009 5.240236 7.314549 2 9 0 -1.080571 8.017543 3.887415 3 9 0 3.943859 9.708112 4.068651 4 8 0 3.113654 5.632426 4.849549 5 1 0 3.281351 5.418390 3.910076 6 7 0 5.204297 7.488189 0.927083 7 7 0 4.347636 6.049927 2.433415 8 7 0 4.956588 7.084154 3.061545 9 7 0 2.067721 7.504387 8.474058 10 7 0 -0.542947 9.411783 15.372665 11 6 0 4.520331 6.341180 1.156627 12 6 0 5.456301 7.928902 2.149005 13 6 0 4.961112 7.153040 4.512845 14 6 0 3.563096 6.915816 5.054245 15 6 0 2.450819 8.030528 4.956493 16 6 0 1.092955 7.559840 4.618536 17 6 0 0.154007 8.435845 4.211698 18 6 0 0.396906 9.854346 4.352850 19 6 0 1.686721 10.265051 4.333068 20 6 0 2.694360 9.394455 4.473707 21 6 0 3.120627 7.537155 6.307410 22 6 0 2.339312 6.871110 7.369725 23 6 0 1.068358 5.464787 8.880289 24 6 0 1.346746 6.719876 9.346431 25 6 0 0.942637 7.281742 10.650033 26 6 0 0.410167 6.470360 11.659922 27 6 0 0.024399 7.013028 12.874937 28 6 0 0.173499 8.386791 13.098689 29 6 0 0.711000 9.207287 12.100901 30 6 0 1.091161 8.653320 10.888613 31 6 0 -0.222533 8.953624 14.356331 32 1 0 4.139910 5.702966 0.372479 33 1 0 5.982929 8.833135 2.414441 34 1 0 0.856198 6.508476 4.715545 35 1 0 -0.442193 10.492530 4.625106 36 1 0 3.767008 8.309070 6.712195 37 1 0 0.510578 4.672702 9.357886 38 1 0 0.303068 5.402185 11.507786 39 1 0 -0.385567 6.377573 13.651473 40 1 0 0.827139 10.270712 12.276395 41 1 0 1.507785 9.282522 10.111386 42 1 0 5.361752 8.118605 4.807281 43 1 0 5.603814 6.362293 4.907666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229954 0.000000 3 F 5.950069 5.304315 0.000000 4 O 2.854344 4.919961 4.232051 0.000000 5 H 3.745923 5.077644 4.343475 0.978030 0.000000 6 N 7.611217 6.967305 4.047988 4.816677 4.108532 7 N 5.598060 5.954079 4.027325 2.744945 1.927779 8 N 5.648481 6.164459 2.987480 2.949725 2.510217 9 N 2.566236 5.586803 5.271044 4.211328 5.162772 10 N 9.353974 11.582051 12.165524 11.763938 12.726483 11 C 6.850077 6.452712 4.488700 4.014815 3.157229 12 C 6.914078 6.764660 3.022931 4.249087 3.759581 13 C 4.685601 6.135182 2.785768 2.416348 2.488762 14 C 3.358633 4.913139 2.985513 1.375132 1.905462 15 C 3.723864 3.689689 2.414896 2.490318 2.933945 16 C 3.612978 2.338427 3.611800 2.802056 3.142738 17 C 4.724429 1.343249 4.000263 4.126200 4.356179 18 C 5.642354 2.402793 3.561323 5.045002 5.309781 19 C 5.842926 3.592743 2.339822 4.874844 5.119755 20 C 5.124433 4.060754 1.350444 3.803936 4.058489 21 C 2.868234 4.872085 3.225338 2.398625 3.203468 22 C 1.742201 5.013620 4.638991 2.912942 3.868721 23 C 1.714183 6.005268 7.030375 4.523074 5.440818 24 C 2.542441 6.113646 6.597690 4.952420 5.915279 25 C 3.988932 7.097026 7.629495 6.409303 7.373512 26 C 4.704765 8.063991 8.977606 7.375104 8.331293 27 C 6.080000 9.110739 10.008812 8.709559 9.670540 28 C 6.765848 9.303581 9.874366 9.180379 10.144001 29 C 6.299445 8.490381 8.672903 8.434126 9.383606 30 C 4.982963 7.357813 7.467419 7.048870 7.997604 31 C 8.196613 10.545648 11.124947 10.608459 11.571487 32 H 7.363348 6.705629 5.453560 4.593728 3.651397 33 H 7.417264 7.261396 2.767635 4.940347 4.603904 34 H 3.020769 2.591169 4.493305 2.425186 2.778207 35 H 6.287592 2.660315 4.490257 6.026196 6.334268 36 H 3.732829 5.618131 2.996151 3.325770 4.055091 37 H 2.445791 6.606495 8.069620 5.293597 6.157261 38 H 4.432017 8.174632 9.334725 7.230804 8.160614 39 H 6.776546 9.925188 11.030272 9.501245 10.452805 40 H 7.123130 8.893319 8.797587 9.049856 9.978150 41 H 4.920499 6.858394 6.529183 6.602192 7.518863 42 H 5.269556 6.508448 2.254446 3.352136 3.524799 43 H 4.697469 6.961448 3.828041 2.595569 2.698142 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186443 1.354620 0.000000 9 N 8.172833 6.618371 6.149589 0.000000 10 N 15.665435 14.235311 13.683070 7.618696 0.000000 11 C 1.355038 1.320923 2.090704 7.804687 15.400036 12 C 1.323188 2.200131 1.340165 7.188115 14.596407 13 C 3.609591 2.432537 1.452940 4.917964 12.382741 14 C 4.478237 2.869498 2.437418 3.778583 11.382409 15 C 4.910388 3.726476 3.281056 3.577269 10.925527 16 C 5.525857 4.200898 4.192631 3.977222 11.034362 17 C 6.098538 5.142122 5.120029 4.764203 11.225212 18 C 6.359684 5.810861 5.489274 5.029740 11.068672 19 C 5.628946 5.334456 4.735705 4.991415 11.294786 20 C 4.744700 4.252292 3.528366 4.468539 11.369597 21 C 5.769921 4.327266 3.756541 2.409160 9.955644 22 C 7.077892 5.392111 5.045387 1.301673 8.877470 23 C 9.189865 7.256599 7.183206 2.307319 7.766984 24 C 9.292816 7.565974 7.256959 1.377061 6.865333 25 C 10.617914 8.979098 8.586966 2.459726 5.389554 26 C 11.798876 10.040361 9.745705 3.737168 4.831651 27 C 13.031052 11.342104 10.983360 4.876919 3.509210 28 C 13.200924 11.688988 11.194600 5.074833 2.595163 29 C 12.165493 10.800664 10.209930 4.230195 3.509792 30 C 10.840087 9.427229 8.869430 2.846715 4.832422 31 C 14.558251 13.094802 12.565444 6.476626 1.159961 32 H 2.151168 2.100236 3.131409 8.554220 16.145899 33 H 2.151135 3.228125 2.128627 7.335760 14.520243 34 H 5.849636 4.196251 4.458735 4.072597 11.133777 35 H 7.388118 6.890769 6.573324 5.481159 10.802231 36 H 6.017239 4.873276 4.030231 2.576675 9.736294 37 H 10.051686 8.035425 8.076262 3.350267 7.729578 38 H 11.845873 9.956018 9.788935 4.091058 5.632931 39 H 13.942386 12.180123 11.882106 5.839003 3.491948 40 H 12.478334 11.273562 10.588671 4.863061 3.493105 41 H 10.061572 8.801458 8.150295 2.481156 5.648298 42 H 3.934228 3.308036 2.069261 4.967208 12.172310 43 H 4.155994 2.792395 2.085221 5.150484 12.513923 11 12 13 14 15 11 C 0.000000 12 C 2.093254 0.000000 13 C 3.481034 2.536713 0.000000 14 C 4.054371 3.612615 1.517840 0.000000 15 C 4.644971 4.114030 2.695994 1.577751 0.000000 16 C 5.021639 5.027284 3.890925 2.589635 1.476332 17 C 5.725894 5.711919 4.984430 3.826521 2.448335 18 C 6.289738 5.844805 5.306093 4.376262 2.812339 19 C 5.789290 4.943426 4.520904 3.906182 2.442457 20 C 4.864122 3.896205 3.188047 2.689866 1.467206 21 C 5.469926 4.785517 2.599114 1.467060 1.586517 22 C 6.606077 6.171748 3.887813 2.619369 2.679621 23 C 8.505241 8.404528 6.089195 4.792475 4.887780 24 C 8.791356 8.375747 6.051019 4.834611 4.712573 25 C 10.188685 9.646733 7.336878 6.189794 5.937313 26 C 11.279598 10.865006 8.500463 7.333100 7.178742 27 C 12.569151 12.057778 9.711608 8.584582 8.344134 28 C 12.872153 12.166070 9.907579 8.852470 8.462179 29 C 11.937450 11.099207 8.936554 7.939815 7.446764 30 C 10.574343 9.795916 7.607745 6.570330 6.117727 31 C 14.267158 13.502519 11.269716 10.247559 9.816103 32 H 1.080244 3.137470 4.463151 4.870591 5.411447 33 H 3.151369 1.079551 2.875783 4.062052 4.425156 34 H 5.110749 5.455794 4.160152 2.758249 2.217546 35 H 7.341029 6.891698 6.352992 5.386965 3.813239 36 H 5.941752 4.880671 2.756707 2.175210 2.211884 37 H 9.280225 9.329040 7.030914 5.733302 5.866156 38 H 11.216662 10.978474 8.584408 7.386952 7.378378 39 H 13.423499 12.993877 10.616160 9.475969 9.294085 40 H 12.358403 11.378808 9.331792 8.420229 7.825326 41 H 9.895182 8.990138 6.914031 5.949813 5.387924 42 H 4.146625 2.666713 1.086058 2.177810 2.916086 43 H 3.904442 3.175883 1.092808 2.119529 3.567460 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412432 1.446053 0.000000 19 C 2.784281 2.389548 1.353770 0.000000 20 C 2.439526 2.727815 2.346145 1.339049 0.000000 21 C 2.638989 3.741722 4.075332 3.659990 2.644566 22 C 3.097869 4.146937 4.666280 4.600651 3.857492 23 C 4.748935 5.608829 6.341670 6.640943 6.124062 24 C 4.808632 5.543705 5.971846 6.149606 5.719517 25 C 6.039775 6.588327 6.824267 7.025514 6.758630 26 C 7.157812 7.707450 8.052629 8.349375 8.087617 27 C 8.343199 8.780257 8.990985 9.289914 9.131295 28 C 8.569845 8.887148 8.870926 9.091415 9.042148 29 C 7.671099 7.946376 7.781365 7.900008 7.883072 30 C 6.364712 6.745869 6.681366 6.776986 6.653611 31 C 9.924605 10.164815 10.063033 10.287415 10.313527 32 H 5.546253 6.172168 6.862025 6.520508 5.704103 33 H 5.512818 6.112635 6.000329 4.918223 3.920504 34 H 1.082050 2.112271 3.396667 3.866254 3.430190 35 H 3.310196 2.180898 1.088803 2.160859 3.326658 36 H 3.477832 4.395718 4.394539 3.716679 2.709144 37 H 5.579979 6.385267 7.205050 7.609631 7.135759 38 H 7.262311 7.903051 8.427553 8.777160 8.434142 39 H 9.229178 9.676620 9.958143 10.307257 10.139966 40 H 8.127871 8.298144 7.946133 7.989704 8.070705 41 H 5.771578 6.111947 5.892518 5.863987 5.762283 42 H 4.309348 5.251283 5.279109 4.282284 2.975575 43 H 4.676063 5.872341 6.293977 5.559253 4.224601 21 22 23 24 25 21 C 0.000000 22 C 1.477357 0.000000 23 C 3.889245 2.423814 0.000000 24 C 3.612513 2.217076 1.367494 0.000000 25 C 4.864900 3.588835 2.539513 1.475932 0.000000 26 C 6.093770 4.721016 3.028326 2.508322 1.400621 27 C 7.279681 5.973803 4.409548 3.779536 2.421893 28 C 7.451773 6.309442 5.209010 4.270193 2.794392 29 C 6.493088 5.522060 4.950390 3.765434 2.422065 30 C 5.133418 4.137236 3.768372 2.486333 1.400073 31 C 8.829962 7.727391 6.620077 5.705380 4.229593 32 H 6.294966 7.319028 9.048425 9.453449 10.878566 33 H 5.002753 6.456030 8.792381 8.603054 9.779383 34 H 2.952939 3.061993 4.298765 4.661591 5.985278 35 H 4.925249 5.327700 6.757703 6.302708 6.966108 36 H 1.085133 2.130350 4.480323 3.914385 4.953690 37 H 4.931820 3.482822 1.080100 2.211387 2.943367 38 H 6.288135 4.840204 2.737395 2.738070 2.162758 39 H 8.220298 6.865049 5.070629 4.653113 3.404452 40 H 6.954223 6.157871 5.889707 4.632830 3.404752 41 H 4.485287 3.744736 4.035319 2.679224 2.147709 42 H 2.758825 4.154216 6.485783 6.219373 7.373376 43 H 3.083148 4.120389 6.095705 6.160612 7.452968 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408063 1.399829 0.000000 29 C 2.788500 2.425969 1.399180 0.000000 30 C 2.413293 2.788194 2.407816 1.386018 0.000000 31 C 3.719883 2.453857 1.435202 2.454138 3.720355 32 H 11.912441 13.227440 13.597491 12.711947 11.339688 33 H 11.050669 12.175337 12.169711 11.034524 9.786384 34 H 6.958790 8.217185 8.618077 7.864359 6.539291 35 H 8.148190 8.965732 8.752989 7.672627 6.705624 36 H 6.255336 7.325724 7.328483 6.259723 4.972035 37 H 2.922504 4.252428 5.282205 5.303468 4.304128 38 H 1.084258 2.131097 3.384617 3.872596 3.402109 39 H 2.146644 1.083920 2.157563 3.407934 3.872098 40 H 3.872541 3.408101 2.156982 1.084047 2.147465 41 H 3.392784 3.871467 3.392143 2.144458 1.083307 42 H 8.613570 9.736361 9.784546 8.718464 7.450266 43 H 8.519308 9.748371 10.033932 9.152937 7.834830 31 32 33 34 35 31 C 0.000000 32 H 15.004860 0.000000 33 H 13.458492 4.167048 0.000000 34 H 10.004357 5.503984 6.081323 0.000000 35 H 9.854604 7.875306 6.994486 4.191264 0.000000 36 H 8.646658 6.864608 4.863706 3.962520 5.180812 37 H 6.621797 9.745308 9.770734 5.004083 7.561573 38 H 4.582923 11.781634 11.257049 6.903938 8.592922 39 H 2.675713 14.045168 13.147563 9.022745 9.920251 40 H 2.676315 13.173534 11.220826 8.445219 7.759036 41 H 4.595839 10.704561 8.914697 6.102048 5.946915 42 H 11.093505 5.195737 2.573343 4.785494 6.273316 43 H 11.399061 4.810993 3.530574 4.753750 7.327544 36 37 38 39 40 36 H 0.000000 37 H 5.552224 0.000000 38 H 6.591400 2.279754 0.000000 39 H 8.314333 4.705800 2.453772 0.000000 40 H 6.591752 6.321047 4.956608 4.303257 0.000000 41 H 4.195974 4.776257 4.296312 4.955374 2.475291 42 H 2.491623 7.491071 8.824171 10.690304 8.998997 43 H 3.228021 6.971386 8.519466 10.598448 9.612000 41 42 43 41 H 0.000000 42 H 6.658926 0.000000 43 H 7.237672 1.775754 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259201 0.0643776 0.0619646 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9297309958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8955814052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000039 -0.000024 0.000008 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3241 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476047 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002127 -0.000007507 0.000000831 2 9 0.000000036 -0.000003659 0.000001344 3 9 -0.000001750 0.000001979 0.000002458 4 8 0.000000883 -0.000009219 -0.000007213 5 1 -0.000000665 0.000002122 0.000005948 6 7 0.000008680 0.000006439 -0.000015835 7 7 0.000004250 0.000003520 0.000002676 8 7 0.000001387 0.000001116 -0.000006304 9 7 -0.000000999 0.000001377 0.000004658 10 7 0.000004774 -0.000000229 0.000005156 11 6 -0.000003181 0.000002235 0.000011361 12 6 -0.000007642 -0.000005013 0.000004949 13 6 -0.000000152 0.000001463 -0.000002290 14 6 -0.000003648 0.000016709 0.000002683 15 6 0.000002522 -0.000007461 -0.000014273 16 6 0.000000705 0.000006531 0.000001967 17 6 -0.000001854 -0.000001352 -0.000002397 18 6 -0.000004667 -0.000005440 0.000001381 19 6 0.000004847 0.000009654 -0.000004118 20 6 -0.000004889 -0.000004528 0.000004603 21 6 0.000001722 -0.000006531 0.000015694 22 6 0.000002551 0.000002129 -0.000002548 23 6 0.000004604 0.000001839 -0.000005043 24 6 0.000001846 0.000000600 0.000001187 25 6 0.000000749 0.000003156 -0.000000728 26 6 0.000001652 -0.000002542 -0.000004965 27 6 -0.000000832 0.000002615 0.000007188 28 6 0.000005587 -0.000004697 -0.000001357 29 6 -0.000001200 0.000003511 0.000004599 30 6 -0.000000361 -0.000008314 -0.000002591 31 6 -0.000013017 -0.000003515 -0.000005343 32 1 0.000001700 0.000002491 -0.000000138 33 1 -0.000001662 0.000001521 0.000001084 34 1 0.000001120 -0.000001154 -0.000001271 35 1 -0.000000275 -0.000001484 0.000001578 36 1 -0.000002514 0.000002787 -0.000002452 37 1 0.000002360 -0.000000883 -0.000001899 38 1 0.000000646 0.000000013 0.000000699 39 1 0.000001314 -0.000001389 -0.000001008 40 1 -0.000001403 -0.000002676 -0.000000250 41 1 -0.000001340 -0.000000052 -0.000000198 42 1 -0.000000317 0.000001363 0.000000584 43 1 0.000000559 0.000002473 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016709 RMS 0.000004701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012016 RMS 0.000002362 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -9.43D-09 DEPred=-9.22D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.95D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00236 0.00888 0.01067 0.01104 Eigenvalues --- 0.01219 0.01438 0.01507 0.01628 0.01788 Eigenvalues --- 0.01819 0.01858 0.01911 0.02015 0.02093 Eigenvalues --- 0.02100 0.02151 0.02158 0.02170 0.02186 Eigenvalues --- 0.02187 0.02191 0.02213 0.02217 0.02226 Eigenvalues --- 0.02352 0.02400 0.02435 0.02485 0.02526 Eigenvalues --- 0.02620 0.02964 0.03009 0.03781 0.04199 Eigenvalues --- 0.04793 0.05301 0.05819 0.06598 0.06880 Eigenvalues --- 0.07734 0.07979 0.09212 0.09789 0.12080 Eigenvalues --- 0.12993 0.15486 0.15755 0.15880 0.15967 Eigenvalues --- 0.16000 0.16001 0.16007 0.16025 0.16099 Eigenvalues --- 0.16562 0.17114 0.17905 0.20323 0.20939 Eigenvalues --- 0.21965 0.22118 0.22738 0.22919 0.23449 Eigenvalues --- 0.23827 0.23940 0.24152 0.24604 0.24877 Eigenvalues --- 0.24999 0.25008 0.25280 0.25864 0.26744 Eigenvalues --- 0.28949 0.30129 0.30870 0.31133 0.32592 Eigenvalues --- 0.33163 0.33243 0.34443 0.34771 0.34985 Eigenvalues --- 0.35083 0.35168 0.35211 0.35345 0.35383 Eigenvalues --- 0.35418 0.35437 0.35612 0.35686 0.35749 Eigenvalues --- 0.35930 0.35983 0.36354 0.38766 0.40473 Eigenvalues --- 0.41947 0.42547 0.44248 0.45789 0.46611 Eigenvalues --- 0.46630 0.47462 0.47891 0.49090 0.49648 Eigenvalues --- 0.49932 0.51137 0.51703 0.52292 0.53645 Eigenvalues --- 0.55132 0.56049 0.57226 0.58444 0.60240 Eigenvalues --- 0.64097 0.64871 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.44453083D-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: 1.67522 -0.67522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023322 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 0.00000 0.00001 0.00001 0.00002 3.29230 R2 3.23934 -0.00000 -0.00001 -0.00001 -0.00001 3.23932 R3 2.53837 0.00000 -0.00001 -0.00000 -0.00001 2.53836 R4 2.55197 -0.00000 0.00001 0.00001 0.00002 2.55199 R5 1.84821 -0.00001 -0.00002 -0.00000 -0.00002 1.84819 R6 2.59862 0.00001 0.00001 0.00000 0.00001 2.59864 R7 2.56065 0.00000 0.00002 0.00000 0.00002 2.56067 R8 2.50046 0.00000 -0.00000 0.00000 0.00000 2.50046 R9 2.55986 -0.00001 -0.00001 0.00000 -0.00000 2.55986 R10 2.49618 -0.00000 -0.00001 -0.00000 -0.00001 2.49617 R11 2.53255 -0.00000 -0.00000 0.00000 -0.00000 2.53254 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00001 2.45981 R14 2.60227 -0.00000 0.00001 -0.00000 0.00001 2.60227 R15 2.19201 0.00000 0.00000 0.00000 0.00001 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00001 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00001 2.04005 R18 2.86830 0.00000 0.00000 0.00001 0.00002 2.86832 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00001 2.05235 R20 2.06511 -0.00000 -0.00001 -0.00000 -0.00001 2.06509 R21 2.98152 -0.00000 -0.00005 -0.00001 -0.00005 2.98146 R22 2.77234 0.00000 -0.00000 -0.00001 -0.00001 2.77233 R23 2.78986 -0.00000 -0.00000 -0.00002 -0.00003 2.78984 R24 2.77262 -0.00000 -0.00001 -0.00003 -0.00004 2.77258 R25 2.99808 0.00001 0.00004 0.00006 0.00011 2.99819 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73264 0.00000 0.00001 -0.00001 0.00000 2.73264 R29 2.55825 0.00001 0.00001 0.00002 0.00003 2.55828 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53044 0.00000 0.00000 0.00002 0.00002 2.53045 R32 2.79180 -0.00000 -0.00000 -0.00001 -0.00001 2.79179 R33 2.05060 -0.00000 -0.00001 -0.00000 -0.00001 2.05059 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00001 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00001 2.64680 R38 2.64575 -0.00000 0.00001 0.00000 0.00001 2.64576 R39 2.61819 0.00001 0.00000 0.00000 0.00000 2.61819 R40 2.04895 -0.00000 -0.00001 -0.00000 -0.00001 2.04894 R41 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64530 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R43 2.64407 -0.00000 0.00000 0.00000 0.00001 2.64407 R44 2.71214 0.00000 -0.00001 -0.00000 -0.00001 2.71213 R45 2.61919 0.00000 -0.00000 0.00000 -0.00000 2.61919 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00001 2.04855 R47 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55425 -0.00000 0.00000 -0.00000 0.00000 1.55425 A2 1.86627 0.00000 0.00000 0.00001 0.00001 1.86628 A3 1.79428 -0.00001 -0.00002 -0.00001 -0.00002 1.79426 A4 1.79373 -0.00000 -0.00002 0.00001 -0.00001 1.79372 A5 1.91042 0.00000 0.00002 -0.00001 0.00001 1.91042 A6 2.09528 -0.00000 -0.00002 -0.00001 -0.00003 2.09526 A7 2.27720 0.00000 0.00000 0.00002 0.00002 2.27722 A8 1.94931 -0.00000 -0.00000 -0.00000 -0.00000 1.94930 A9 2.00025 0.00001 0.00002 -0.00000 0.00002 2.00027 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A11 2.12391 -0.00000 -0.00001 0.00000 -0.00001 2.12389 A12 1.92607 0.00001 -0.00000 0.00001 0.00001 1.92608 A13 2.21298 -0.00000 0.00001 0.00001 0.00002 2.21300 A14 2.14414 -0.00000 -0.00001 -0.00002 -0.00003 2.14411 A15 1.92411 0.00000 -0.00002 0.00001 -0.00001 1.92410 A16 1.89030 0.00000 0.00001 0.00001 0.00002 1.89032 A17 1.90541 -0.00000 0.00001 -0.00000 0.00000 1.90542 A18 1.96278 -0.00000 0.00000 -0.00000 0.00000 1.96278 A19 1.87521 -0.00000 -0.00000 -0.00001 -0.00001 1.87520 A20 1.90542 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97556 -0.00000 0.00000 0.00001 0.00001 1.97557 A22 2.00397 0.00000 0.00001 -0.00001 -0.00000 2.00396 A23 2.00849 -0.00000 -0.00000 -0.00000 -0.00001 2.00848 A24 2.11391 -0.00000 -0.00002 -0.00002 -0.00004 2.11387 A25 2.11331 -0.00000 -0.00001 0.00000 -0.00001 2.11330 A26 2.02343 0.00000 0.00003 0.00001 0.00004 2.02347 A27 2.16537 -0.00000 0.00001 0.00002 0.00003 2.16540 A28 1.95382 -0.00000 -0.00001 0.00001 0.00001 1.95382 A29 2.07611 0.00000 -0.00001 -0.00000 -0.00001 2.07610 A30 2.09347 -0.00000 -0.00002 -0.00004 -0.00006 2.09340 A31 2.09776 0.00000 0.00001 -0.00001 0.00000 2.09776 A32 2.08346 -0.00000 -0.00001 0.00000 -0.00001 2.08345 A33 2.10184 -0.00000 0.00000 0.00001 0.00001 2.10185 A34 2.10720 -0.00000 0.00001 -0.00000 0.00001 2.10721 A35 2.07536 0.00000 0.00001 0.00000 0.00001 2.07537 A36 2.08445 -0.00000 -0.00001 -0.00000 -0.00001 2.08443 A37 2.04453 0.00000 -0.00000 0.00003 0.00003 2.04456 A38 2.06000 -0.00000 -0.00000 -0.00002 -0.00002 2.05998 A39 2.16529 -0.00000 0.00001 -0.00001 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2.11812 0.00000 -0.00000 0.00000 -0.00000 2.11811 A59 2.08794 -0.00000 0.00000 0.00000 0.00000 2.08794 A60 2.07713 -0.00000 0.00000 -0.00000 0.00000 2.07713 A61 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A62 2.10260 0.00000 0.00001 0.00000 0.00001 2.10261 A63 2.07307 -0.00000 -0.00001 -0.00000 -0.00001 2.07306 A64 2.08852 -0.00000 -0.00001 -0.00000 -0.00001 2.08852 A65 2.09897 -0.00000 -0.00001 -0.00000 -0.00001 2.09896 A66 2.09568 0.00000 0.00001 0.00000 0.00001 2.09569 A67 2.09720 0.00000 0.00001 0.00000 0.00001 2.09721 A68 2.09240 -0.00000 -0.00001 -0.00000 -0.00001 2.09239 A69 2.09358 0.00000 -0.00001 -0.00000 -0.00001 2.09358 A70 2.08832 -0.00000 -0.00001 -0.00000 -0.00001 2.08830 A71 2.09551 0.00000 0.00001 0.00000 0.00001 2.09552 A72 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A73 2.10772 0.00000 0.00000 0.00000 0.00001 2.10773 A74 2.08006 -0.00000 0.00001 0.00000 0.00001 2.08007 A75 2.09540 -0.00000 -0.00001 -0.00000 -0.00001 2.09539 A76 3.14157 0.00000 0.00001 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-0.50128 D36 -0.89673 -0.00000 0.00000 -0.00003 -0.00002 -0.89675 D37 2.90154 0.00000 0.00001 0.00001 0.00003 2.90156 D38 1.59586 -0.00000 -0.00001 -0.00002 -0.00003 1.59583 D39 -0.03255 -0.00000 0.00004 0.00002 0.00006 -0.03249 D40 -2.58336 -0.00000 -0.00003 -0.00006 -0.00010 -2.58345 D41 2.44252 -0.00000 0.00003 -0.00001 0.00001 2.44253 D42 -0.10829 -0.00000 -0.00004 -0.00010 -0.00014 -0.10843 D43 0.08130 -0.00000 -0.00003 -0.00001 -0.00003 0.08127 D44 2.67831 0.00000 -0.00000 0.00004 0.00004 2.67834 D45 -2.39997 0.00000 -0.00001 -0.00002 -0.00003 -2.40000 D46 0.19704 0.00000 0.00001 0.00002 0.00004 0.19708 D47 -2.87399 -0.00000 -0.00009 -0.00005 -0.00014 -2.87413 D48 0.28396 -0.00000 -0.00010 -0.00005 -0.00015 0.28380 D49 -0.25308 0.00000 -0.00003 0.00003 0.00000 -0.25307 D50 2.90487 0.00000 -0.00004 0.00003 -0.00001 2.90486 D51 2.31127 -0.00000 -0.00010 -0.00003 -0.00014 2.31114 D52 -0.81396 -0.00000 -0.00011 -0.00004 -0.00015 -0.81411 D53 0.01867 -0.00000 0.00012 -0.00002 0.00010 0.01876 D54 3.06377 0.00000 0.00009 0.00005 0.00014 3.06391 D55 -2.55242 -0.00000 0.00004 -0.00010 -0.00006 -2.55249 D56 0.49267 -0.00000 0.00001 -0.00003 -0.00002 0.49266 D57 1.17284 -0.00000 0.00011 -0.00005 0.00006 1.17290 D58 -2.06525 0.00000 0.00008 0.00002 0.00011 -2.06514 D59 -0.23680 0.00000 0.00006 0.00000 0.00007 -0.23673 D60 -2.57382 0.00000 0.00005 0.00002 0.00008 -2.57374 D61 2.28094 -0.00000 -0.00001 -0.00005 -0.00006 2.28089 D62 -0.05608 -0.00000 -0.00002 -0.00003 -0.00005 -0.05613 D63 3.12875 0.00000 -0.00000 0.00001 0.00001 3.12876 D64 -0.20720 0.00000 0.00001 -0.00000 0.00001 -0.20719 D65 -0.02937 0.00000 0.00001 0.00001 0.00002 -0.02935 D66 2.91786 0.00000 0.00002 0.00000 0.00002 2.91788 D67 -2.84993 -0.00000 0.00004 -0.00002 0.00001 -2.84991 D68 0.45940 -0.00000 0.00003 -0.00006 -0.00003 0.45937 D69 0.48247 0.00000 0.00002 -0.00002 0.00001 0.48247 D70 -2.49139 0.00000 0.00002 -0.00005 -0.00003 -2.49142 D71 -0.24952 -0.00000 -0.00005 0.00001 -0.00003 -0.24955 D72 2.71324 -0.00000 -0.00004 0.00005 0.00001 2.71324 D73 2.79513 0.00000 -0.00000 0.00009 0.00008 2.79522 D74 -0.24707 0.00000 0.00002 0.00001 0.00004 -0.24703 D75 -0.05025 0.00000 -0.00006 -0.00007 -0.00013 -0.05038 D76 3.07439 0.00000 -0.00010 -0.00007 -0.00017 3.07422 D77 1.28652 -0.00000 -0.00009 -0.00009 -0.00018 1.28634 D78 -1.87202 -0.00000 -0.00013 -0.00009 -0.00022 -1.87224 D79 -2.66806 -0.00000 -0.00008 -0.00012 -0.00020 -2.66826 D80 0.45657 -0.00000 -0.00012 -0.00012 -0.00024 0.45634 D81 0.00730 0.00000 0.00004 0.00001 0.00005 0.00736 D82 3.13876 -0.00000 0.00004 0.00001 0.00004 3.13880 D83 -3.12199 0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00947 -0.00000 -0.00000 -0.00000 -0.00000 0.00946 D85 -2.95205 -0.00000 -0.00005 -0.00006 -0.00011 -2.95216 D86 0.19016 -0.00000 -0.00006 -0.00006 -0.00011 0.19004 D87 0.20010 -0.00000 -0.00005 -0.00005 -0.00010 0.20000 D88 -2.94088 -0.00000 -0.00005 -0.00005 -0.00010 -2.94098 D89 -3.13196 -0.00000 -0.00001 -0.00001 -0.00002 -3.13198 D90 0.02187 -0.00000 -0.00002 -0.00001 -0.00003 0.02184 D91 0.00902 -0.00000 -0.00001 -0.00001 -0.00001 0.00901 D92 -3.12034 -0.00000 -0.00001 -0.00001 -0.00002 -3.12036 D93 3.13396 0.00000 0.00001 0.00001 0.00002 3.13397 D94 -0.00644 0.00000 0.00001 0.00001 0.00002 -0.00641 D95 -0.00703 0.00000 0.00001 0.00001 0.00001 -0.00702 D96 3.13576 0.00000 0.00001 0.00001 0.00002 3.13578 D97 -0.00484 0.00000 -0.00000 0.00001 0.00001 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12472 0.00000 0.00000 0.00001 0.00002 3.12474 D100 -0.01065 0.00000 0.00001 0.00000 0.00001 -0.01064 D101 -0.00143 -0.00000 0.00001 -0.00001 -0.00000 -0.00143 D102 -3.13983 -0.00000 0.00001 -0.00002 -0.00001 -3.13984 D103 3.13395 -0.00000 0.00001 0.00000 0.00001 3.13396 D104 -0.00445 -0.00000 0.00001 -0.00001 0.00000 -0.00445 D105 0.00339 0.00000 -0.00001 0.00001 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D107 -3.14140 0.00000 -0.00001 0.00002 0.00001 -3.14139 D108 -0.00160 0.00000 -0.00001 0.00001 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00001 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00001 -0.00001 3.14127 D111 -3.13889 0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00149 -0.00000 -0.00001 -0.00000 -0.00001 0.00148 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001150 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-5.895190D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728774 5.240361 7.314446 2 9 0 -1.080603 8.017407 3.887236 3 9 0 3.943773 9.708170 4.068647 4 8 0 3.113723 5.632455 4.849602 5 1 0 3.281579 5.418334 3.910189 6 7 0 5.204321 7.488110 0.927123 7 7 0 4.347979 6.049758 2.433577 8 7 0 4.956652 7.084199 3.061620 9 7 0 2.067667 7.504446 8.474052 10 7 0 -0.542339 9.411628 15.372944 11 6 0 4.520588 6.340971 1.156773 12 6 0 5.456173 7.928991 2.149015 13 6 0 4.961111 7.153189 4.512912 14 6 0 3.563078 6.915888 5.054261 15 6 0 2.450767 8.030509 4.956332 16 6 0 1.092939 7.559774 4.618353 17 6 0 0.153951 8.435748 4.211535 18 6 0 0.396803 9.854253 4.352731 19 6 0 1.686605 10.265048 4.332955 20 6 0 2.694250 9.394447 4.473607 21 6 0 3.120520 7.537242 6.307380 22 6 0 2.339178 6.871207 7.369673 23 6 0 1.068113 5.464912 8.880173 24 6 0 1.346634 6.719946 9.346391 25 6 0 0.942595 7.281769 10.650035 26 6 0 0.409948 6.470390 11.659837 27 6 0 0.024268 7.013013 12.874901 28 6 0 0.173633 8.386729 13.098779 29 6 0 0.711305 9.207229 12.101081 30 6 0 1.091374 8.653300 10.888748 31 6 0 -0.222314 8.953514 14.356463 32 1 0 4.140332 5.702594 0.372682 33 1 0 5.982590 8.833354 2.414414 34 1 0 0.856245 6.508393 4.715317 35 1 0 -0.442338 10.492385 4.624976 36 1 0 3.766801 8.309237 6.712157 37 1 0 0.510262 4.672856 9.357728 38 1 0 0.302629 5.402256 11.507600 39 1 0 -0.385836 6.377560 13.651361 40 1 0 0.827644 10.270613 12.276673 41 1 0 1.508117 9.282504 10.111590 42 1 0 5.361666 8.118796 4.807316 43 1 0 5.603840 6.362516 4.907817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229756 0.000000 3 F 5.950021 5.304333 0.000000 4 O 2.854343 4.920011 4.232059 0.000000 5 H 3.745910 5.077828 4.343535 0.978019 0.000000 6 N 7.611156 6.967259 4.048064 4.816627 4.108478 7 N 5.598057 5.954348 4.027506 2.744942 1.927767 8 N 5.648493 6.164493 2.987516 2.949717 2.510188 9 N 2.566245 5.586915 5.271031 4.211321 5.162779 10 N 9.353973 11.582533 12.165537 11.763914 12.726488 11 C 6.850000 6.452844 4.488847 4.014753 3.157166 12 C 6.914037 6.764516 3.022882 4.249038 3.759520 13 C 4.685670 6.135198 2.785727 2.416368 2.488739 14 C 3.358645 4.913152 2.985499 1.375139 1.905468 15 C 3.723829 3.689676 2.414870 2.490295 2.933960 16 C 3.612877 2.338428 3.611791 2.802071 3.142834 17 C 4.724258 1.343244 4.000278 4.126236 4.356334 18 C 5.642154 2.402794 3.561326 5.045008 5.309910 19 C 5.842819 3.592770 2.339825 4.874885 5.119893 20 C 5.124348 4.060737 1.350453 3.803934 4.058555 21 C 2.868240 4.872072 3.225306 2.398619 3.203472 22 C 1.742211 5.013586 4.638950 2.912934 3.868719 23 C 1.714175 6.005134 7.030323 4.523062 5.440804 24 C 2.542441 6.113695 6.597667 4.952409 5.915277 25 C 3.988932 7.097179 7.629493 6.409295 7.373518 26 C 4.704752 8.064015 8.977600 7.375082 8.331274 27 C 6.079991 9.110854 10.008821 8.709541 9.670530 28 C 6.765841 9.303872 9.874384 9.180364 10.144008 29 C 6.299457 8.490811 8.672935 8.434132 9.383643 30 C 4.982978 7.358194 7.467444 7.048879 7.997643 31 C 8.196601 10.545979 11.124970 10.608440 11.571492 32 H 7.363244 6.705864 5.453754 4.593654 3.651330 33 H 7.417201 7.261107 2.767411 4.940273 4.603821 34 H 3.020709 2.591182 4.493282 2.425181 2.778255 35 H 6.287347 2.660293 4.490264 6.026189 6.334388 36 H 3.732868 5.618067 2.996077 3.325776 4.055094 37 H 2.445779 6.606297 8.069557 5.293585 6.157241 38 H 4.432002 8.174490 9.334712 7.230780 8.160580 39 H 6.776524 9.925217 11.030271 9.501213 10.452774 40 H 7.123143 8.893874 8.797631 9.049865 9.978199 41 H 4.920531 6.858902 6.529225 6.602223 7.518933 42 H 5.269629 6.508429 2.254364 3.352153 3.524783 43 H 4.697577 6.961468 3.827979 2.595586 2.698081 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186449 1.354618 0.000000 9 N 8.172821 6.618404 6.149575 0.000000 10 N 15.665433 14.235329 13.683002 7.618674 0.000000 11 C 1.355049 1.320918 2.090689 7.804682 15.400054 12 C 1.323188 2.200133 1.340165 7.188067 14.596323 13 C 3.609600 2.432514 1.452938 4.917929 12.382601 14 C 4.478213 2.869536 2.437416 3.778574 11.382372 15 C 4.910273 3.726537 3.280991 3.577410 10.925749 16 C 5.525738 4.201033 4.192597 3.977383 11.034706 17 C 6.098493 5.142368 5.120052 4.764314 11.225605 18 C 6.359689 5.811120 5.489298 5.029779 11.069011 19 C 5.628979 5.334718 4.735748 4.991474 11.295037 20 C 4.744695 4.252468 3.528373 4.468587 11.369756 21 C 5.769905 4.327310 3.756539 2.409158 9.955617 22 C 7.077858 5.392133 5.045380 1.301677 8.877456 23 C 9.189807 7.256594 7.183202 2.307323 7.766994 24 C 9.292788 7.565991 7.256946 1.377064 6.865326 25 C 10.617905 8.979124 8.586952 2.459730 5.389545 26 C 11.798853 10.040363 9.745698 3.737182 4.831656 27 C 13.031043 11.342115 10.983350 4.876931 3.509219 28 C 13.200930 11.689018 11.194572 5.074829 2.595161 29 C 12.165522 10.800725 10.209902 4.230193 3.509770 30 C 10.840110 9.427292 8.869408 2.846713 4.832400 31 C 14.558261 13.094831 12.565410 6.476618 1.159964 32 H 2.151173 2.100221 3.131389 8.554227 16.145965 33 H 2.151144 3.228116 2.128607 7.335655 14.520076 34 H 5.849446 4.196294 4.458655 4.072807 11.134174 35 H 7.388136 6.891031 6.573349 5.481177 10.802632 36 H 6.017253 4.873321 4.030246 2.576630 9.736179 37 H 10.051614 8.035409 8.076258 3.350267 7.729602 38 H 11.845838 9.956004 9.788945 4.091085 5.632932 39 H 13.942360 12.180112 11.882093 5.839013 3.491978 40 H 12.478378 11.273638 10.588633 4.863051 3.493079 41 H 10.061621 8.801553 8.150277 2.481153 5.648264 42 H 3.934263 3.308038 2.069271 4.967173 12.172148 43 H 4.156021 2.792288 2.085216 5.150393 12.513651 11 12 13 14 15 11 C 0.000000 12 C 2.093244 0.000000 13 C 3.481009 2.536723 0.000000 14 C 4.054351 3.612567 1.517849 0.000000 15 C 4.644926 4.113855 2.695949 1.577722 0.000000 16 C 5.021632 5.027103 3.890911 2.589632 1.476319 17 C 5.726008 5.711773 4.984433 3.826527 2.448326 18 C 6.289903 5.844675 5.306064 4.376235 2.812319 19 C 5.789470 4.943319 4.520890 3.906188 2.442479 20 C 4.864217 3.896089 3.188015 2.689847 1.467186 21 C 5.469917 4.785472 2.599113 1.467053 1.586573 22 C 6.606044 6.171696 3.887818 2.619362 2.679673 23 C 8.505172 8.404478 6.089226 4.792471 4.887796 24 C 8.791328 8.375699 6.051005 4.834604 4.712675 25 C 10.188677 9.646690 7.336844 6.189789 5.937461 26 C 11.279559 10.864973 8.500461 7.333098 7.178851 27 C 12.569131 12.057746 9.711587 8.584580 8.344275 28 C 12.872165 12.166022 9.907506 8.852456 8.462368 29 C 11.937502 11.099157 8.936456 7.939807 7.447002 30 C 10.574389 9.795868 7.607660 6.570324 6.117956 31 C 14.267176 13.502469 11.269631 10.247540 9.816301 32 H 1.080241 3.137458 4.463117 4.870574 5.411439 33 H 3.151363 1.079548 2.875773 4.061959 4.424894 34 H 5.110642 5.455579 4.160126 2.758238 2.217527 35 H 7.341206 6.891576 6.352957 5.386927 3.813225 36 H 5.941763 4.880659 2.756719 2.175211 2.211913 37 H 9.280139 9.328987 7.030956 5.733297 5.866147 38 H 11.216594 10.978457 8.584456 7.386961 7.378437 39 H 13.423451 12.993843 10.616152 9.475961 9.294196 40 H 12.358482 11.378749 9.331660 8.420215 7.825598 41 H 9.895268 8.990091 6.913924 5.949816 5.388206 42 H 4.146629 2.666743 1.086055 2.177817 2.916048 43 H 3.904386 3.175947 1.092801 2.119523 3.567412 16 17 18 19 20 16 C 0.000000 17 C 1.347044 0.000000 18 C 2.412424 1.446053 0.000000 19 C 2.784312 2.389583 1.353784 0.000000 20 C 2.439502 2.727802 2.346123 1.339059 0.000000 21 C 2.639016 3.741712 4.075270 3.659971 2.644549 22 C 3.097903 4.146907 4.666190 4.600616 3.857462 23 C 4.748913 5.608719 6.341506 6.640860 6.124001 24 C 4.808745 5.543755 5.971826 6.149624 5.719533 25 C 6.039957 6.588468 6.824339 7.025596 6.758696 26 C 7.157914 7.707488 8.052609 8.349400 8.087648 27 C 8.343356 8.780370 8.991041 9.289991 9.131362 28 C 8.570100 8.887401 8.871121 9.091580 9.042268 29 C 7.671439 7.946745 7.781677 7.900252 7.883241 30 C 6.365035 6.746204 6.681635 6.777201 6.653762 31 C 9.924878 10.165098 10.063265 10.287605 10.313662 32 H 5.546300 6.172370 6.862293 6.520777 5.704254 33 H 5.512535 6.112346 6.000027 4.917930 3.920240 34 H 1.082049 2.112276 3.396665 3.866284 3.430159 35 H 3.310185 2.180884 1.088802 2.160870 3.326645 36 H 3.477823 4.395657 4.394411 3.716586 2.709087 37 H 5.579918 6.385108 7.204841 7.609515 7.135675 38 H 7.262314 7.902958 8.427414 8.777110 8.434127 39 H 9.229282 9.676663 9.958134 10.307291 10.140005 40 H 8.128278 8.298617 7.946562 7.990025 8.070919 41 H 5.771987 6.112398 5.892909 5.864288 5.762490 42 H 4.309320 5.251257 5.279045 4.282229 2.975525 43 H 4.676050 5.872341 6.293932 5.559222 4.224554 21 22 23 24 25 21 C 0.000000 22 C 1.477350 0.000000 23 C 3.889240 2.423815 0.000000 24 C 3.612511 2.217079 1.367495 0.000000 25 C 4.864903 3.588841 2.539515 1.475933 0.000000 26 C 6.093781 4.721026 3.028316 2.508324 1.400625 27 C 7.279693 5.973814 4.409545 3.779540 2.421897 28 C 7.451770 6.309442 5.209006 4.270189 2.794385 29 C 6.493085 5.522065 4.950404 3.765440 2.422071 30 C 5.133416 4.137241 3.768386 2.486339 1.400077 31 C 8.829956 7.727386 6.620069 5.705370 4.229581 32 H 6.294965 7.318995 9.048338 9.453423 10.878571 33 H 5.002653 6.455933 8.792300 8.602959 9.779285 34 H 2.952987 3.062079 4.298810 4.661769 5.985520 35 H 4.925172 5.327582 6.757488 6.302657 6.966163 36 H 1.085127 2.130344 4.480335 3.914365 4.953657 37 H 4.931812 3.482821 1.080096 2.211384 2.943364 38 H 6.288161 4.840226 2.737383 2.738079 2.162764 39 H 8.220307 6.865056 5.070614 4.653111 3.404450 40 H 6.954212 6.157869 5.889720 4.632833 3.404754 41 H 4.485287 3.744746 4.035344 2.679237 2.147714 42 H 2.758828 4.154225 6.485820 6.219363 7.373342 43 H 3.083121 4.120378 6.095746 6.160560 7.452871 26 27 28 29 30 26 C 0.000000 27 C 1.385486 0.000000 28 C 2.408060 1.399831 0.000000 29 C 2.788513 2.425984 1.399183 0.000000 30 C 2.413300 2.788200 2.407809 1.386016 0.000000 31 C 3.719873 2.453849 1.435197 2.454132 3.720343 32 H 11.912394 13.227421 13.597530 12.712043 11.339773 33 H 11.050602 12.175263 12.169598 11.034390 9.786254 34 H 6.958950 8.217399 8.618384 7.864747 6.539661 35 H 8.148135 8.965769 8.753202 7.672983 6.705919 36 H 6.255347 7.325720 7.328425 6.259629 4.971942 37 H 2.922481 4.252414 5.282199 5.303484 4.304142 38 H 1.084253 2.131088 3.384608 3.872604 3.402115 39 H 2.146638 1.083917 2.157571 3.407948 3.872101 40 H 3.872551 3.408114 2.156990 1.084044 2.147461 41 H 3.392791 3.871470 3.392132 2.144447 1.083304 42 H 8.613582 9.736350 9.784469 8.718346 7.450162 43 H 8.519267 9.748292 10.033765 9.152723 7.834639 31 32 33 34 35 31 C 0.000000 32 H 15.004909 0.000000 33 H 13.458374 4.167043 0.000000 34 H 10.004680 5.503909 6.081037 0.000000 35 H 9.854866 7.875594 6.994189 4.191262 0.000000 36 H 8.646592 6.864624 4.863642 3.962543 5.180667 37 H 6.621786 9.745194 9.770657 5.004086 7.561303 38 H 4.582906 11.781535 11.257017 6.903995 8.592724 39 H 2.675715 14.045109 13.147500 9.022902 9.920212 40 H 2.676320 13.173675 11.220666 8.445663 7.759543 41 H 4.595822 10.704702 8.914548 6.102491 5.947354 42 H 11.093413 5.195736 2.573348 4.785465 6.273248 43 H 11.398871 4.810905 3.530659 4.753735 7.327489 36 37 38 39 40 36 H 0.000000 37 H 5.552239 0.000000 38 H 6.591457 2.279711 0.000000 39 H 8.314344 4.705771 2.453755 0.000000 40 H 6.591622 6.321064 4.956613 4.303273 0.000000 41 H 4.195837 4.776282 4.296321 4.955374 2.475275 42 H 2.491642 7.491119 8.824243 10.690314 8.998832 43 H 3.228014 6.971455 8.519511 10.598396 9.611727 41 42 43 41 H 0.000000 42 H 6.658782 0.000000 43 H 7.237439 1.775745 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259151 0.0643766 0.0619648 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9275839078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8934343345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000154 0.000045 -0.000021 Rot= 1.000000 -0.000001 -0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3126 2944. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003625 -0.000001846 -0.000004299 2 9 -0.000002298 -0.000004281 0.000000588 3 9 -0.000005063 0.000003261 0.000002407 4 8 0.000001884 -0.000003547 0.000004860 5 1 0.000000451 0.000000494 -0.000004086 6 7 -0.000004296 0.000002590 -0.000007209 7 7 -0.000002487 0.000010960 -0.000000208 8 7 0.000004825 -0.000000809 0.000000420 9 7 -0.000003963 -0.000002404 0.000001705 10 7 -0.000006068 -0.000002213 -0.000005269 11 6 0.000007736 -0.000002330 0.000000731 12 6 -0.000002249 -0.000005551 0.000007859 13 6 -0.000004716 -0.000000979 -0.000000560 14 6 0.000002852 0.000012866 -0.000003724 15 6 -0.000002017 -0.000006816 -0.000000046 16 6 -0.000001832 0.000001266 -0.000000007 17 6 0.000004214 0.000002654 -0.000000263 18 6 -0.000001216 -0.000005584 -0.000001271 19 6 -0.000001153 0.000000704 -0.000000378 20 6 0.000001873 0.000007136 -0.000001081 21 6 -0.000004959 -0.000006487 0.000009185 22 6 0.000005039 -0.000001426 0.000001841 23 6 0.000008606 0.000003342 -0.000001598 24 6 -0.000000216 0.000003728 -0.000000382 25 6 0.000000321 0.000003349 0.000000149 26 6 0.000003456 0.000003041 -0.000004205 27 6 0.000000648 0.000006430 0.000000603 28 6 -0.000005329 -0.000004221 -0.000004553 29 6 -0.000004079 -0.000003910 0.000005055 30 6 0.000000082 -0.000010850 -0.000003044 31 6 0.000008834 -0.000000289 0.000012243 32 1 0.000001100 0.000001895 -0.000002719 33 1 -0.000001035 0.000004097 -0.000001009 34 1 -0.000000283 -0.000001881 -0.000000618 35 1 -0.000000265 0.000000341 0.000001362 36 1 -0.000000068 0.000004324 -0.000001337 37 1 0.000001716 -0.000002948 -0.000000374 38 1 0.000001283 -0.000003329 -0.000000649 39 1 0.000000075 -0.000001429 0.000001142 40 1 -0.000001911 -0.000000956 0.000000824 41 1 0.000000029 -0.000000214 -0.000001979 42 1 -0.000000425 0.000002512 0.000000286 43 1 0.000004531 -0.000000693 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012866 RMS 0.000003942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011640 RMS 0.000002259 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.74D-09 DEPred=-5.90D-09 R= 4.65D-01 Trust test= 4.65D-01 RLast= 9.67D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00203 0.00851 0.01066 0.01102 Eigenvalues --- 0.01223 0.01446 0.01509 0.01593 0.01788 Eigenvalues --- 0.01821 0.01858 0.01925 0.02028 0.02093 Eigenvalues --- 0.02100 0.02149 0.02158 0.02167 0.02186 Eigenvalues --- 0.02187 0.02212 0.02217 0.02222 0.02250 Eigenvalues --- 0.02350 0.02401 0.02439 0.02487 0.02536 Eigenvalues --- 0.02615 0.02893 0.03177 0.04031 0.04745 Eigenvalues --- 0.05319 0.05728 0.05801 0.06473 0.06860 Eigenvalues --- 0.07767 0.07816 0.09229 0.09801 0.12158 Eigenvalues --- 0.12957 0.15448 0.15878 0.15901 0.15968 Eigenvalues --- 0.16000 0.16001 0.16008 0.16043 0.16172 Eigenvalues --- 0.16498 0.17197 0.17820 0.20351 0.20914 Eigenvalues --- 0.21995 0.22233 0.22828 0.22911 0.23464 Eigenvalues --- 0.23836 0.23949 0.24176 0.24570 0.24861 Eigenvalues --- 0.25000 0.25011 0.25330 0.25882 0.26814 Eigenvalues --- 0.28596 0.30227 0.30723 0.31134 0.31607 Eigenvalues --- 0.32644 0.33255 0.34433 0.34755 0.34975 Eigenvalues --- 0.35080 0.35130 0.35210 0.35349 0.35399 Eigenvalues --- 0.35413 0.35439 0.35590 0.35676 0.35764 Eigenvalues --- 0.35934 0.35976 0.36411 0.39619 0.41096 Eigenvalues --- 0.41981 0.42538 0.43513 0.45799 0.46644 Eigenvalues --- 0.46732 0.47532 0.47917 0.49244 0.49606 Eigenvalues --- 0.49888 0.51103 0.51733 0.52394 0.53814 Eigenvalues --- 0.54705 0.56363 0.56798 0.58133 0.60116 Eigenvalues --- 0.64203 0.66955 1.28613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.00443128D-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: 0.80116 0.19884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53836 0.00000 0.00000 0.00000 0.00001 2.53837 R4 2.55199 -0.00000 -0.00000 -0.00000 -0.00001 2.55198 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59864 0.00000 -0.00000 0.00001 0.00001 2.59864 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50046 0.00001 -0.00000 0.00001 0.00001 2.50047 R9 2.55986 -0.00000 0.00000 -0.00001 -0.00001 2.55985 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53254 -0.00000 0.00000 -0.00001 -0.00001 2.53254 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60227 -0.00001 -0.00000 -0.00001 -0.00001 2.60227 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06509 0.00000 0.00000 0.00000 0.00001 2.06510 R21 2.98146 0.00000 0.00001 -0.00002 -0.00001 2.98145 R22 2.77233 0.00000 0.00000 0.00000 0.00000 2.77233 R23 2.78984 0.00000 0.00000 -0.00001 -0.00000 2.78984 R24 2.77258 0.00001 0.00001 0.00000 0.00001 2.77259 R25 2.99819 0.00000 -0.00002 0.00003 0.00001 2.99820 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73264 -0.00000 -0.00000 -0.00000 -0.00000 2.73264 R29 2.55828 -0.00000 -0.00001 0.00001 0.00000 2.55828 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53045 -0.00000 -0.00000 0.00000 0.00000 2.53046 R32 2.79179 -0.00000 0.00000 -0.00001 -0.00001 2.79178 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64680 -0.00000 -0.00000 -0.00000 -0.00000 2.64679 R38 2.64576 -0.00001 -0.00000 -0.00001 -0.00001 2.64575 R39 2.61819 0.00001 -0.00000 0.00001 0.00001 2.61819 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64530 -0.00001 -0.00000 -0.00001 -0.00001 2.64529 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R44 2.71213 0.00001 0.00000 0.00001 0.00001 2.71214 R45 2.61919 0.00001 0.00000 0.00001 0.00001 2.61920 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55425 -0.00000 -0.00000 -0.00001 -0.00001 1.55424 A2 1.86628 0.00000 -0.00000 0.00000 0.00000 1.86628 A3 1.79426 -0.00000 0.00000 -0.00002 -0.00001 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 -0.00000 -0.00001 1.91042 A6 2.09526 0.00000 0.00001 0.00001 0.00001 2.09527 A7 2.27722 0.00000 -0.00000 -0.00000 -0.00001 2.27721 A8 1.94930 0.00000 0.00000 0.00000 0.00000 1.94930 A9 2.00027 -0.00000 -0.00000 0.00001 0.00000 2.00027 A10 2.15902 -0.00000 0.00000 -0.00001 -0.00001 2.15901 A11 2.12389 0.00000 0.00000 0.00000 0.00001 2.12390 A12 1.92608 0.00000 -0.00000 0.00001 0.00001 1.92609 A13 2.21300 -0.00000 -0.00000 -0.00001 -0.00001 2.21299 A14 2.14411 -0.00000 0.00001 -0.00001 0.00000 2.14411 A15 1.92410 0.00001 0.00000 0.00001 0.00001 1.92411 A16 1.89032 -0.00000 -0.00000 0.00000 -0.00000 1.89032 A17 1.90542 -0.00000 -0.00000 -0.00001 -0.00001 1.90541 A18 1.96278 -0.00000 -0.00000 -0.00001 -0.00001 1.96277 A19 1.87520 0.00000 0.00000 0.00001 0.00001 1.87520 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97557 -0.00000 -0.00000 -0.00001 -0.00001 1.97556 A22 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2.79522 0.00000 -0.00002 0.00005 0.00003 2.79525 D74 -0.24703 0.00000 -0.00001 0.00001 0.00000 -0.24703 D75 -0.05038 -0.00000 0.00003 -0.00001 0.00001 -0.05036 D76 3.07422 0.00000 0.00003 0.00001 0.00004 3.07427 D77 1.28634 -0.00000 0.00004 -0.00002 0.00001 1.28635 D78 -1.87224 0.00000 0.00004 -0.00000 0.00004 -1.87220 D79 -2.66826 -0.00000 0.00004 -0.00005 -0.00001 -2.66828 D80 0.45634 -0.00000 0.00005 -0.00003 0.00002 0.45636 D81 0.00736 -0.00000 -0.00001 -0.00002 -0.00003 0.00732 D82 3.13880 -0.00000 -0.00001 -0.00002 -0.00003 3.13878 D83 -3.12198 -0.00000 -0.00000 -0.00001 -0.00001 -3.12199 D84 0.00946 0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95216 -0.00000 0.00002 -0.00004 -0.00002 -2.95218 D86 0.19004 -0.00000 0.00002 -0.00004 -0.00002 0.19002 D87 0.20000 -0.00000 0.00002 -0.00004 -0.00002 0.19998 D88 -2.94098 -0.00000 0.00002 -0.00005 -0.00003 -2.94100 D89 -3.13198 0.00000 0.00000 -0.00000 0.00000 -3.13197 D90 0.02184 0.00000 0.00001 -0.00001 -0.00000 0.02184 D91 0.00901 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.136239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728792 5.240329 7.314445 2 9 0 -1.080621 8.017415 3.887300 3 9 0 3.943757 9.708226 4.068751 4 8 0 3.113714 5.632454 4.849580 5 1 0 3.281503 5.418364 3.910147 6 7 0 5.204407 7.488071 0.927085 7 7 0 4.347914 6.049796 2.433530 8 7 0 4.956636 7.084196 3.061585 9 7 0 2.067671 7.504422 8.474048 10 7 0 -0.542498 9.411713 15.372855 11 6 0 4.520624 6.340962 1.156729 12 6 0 5.456220 7.928954 2.148989 13 6 0 4.961094 7.153188 4.512880 14 6 0 3.563070 6.915891 5.054245 15 6 0 2.450759 8.030509 4.956351 16 6 0 1.092931 7.559780 4.618368 17 6 0 0.153939 8.435761 4.211582 18 6 0 0.396785 9.854262 4.352819 19 6 0 1.686583 10.265071 4.333050 20 6 0 2.694233 9.394470 4.473671 21 6 0 3.120528 7.537216 6.307387 22 6 0 2.339197 6.871174 7.369677 23 6 0 1.068169 5.464876 8.880188 24 6 0 1.346655 6.719921 9.346396 25 6 0 0.942606 7.281757 10.650031 26 6 0 0.409955 6.470395 11.659842 27 6 0 0.024265 7.013036 12.874899 28 6 0 0.173627 8.386750 13.098763 29 6 0 0.711302 9.207232 12.101056 30 6 0 1.091381 8.653285 10.888729 31 6 0 -0.222317 8.953553 14.356446 32 1 0 4.140369 5.702597 0.372625 33 1 0 5.982662 8.833302 2.414394 34 1 0 0.856239 6.508394 4.715300 35 1 0 -0.442350 10.492384 4.625110 36 1 0 3.766806 8.309219 6.712158 37 1 0 0.510342 4.672806 9.357751 38 1 0 0.302637 5.402257 11.507619 39 1 0 -0.385841 6.377592 13.651365 40 1 0 0.827641 10.270618 12.276634 41 1 0 1.508130 9.282480 10.111564 42 1 0 5.361646 8.118800 4.807278 43 1 0 5.603838 6.362520 4.907779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229754 0.000000 3 F 5.950017 5.304351 0.000000 4 O 2.854353 4.920007 4.232090 0.000000 5 H 3.745912 5.077766 4.343576 0.978020 0.000000 6 N 7.611217 6.967399 4.048258 4.816667 4.108516 7 N 5.598069 5.954323 4.027580 2.744945 1.927780 8 N 5.648508 6.164509 2.987615 2.949719 2.510204 9 N 2.566249 5.586874 5.270967 4.211323 5.162773 10 N 9.353992 11.582385 12.165409 11.763928 12.726488 11 C 6.850051 6.452941 4.489000 4.014789 3.157201 12 C 6.914070 6.764602 3.023052 4.249051 3.759539 13 C 4.685678 6.135190 2.785757 2.416364 2.488761 14 C 3.358659 4.913144 2.985508 1.375143 1.905474 15 C 3.723835 3.689672 2.414873 2.490297 2.933937 16 C 3.612895 2.338422 3.611801 2.802072 3.142784 17 C 4.724268 1.343246 4.000286 4.126238 4.356284 18 C 5.642149 2.402799 3.561324 5.045011 5.309873 19 C 5.842819 3.592780 2.339822 4.874900 5.119882 20 C 5.124350 4.060743 1.350449 3.803950 4.058555 21 C 2.868237 4.872069 3.225288 2.398617 3.203468 22 C 1.742211 5.013579 4.638922 2.912936 3.868714 23 C 1.714175 6.005139 7.030289 4.523068 5.440802 24 C 2.542448 6.113664 6.597608 4.952417 5.915276 25 C 3.988940 7.097124 7.629410 6.409301 7.373514 26 C 4.704770 8.063963 8.977525 7.375101 8.331286 27 C 6.080011 9.110790 10.008731 8.709560 9.670540 28 C 6.765858 9.303796 9.874275 9.180375 10.144007 29 C 6.299464 8.490727 8.672813 8.434129 9.383627 30 C 4.982978 7.358121 7.467332 7.048871 7.997622 31 C 8.196623 10.545903 11.124853 10.608454 11.571494 32 H 7.363305 6.705971 5.453904 4.593698 3.651369 33 H 7.417235 7.261204 2.767585 4.940286 4.603840 34 H 3.020744 2.591168 4.493297 2.425180 2.778191 35 H 6.287326 2.660306 4.490253 6.026185 6.334346 36 H 3.732873 5.618053 2.996019 3.325778 4.055099 37 H 2.445771 6.606316 8.069530 5.293588 6.157238 38 H 4.432025 8.174456 9.334661 7.230811 8.160606 39 H 6.776547 9.925156 11.030188 9.501239 10.452793 40 H 7.123145 8.893780 8.797489 9.049853 9.978172 41 H 4.920523 6.858825 6.529098 6.602201 7.518897 42 H 5.269641 6.508413 2.254353 3.352150 3.524798 43 H 4.697589 6.961468 3.828000 2.595593 2.698137 6 7 8 9 10 6 N 0.000000 7 N 2.252020 0.000000 8 N 2.186458 1.354614 0.000000 9 N 8.172884 6.618406 6.149591 0.000000 10 N 15.665491 14.235335 13.683025 7.618680 0.000000 11 C 1.355048 1.320919 2.090690 7.804728 15.400096 12 C 1.323193 2.200123 1.340161 7.188106 14.596364 13 C 3.609609 2.432521 1.452940 4.917939 12.382630 14 C 4.478262 2.869538 2.437427 3.778576 11.382378 15 C 4.910377 3.726533 3.281017 3.577389 10.925697 16 C 5.525843 4.201010 4.192609 3.977368 11.034640 17 C 6.098628 5.142346 5.120070 4.764282 11.225486 18 C 6.359854 5.811115 5.489335 5.029725 11.068843 19 C 5.629157 5.334736 4.735804 4.991421 11.294881 20 C 4.744850 4.252491 3.528430 4.468543 11.369650 21 C 5.769976 4.327316 3.756561 2.409150 9.955612 22 C 7.077923 5.392139 5.045397 1.301677 8.877464 23 C 9.189866 7.256601 7.183211 2.307315 7.767013 24 C 9.292852 7.565999 7.256962 1.377060 6.865337 25 C 10.617966 8.979128 8.586965 2.459726 5.389556 26 C 11.798920 10.040381 9.745721 3.737180 4.831666 27 C 13.031108 11.342131 10.983372 4.876931 3.509225 28 C 13.200990 11.689022 11.194587 5.074830 2.595164 29 C 12.165572 10.800713 10.209906 4.230187 3.509772 30 C 10.840160 9.427277 8.869409 2.846702 4.832407 31 C 14.558321 13.094836 12.565426 6.476622 1.159963 32 H 2.151167 2.100227 3.131392 8.554280 16.146012 33 H 2.151143 3.228107 2.128605 7.335699 14.520124 34 H 5.849522 4.196258 4.458652 4.072816 11.134147 35 H 7.388311 6.891026 6.573386 5.481099 10.802403 36 H 6.017313 4.873329 4.030268 2.576629 9.736184 37 H 10.051671 8.035415 8.076264 3.350261 7.729631 38 H 11.845914 9.956037 9.788980 4.091088 5.632943 39 H 13.942430 12.180136 11.882121 5.839014 3.491985 40 H 12.478418 11.273614 10.588627 4.863042 3.493076 41 H 10.061661 8.801524 8.150267 2.481135 5.648271 42 H 3.934266 3.308037 2.069271 4.967186 12.172180 43 H 4.156000 2.792320 2.085214 5.150407 12.513706 11 12 13 14 15 11 C 0.000000 12 C 2.093237 0.000000 13 C 3.481017 2.536718 0.000000 14 C 4.054391 3.612593 1.517847 0.000000 15 C 4.645002 4.113927 2.695950 1.577718 0.000000 16 C 5.021707 5.027167 3.890904 2.589627 1.476318 17 C 5.726102 5.711858 4.984427 3.826521 2.448324 18 C 6.290017 5.844789 5.306066 4.376229 2.812318 19 C 5.789597 4.943453 4.520905 3.906192 2.442486 20 C 4.864332 3.896210 3.188031 2.689851 1.467191 21 C 5.469970 4.785519 2.599119 1.467055 1.586577 22 C 6.606094 6.171736 3.887824 2.619368 2.679673 23 C 8.505222 8.404506 6.089224 4.792475 4.887794 24 C 8.791378 8.375736 6.051014 4.834610 4.712661 25 C 10.188724 9.646724 7.336852 6.189790 5.937436 26 C 11.279616 10.865013 8.500479 7.333110 7.178831 27 C 12.569186 12.057785 9.711606 8.584590 8.344250 28 C 12.872211 12.166056 9.907518 8.852458 8.462335 29 C 11.937535 11.099184 8.936456 7.939796 7.446959 30 C 10.574421 9.795894 7.607656 6.570311 6.117914 31 C 14.267223 13.502503 11.269643 10.247544 9.816268 32 H 1.080242 3.137452 4.463128 4.870619 5.411516 33 H 3.151355 1.079549 2.875765 4.061983 4.424971 34 H 5.110692 5.455618 4.160117 2.758237 2.217529 35 H 7.341327 6.891696 6.352955 5.386915 3.813217 36 H 5.941807 4.880700 2.756729 2.175212 2.211904 37 H 9.280187 9.329011 7.030951 5.733300 5.866149 38 H 11.216662 10.978505 8.584484 7.386985 7.378432 39 H 13.423512 12.993886 10.616176 9.475977 9.294176 40 H 12.358504 11.378767 9.331650 8.420194 7.825544 41 H 9.895288 8.990108 6.913907 5.949789 5.388153 42 H 4.146630 2.666737 1.086056 2.177811 2.916039 43 H 3.904382 3.175914 1.092804 2.119530 3.567416 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412422 1.446052 0.000000 19 C 2.784318 2.389587 1.353785 0.000000 20 C 2.439507 2.727802 2.346121 1.339059 0.000000 21 C 2.639023 3.741715 4.075268 3.659972 2.644548 22 C 3.097913 4.146909 4.666177 4.600603 3.857451 23 C 4.748932 5.608731 6.341493 6.640842 6.123985 24 C 4.808741 5.543734 5.971779 6.149575 5.719495 25 C 6.039938 6.588425 6.824264 7.025519 6.758637 26 C 7.157903 7.707450 8.052534 8.349325 8.087595 27 C 8.343337 8.780320 8.990949 9.289899 9.131297 28 C 8.570071 8.887339 8.871016 9.091472 9.042189 29 C 7.671399 7.946674 7.781564 7.900134 7.883152 30 C 6.364997 6.746141 6.681537 6.777098 6.653681 31 C 9.924850 10.165035 10.063156 10.287490 10.313579 32 H 5.546381 6.172471 6.862411 6.520905 5.704368 33 H 5.512606 6.112441 6.000156 4.918079 3.920369 34 H 1.082050 2.112274 3.396663 3.866291 3.430167 35 H 3.310181 2.180886 1.088802 2.160862 3.326635 36 H 3.477819 4.395646 4.394392 3.716563 2.709060 37 H 5.579945 6.385132 7.204840 7.609507 7.135666 38 H 7.262318 7.902938 8.427359 8.777057 8.434094 39 H 9.229268 9.676618 9.958047 10.307203 10.139945 40 H 8.128227 8.298533 7.946435 7.989890 8.070814 41 H 5.771939 6.112328 5.892806 5.864176 5.762397 42 H 4.309306 5.251241 5.279035 4.282227 2.975520 43 H 4.676053 5.872343 6.293937 5.559236 4.224568 21 22 23 24 25 21 C 0.000000 22 C 1.477346 0.000000 23 C 3.889226 2.423805 0.000000 24 C 3.612502 2.217077 1.367495 0.000000 25 C 4.864891 3.588838 2.539521 1.475933 0.000000 26 C 6.093774 4.721028 3.028331 2.508327 1.400623 27 C 7.279685 5.973817 4.409563 3.779545 2.421900 28 C 7.451760 6.309444 5.209024 4.270196 2.794392 29 C 6.493068 5.522061 4.950412 3.765441 2.422072 30 C 5.133395 4.137232 3.768386 2.486333 1.400071 31 C 8.829948 7.727392 6.620092 5.705382 4.229593 32 H 6.295022 7.319053 9.048401 9.453483 10.878626 33 H 5.002704 6.455976 8.792328 8.602999 9.779324 34 H 2.953002 3.062106 4.298854 4.661792 5.985531 35 H 4.925157 5.327553 6.757456 6.302583 6.966054 36 H 1.085129 2.130347 4.480323 3.914359 4.953648 37 H 4.931798 3.482810 1.080097 2.211386 2.943376 38 H 6.288162 4.840233 2.737399 2.738084 2.162762 39 H 8.220303 6.865061 5.070634 4.653117 3.404452 40 H 6.954188 6.157861 5.889725 4.632831 3.404753 41 H 4.485258 3.744731 4.035338 2.679228 2.147709 42 H 2.758836 4.154234 6.485820 6.219373 7.373352 43 H 3.083122 4.120383 6.095744 6.160573 7.452888 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408062 1.399826 0.000000 29 C 2.788505 2.425974 1.399181 0.000000 30 C 2.413289 2.788193 2.407813 1.386021 0.000000 31 C 3.719881 2.453852 1.435201 2.454136 3.720352 32 H 11.912462 13.227486 13.597585 12.712083 11.339812 33 H 11.050642 12.175304 12.169636 11.034423 9.786286 34 H 6.958971 8.217414 8.618390 7.864740 6.539655 35 H 8.148023 8.965635 8.753053 7.672829 6.705785 36 H 6.255342 7.325714 7.328416 6.259613 4.971924 37 H 2.922503 4.252443 5.282228 5.303502 4.304151 38 H 1.084254 2.131092 3.384609 3.872598 3.402106 39 H 2.146642 1.083917 2.157565 3.407939 3.872095 40 H 3.872543 3.408104 2.156986 1.084044 2.147465 41 H 3.392783 3.871466 3.392137 2.144452 1.083306 42 H 8.613600 9.736367 9.784481 8.718347 7.450160 43 H 8.519296 9.748323 10.033789 9.152733 7.834644 31 32 33 34 35 31 C 0.000000 32 H 15.004965 0.000000 33 H 13.458411 4.167035 0.000000 34 H 10.004688 5.503966 6.081084 0.000000 35 H 9.854711 7.875722 6.994326 4.191258 0.000000 36 H 8.646584 6.864671 4.863687 3.962552 5.180635 37 H 6.621822 9.745257 9.770681 5.004136 7.561283 38 H 4.582913 11.781616 11.257065 6.904030 8.592633 39 H 2.675715 14.045182 13.147543 9.022923 9.920081 40 H 2.676320 13.173702 11.220691 8.445646 7.759374 41 H 4.595831 10.704726 8.914574 6.102473 5.947219 42 H 11.093424 5.195740 2.573338 4.785454 6.273234 43 H 11.398896 4.810911 3.530615 4.753738 7.327487 36 37 38 39 40 36 H 0.000000 37 H 5.552227 0.000000 38 H 6.591461 2.279731 0.000000 39 H 8.314341 4.705801 2.453758 0.000000 40 H 6.591599 6.321080 4.956607 4.303263 0.000000 41 H 4.195809 4.776285 4.296314 4.955370 2.475280 42 H 2.491654 7.491116 8.824271 10.690337 8.998822 43 H 3.228019 6.971448 8.519550 10.598433 9.611728 41 42 43 41 H 0.000000 42 H 6.658767 0.000000 43 H 7.237428 1.775747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259126 0.0643767 0.0619648 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9236971176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8895476739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000028 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3241 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000000592 -0.000001469 2 9 -0.000000737 -0.000002543 -0.000000030 3 9 -0.000002420 0.000001853 0.000000658 4 8 0.000000616 -0.000001397 0.000003298 5 1 0.000001454 0.000000640 -0.000002418 6 7 -0.000002735 0.000001446 0.000000035 7 7 0.000002708 0.000002153 -0.000001421 8 7 -0.000001360 0.000003492 0.000000441 9 7 -0.000000977 -0.000001832 0.000000541 10 7 -0.000000018 -0.000003081 -0.000001487 11 6 0.000000431 0.000000669 -0.000000834 12 6 0.000003077 -0.000000481 0.000003390 13 6 -0.000001907 -0.000000293 0.000000309 14 6 0.000002221 0.000008554 -0.000002866 15 6 -0.000001919 -0.000004638 -0.000001465 16 6 -0.000000034 -0.000000101 0.000000292 17 6 0.000000444 0.000001709 0.000000356 18 6 -0.000000854 -0.000004446 -0.000000140 19 6 -0.000001931 0.000000476 -0.000000638 20 6 0.000000488 0.000004056 0.000000726 21 6 -0.000002800 -0.000002889 0.000004858 22 6 0.000002637 -0.000000053 0.000000275 23 6 0.000003531 0.000000958 -0.000000628 24 6 0.000000244 0.000001180 -0.000000132 25 6 0.000000516 0.000000465 0.000000155 26 6 0.000001165 0.000000981 -0.000001429 27 6 0.000001222 0.000001467 -0.000000523 28 6 -0.000000003 -0.000002924 -0.000000493 29 6 -0.000001895 -0.000003114 0.000001907 30 6 -0.000000463 -0.000004200 -0.000001000 31 6 -0.000002535 0.000000649 0.000003212 32 1 0.000001022 0.000001418 -0.000001311 33 1 -0.000000806 0.000003543 -0.000000588 34 1 0.000000059 -0.000001004 -0.000000258 35 1 -0.000001132 -0.000000358 0.000000465 36 1 -0.000000430 0.000002788 -0.000000856 37 1 0.000001539 -0.000001949 -0.000000142 38 1 0.000001120 -0.000002323 -0.000000375 39 1 0.000000436 -0.000001759 0.000000608 40 1 -0.000001521 -0.000000742 0.000000501 41 1 -0.000000563 -0.000000380 -0.000000793 42 1 -0.000000211 0.000001945 -0.000000199 43 1 0.000002353 0.000000658 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008554 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003614 RMS 0.000000888 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.61D-09 DEPred=-3.14D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.58D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00167 0.00256 0.00822 0.01067 0.01080 Eigenvalues --- 0.01228 0.01451 0.01477 0.01573 0.01788 Eigenvalues --- 0.01824 0.01868 0.01921 0.02041 0.02092 Eigenvalues --- 0.02100 0.02150 0.02157 0.02181 0.02187 Eigenvalues --- 0.02188 0.02208 0.02217 0.02217 0.02248 Eigenvalues --- 0.02368 0.02380 0.02440 0.02513 0.02544 Eigenvalues --- 0.02667 0.02814 0.03399 0.04158 0.04555 Eigenvalues --- 0.05335 0.05701 0.06420 0.06695 0.06890 Eigenvalues --- 0.07819 0.07901 0.09189 0.09846 0.12159 Eigenvalues --- 0.12912 0.15276 0.15874 0.15935 0.15972 Eigenvalues --- 0.16000 0.16001 0.16004 0.16035 0.16076 Eigenvalues --- 0.16496 0.17275 0.17688 0.20306 0.20908 Eigenvalues --- 0.21997 0.22362 0.22782 0.22907 0.23529 Eigenvalues --- 0.23825 0.23970 0.24166 0.24496 0.24876 Eigenvalues --- 0.24973 0.25001 0.25485 0.25876 0.26443 Eigenvalues --- 0.28677 0.30035 0.30523 0.31168 0.32201 Eigenvalues --- 0.32747 0.33294 0.34407 0.34722 0.34979 Eigenvalues --- 0.35061 0.35110 0.35226 0.35352 0.35402 Eigenvalues --- 0.35415 0.35436 0.35588 0.35714 0.35762 Eigenvalues --- 0.35931 0.35982 0.36747 0.39803 0.40852 Eigenvalues --- 0.41968 0.42543 0.43247 0.45814 0.46415 Eigenvalues --- 0.46660 0.47659 0.47938 0.48957 0.49506 Eigenvalues --- 0.49954 0.50789 0.51236 0.52401 0.53005 Eigenvalues --- 0.54591 0.55931 0.56709 0.57895 0.60348 Eigenvalues --- 0.64211 0.67438 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.56678076D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66932547D-03 Quartic linear search produced a step of 0.13161. Iteration 1 RMS(Cart)= 0.00007045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59864 0.00000 0.00000 0.00000 0.00001 2.59865 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53254 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00001 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R21 2.98145 0.00000 -0.00000 -0.00001 -0.00001 2.98144 R22 2.77233 0.00000 0.00000 0.00000 0.00000 2.77233 R23 2.78984 -0.00000 -0.00000 -0.00001 -0.00001 2.78983 R24 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R25 2.99820 0.00000 0.00000 0.00002 0.00002 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73264 -0.00000 -0.00000 -0.00001 -0.00001 2.73263 R29 2.55828 -0.00000 0.00000 0.00001 0.00001 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79178 -0.00000 -0.00000 -0.00001 -0.00001 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 -0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 -0.00000 -0.00000 -0.00001 2.64575 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 -0.00000 -0.00000 -0.00001 1.55424 A2 1.86628 -0.00000 0.00000 -0.00001 -0.00001 1.86627 A3 1.79425 0.00000 -0.00000 0.00000 -0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 -0.00000 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-0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.780720D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728757 5.240324 7.314428 2 9 0 -1.080625 8.017335 3.887273 3 9 0 3.943721 9.708279 4.068856 4 8 0 3.113745 5.632448 4.849590 5 1 0 3.281538 5.418359 3.910157 6 7 0 5.204381 7.488117 0.927082 7 7 0 4.347981 6.049783 2.433523 8 7 0 4.956642 7.084218 3.061581 9 7 0 2.067700 7.504394 8.474061 10 7 0 -0.542465 9.411763 15.372847 11 6 0 4.520670 6.340963 1.156723 12 6 0 5.456199 7.928994 2.148989 13 6 0 4.961095 7.153208 4.512875 14 6 0 3.563074 6.915899 5.054244 15 6 0 2.450743 8.030489 4.956342 16 6 0 1.092930 7.559738 4.618346 17 6 0 0.153922 8.435708 4.211570 18 6 0 0.396738 9.854207 4.352831 19 6 0 1.686525 10.265061 4.333086 20 6 0 2.694190 9.394475 4.473715 21 6 0 3.120520 7.537204 6.307392 22 6 0 2.339205 6.871153 7.369681 23 6 0 1.068144 5.464876 8.880173 24 6 0 1.346660 6.719909 9.346398 25 6 0 0.942618 7.281752 10.650032 26 6 0 0.409863 6.470421 11.659812 27 6 0 0.024179 7.013076 12.874867 28 6 0 0.173650 8.386770 13.098763 29 6 0 0.711429 9.207219 12.101086 30 6 0 1.091501 8.653260 10.888760 31 6 0 -0.222289 8.953588 14.356443 32 1 0 4.140446 5.702587 0.372613 33 1 0 5.982590 8.833373 2.414394 34 1 0 0.856258 6.508345 4.715250 35 1 0 -0.442413 10.492310 4.625118 36 1 0 3.766769 8.309239 6.712154 37 1 0 0.510296 4.672813 9.357723 38 1 0 0.302451 5.402295 11.507568 39 1 0 -0.386012 6.377655 13.651309 40 1 0 0.827853 10.270592 12.276686 41 1 0 1.508328 9.282432 10.111617 42 1 0 5.361639 8.118823 4.807274 43 1 0 5.603852 6.362544 4.907767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229704 0.000000 3 F 5.949994 5.304368 0.000000 4 O 2.854361 4.920009 4.232116 0.000000 5 H 3.745916 5.077762 4.343626 0.978020 0.000000 6 N 7.611223 6.967360 4.048348 4.816673 4.108523 7 N 5.598106 5.954361 4.027696 2.744975 1.927808 8 N 5.648529 6.164501 2.987693 2.949725 2.510207 9 N 2.566251 5.586920 5.270901 4.211316 5.162768 10 N 9.354008 11.582419 12.165278 11.763929 12.726489 11 C 6.850074 6.452956 4.489121 4.014811 3.157221 12 C 6.914081 6.764577 3.023133 4.249054 3.759541 13 C 4.685705 6.135184 2.785784 2.416359 2.488751 14 C 3.358675 4.913139 2.985510 1.375146 1.905473 15 C 3.723822 3.689667 2.414870 2.490295 2.933930 16 C 3.612868 2.338419 3.611811 2.802074 3.142777 17 C 4.724226 1.343247 4.000298 4.126244 4.356286 18 C 5.642096 2.402799 3.561324 5.045012 5.309876 19 C 5.842788 3.592790 2.339820 4.874920 5.119908 20 C 5.124323 4.060746 1.350449 3.803966 4.058580 21 C 2.868237 4.872076 3.225255 2.398609 3.203462 22 C 1.742212 5.013595 4.638880 2.912930 3.868710 23 C 1.714174 6.005107 7.030234 4.523070 5.440803 24 C 2.542454 6.113679 6.597540 4.952417 5.915277 25 C 3.988947 7.097148 7.629321 6.409300 7.373513 26 C 4.704784 8.063923 8.977444 7.375114 8.331297 27 C 6.080027 9.110761 10.008634 8.709571 9.670550 28 C 6.765871 9.303829 9.874160 9.180376 10.144009 29 C 6.299469 8.490819 8.672687 8.434116 9.383616 30 C 4.982979 7.358217 7.467217 7.048855 7.997609 31 C 8.196639 10.545938 11.124731 10.608456 11.571497 32 H 7.363336 6.706004 5.454034 4.593731 3.651400 33 H 7.417238 7.261150 2.767614 4.940280 4.603836 34 H 3.020738 2.591161 4.493311 2.425179 2.778170 35 H 6.287267 2.660306 4.490246 6.026185 6.334348 36 H 3.732889 5.618041 2.995939 3.325777 4.055098 37 H 2.445767 6.606261 8.069477 5.293591 6.157240 38 H 4.432044 8.174364 9.334602 7.230838 8.160630 39 H 6.776565 9.925090 11.030097 9.501257 10.452809 40 H 7.123148 8.893913 8.797346 9.049831 9.978154 41 H 4.920518 6.858980 6.528970 6.602172 7.518873 42 H 5.269668 6.508415 2.254356 3.352145 3.524790 43 H 4.697633 6.961464 3.828022 2.595585 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252019 0.000000 8 N 2.186458 1.354614 0.000000 9 N 8.172877 6.618434 6.149591 0.000000 10 N 15.665464 14.235360 13.683015 7.618678 0.000000 11 C 1.355049 1.320919 2.090690 7.804747 15.400108 12 C 1.323194 2.200122 1.340160 7.188097 14.596334 13 C 3.609607 2.432521 1.452940 4.917933 12.382618 14 C 4.478257 2.869567 2.437430 3.778574 11.382370 15 C 4.910359 3.726570 3.281017 3.577407 10.925693 16 C 5.525811 4.201045 4.192601 3.977409 11.034663 17 C 6.098600 5.142394 5.120070 4.764317 11.225495 18 C 6.359840 5.811171 5.489343 5.029739 11.068812 19 C 5.629173 5.334815 4.735837 4.991418 11.294815 20 C 4.744877 4.252572 3.528469 4.468520 11.369578 21 C 5.769975 4.327348 3.756571 2.409141 9.955596 22 C 7.077921 5.392169 5.045404 1.301677 8.877464 23 C 9.189865 7.256635 7.183223 2.307309 7.767032 24 C 9.292848 7.566032 7.256970 1.377057 6.865345 25 C 10.617955 8.979157 8.586966 2.459721 5.389564 26 C 11.798924 10.040424 9.745744 3.737183 4.831671 27 C 13.031106 11.342172 10.983389 4.876932 3.509229 28 C 13.200971 11.689050 11.194582 5.074828 2.595166 29 C 12.165537 10.800726 10.209878 4.230177 3.509773 30 C 10.840128 9.427290 8.869382 2.846687 4.832412 31 C 14.558299 13.094864 12.565419 6.476621 1.159963 32 H 2.151166 2.100230 3.131394 8.554312 16.146042 33 H 2.151143 3.228108 2.128606 7.335674 14.520067 34 H 5.849474 4.196271 4.458632 4.072882 11.134210 35 H 7.388296 6.891082 6.573396 5.481119 10.802373 36 H 6.017310 4.873359 4.030279 2.576612 9.736152 37 H 10.051671 8.035448 8.076278 3.350257 7.729661 38 H 11.845938 9.956096 9.789027 4.091099 5.632948 39 H 13.942437 12.180185 11.882151 5.839018 3.491989 40 H 12.478368 11.273615 10.588580 4.863027 3.493075 41 H 10.061613 8.801521 8.150216 2.481110 5.648275 42 H 3.934261 3.308039 2.069269 4.967181 12.172159 43 H 4.156001 2.792296 2.085209 5.150403 12.513706 11 12 13 14 15 11 C 0.000000 12 C 2.093238 0.000000 13 C 3.481016 2.536716 0.000000 14 C 4.054407 3.612587 1.517847 0.000000 15 C 4.645019 4.113914 2.695951 1.577712 0.000000 16 C 5.021718 5.027145 3.890899 2.589624 1.476315 17 C 5.726128 5.711841 4.984426 3.826518 2.448321 18 C 6.290056 5.844784 5.306069 4.376222 2.812314 19 C 5.789664 4.943473 4.520926 3.906200 2.442497 20 C 4.864401 3.896238 3.188051 2.689854 1.467192 21 C 5.469991 4.785520 2.599127 1.467056 1.586590 22 C 6.606115 6.171734 3.887828 2.619372 2.679684 23 C 8.505243 8.404507 6.089239 4.792482 4.887781 24 C 8.791400 8.375732 6.051019 4.834613 4.712665 25 C 10.188742 9.646712 7.336851 6.189788 5.937437 26 C 11.279645 10.865021 8.500507 7.333125 7.178824 27 C 12.569211 12.057786 9.711626 8.584600 8.344242 28 C 12.872227 12.166035 9.907511 8.852454 8.462335 29 C 11.937539 11.099141 8.936418 7.939774 7.446964 30 C 10.574425 9.795853 7.607616 6.570287 6.117922 31 C 14.267238 13.502479 11.269635 10.247539 9.816267 32 H 1.080243 3.137452 4.463131 4.870643 5.411543 33 H 3.151357 1.079550 2.875766 4.061966 4.424936 34 H 5.110680 5.455584 4.160108 2.758238 2.217529 35 H 7.341365 6.891693 6.352961 5.386910 3.813217 36 H 5.941825 4.880699 2.756746 2.175213 2.211899 37 H 9.280207 9.329015 7.030969 5.733308 5.866130 38 H 11.216705 10.978539 8.584544 7.387019 7.378423 39 H 13.423545 12.993899 10.616214 9.475996 9.294164 40 H 12.358498 11.378704 9.331588 8.420158 7.825552 41 H 9.895281 8.990046 6.913835 5.949747 5.388170 42 H 4.146630 2.666731 1.086057 2.177810 2.916048 43 H 3.904367 3.175913 1.092806 2.119536 3.567422 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784331 2.389597 1.353788 0.000000 20 C 2.439511 2.727804 2.346115 1.339062 0.000000 21 C 2.639036 3.741722 4.075267 3.659977 2.644539 22 C 3.097935 4.146921 4.666173 4.600600 3.857433 23 C 4.748920 5.608698 6.341439 6.640797 6.123941 24 C 4.808760 5.543739 5.971758 6.149546 5.719457 25 C 6.039959 6.588433 6.824240 7.025478 6.758587 26 C 7.157893 7.707410 8.052462 8.349256 8.087536 27 C 8.343333 8.780286 8.990880 9.289824 9.131231 28 C 8.570095 8.887349 8.870990 9.091417 9.042127 29 C 7.671450 7.946729 7.781586 7.900106 7.883096 30 C 6.365052 6.746203 6.681568 6.777081 6.653633 31 C 9.924875 10.165047 10.063129 10.287430 10.313513 32 H 5.546406 6.172513 6.862466 6.520985 5.704448 33 H 5.512560 6.112392 6.000115 4.918057 3.920358 34 H 1.082050 2.112273 3.396660 3.866305 3.430173 35 H 3.310181 2.180883 1.088802 2.160857 3.326627 36 H 3.477815 4.395631 4.394365 3.716534 2.709017 37 H 5.579920 6.385082 7.204769 7.609451 7.135617 38 H 7.262286 7.902863 8.427258 8.776979 8.434039 39 H 9.229247 9.676558 9.957951 10.307115 10.139876 40 H 8.128294 8.298619 7.946491 7.989877 8.070759 41 H 5.772024 6.112439 5.892892 5.864192 5.762358 42 H 4.309310 5.251247 5.279045 4.282249 2.975539 43 H 4.676052 5.872345 6.293942 5.559258 4.224588 21 22 23 24 25 21 C 0.000000 22 C 1.477341 0.000000 23 C 3.889216 2.423798 0.000000 24 C 3.612493 2.217076 1.367496 0.000000 25 C 4.864878 3.588836 2.539527 1.475933 0.000000 26 C 6.093775 4.721035 3.028341 2.508330 1.400622 27 C 7.279682 5.973822 4.409576 3.779550 2.421902 28 C 7.451747 6.309445 5.209039 4.270202 2.794398 29 C 6.493040 5.522051 4.950420 3.765440 2.422072 30 C 5.133365 4.137219 3.768390 2.486329 1.400068 31 C 8.829934 7.727394 6.620110 5.705390 4.229601 32 H 6.295051 7.319084 9.048433 9.453518 10.878659 33 H 5.002692 6.455961 8.792318 8.602979 9.779293 34 H 2.953024 3.062151 4.298873 4.661843 5.985587 35 H 4.925159 5.327551 6.757394 6.302561 6.966031 36 H 1.085130 2.130346 4.480322 3.914350 4.953629 37 H 4.931788 3.482803 1.080098 2.211388 2.943387 38 H 6.288178 4.840249 2.737408 2.738090 2.162762 39 H 8.220306 6.865070 5.070648 4.653122 3.404454 40 H 6.954150 6.157846 5.889733 4.632829 3.404753 41 H 4.485211 3.744708 4.035338 2.679221 2.147706 42 H 2.758849 4.154241 6.485834 6.219378 7.373348 43 H 3.083134 4.120392 6.095775 6.160587 7.452896 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408063 1.399824 0.000000 29 C 2.788500 2.425967 1.399179 0.000000 30 C 2.413283 2.788189 2.407816 1.386023 0.000000 31 C 3.719886 2.453854 1.435203 2.454138 3.720358 32 H 11.912501 13.227524 13.597618 12.712108 11.339837 33 H 11.050637 12.175288 12.169592 11.034351 9.786218 34 H 6.958998 8.217448 8.618453 7.864825 6.539742 35 H 8.147937 8.965553 8.753028 7.672868 6.705834 36 H 6.255349 7.325712 7.328389 6.259558 4.971866 37 H 2.922515 4.252463 5.282252 5.303521 4.304164 38 H 1.084255 2.131093 3.384610 3.872593 3.402102 39 H 2.146644 1.083918 2.157562 3.407932 3.872092 40 H 3.872538 3.408097 2.156984 1.084044 2.147467 41 H 3.392777 3.871463 3.392140 2.144456 1.083307 42 H 8.613628 9.736386 9.784468 8.718300 7.450112 43 H 8.519347 9.748365 10.033793 9.152695 7.834601 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458361 4.167035 0.000000 34 H 10.004753 5.503966 6.081034 0.000000 35 H 9.854684 7.875776 6.994286 4.191259 0.000000 36 H 8.646556 6.864696 4.863673 3.962565 5.180611 37 H 6.621851 9.745288 9.770674 5.004141 7.561201 38 H 4.582917 11.781664 11.257090 6.904030 8.592508 39 H 2.675715 14.045223 13.147543 9.022940 9.919964 40 H 2.676320 13.173720 11.220593 8.445746 7.759460 41 H 4.595837 10.704744 8.914478 6.102584 5.947341 42 H 11.093408 5.195742 2.573332 4.785454 6.273248 43 H 11.398899 4.810897 3.530629 4.753733 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552229 0.000000 38 H 6.591496 2.279731 0.000000 39 H 8.314354 4.705819 2.453759 0.000000 40 H 6.591521 6.321101 4.956603 4.303257 0.000000 41 H 4.195714 4.776297 4.296310 4.955368 2.475283 42 H 2.491673 7.491135 8.824333 10.690374 8.998746 43 H 3.228050 6.971486 8.519642 10.598501 9.611658 41 42 43 41 H 0.000000 42 H 6.658682 0.000000 43 H 7.237342 1.775748 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259099 0.0643767 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9219217010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8877723196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000051 -0.000039 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3396 2644. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 0.000001099 -0.000000517 2 9 -0.000000615 -0.000001795 -0.000000022 3 9 -0.000001614 0.000000974 0.000000306 4 8 0.000000410 0.000000229 -0.000000183 5 1 0.000001108 -0.000000302 -0.000001233 6 7 0.000002297 -0.000001186 0.000000891 7 7 0.000000239 0.000001976 0.000000064 8 7 0.000001007 0.000001164 0.000000890 9 7 -0.000000731 -0.000000520 -0.000000868 10 7 -0.000000345 -0.000002740 -0.000000502 11 6 -0.000001125 0.000002758 -0.000001743 12 6 -0.000002604 0.000004506 0.000001163 13 6 0.000000788 0.000000159 0.000000838 14 6 0.000003285 0.000005290 -0.000000671 15 6 -0.000002502 -0.000002542 0.000001192 16 6 0.000000538 -0.000000882 -0.000000282 17 6 0.000000241 0.000000336 -0.000000212 18 6 -0.000001234 -0.000001973 0.000000404 19 6 -0.000001644 -0.000001169 0.000000467 20 6 0.000000079 0.000002410 -0.000001332 21 6 -0.000000954 0.000000073 0.000000812 22 6 0.000002032 -0.000000198 -0.000000115 23 6 0.000001665 -0.000000842 0.000000950 24 6 0.000000142 -0.000000549 -0.000000297 25 6 0.000000329 -0.000001121 0.000000185 26 6 0.000000267 -0.000000587 0.000000208 27 6 0.000000872 -0.000001717 -0.000001111 28 6 -0.000000062 -0.000001670 0.000000290 29 6 -0.000000929 -0.000001881 -0.000000019 30 6 -0.000000363 -0.000000542 0.000000222 31 6 -0.000001759 -0.000000217 0.000000838 32 1 0.000001088 0.000001339 -0.000000441 33 1 -0.000000773 0.000002789 -0.000000339 34 1 0.000000324 -0.000000690 0.000000113 35 1 -0.000001596 -0.000000898 0.000000175 36 1 -0.000000313 0.000001506 -0.000000365 37 1 0.000001808 -0.000001497 0.000000092 38 1 0.000001189 -0.000001611 -0.000000175 39 1 0.000000645 -0.000001936 0.000000198 40 1 -0.000001392 -0.000000758 0.000000201 41 1 -0.000000896 -0.000000480 0.000000058 42 1 -0.000000233 0.000001915 -0.000000167 43 1 0.000000884 0.000001775 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005290 RMS 0.000001312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002367 RMS 0.000000506 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.76D-10 DEPred=-6.78D-10 R= 8.50D-01 Trust test= 8.50D-01 RLast= 2.79D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00167 0.00244 0.00646 0.01065 0.01071 Eigenvalues --- 0.01238 0.01440 0.01521 0.01636 0.01788 Eigenvalues --- 0.01824 0.01878 0.01922 0.02050 0.02088 Eigenvalues --- 0.02100 0.02137 0.02152 0.02163 0.02187 Eigenvalues --- 0.02187 0.02211 0.02216 0.02218 0.02341 Eigenvalues --- 0.02355 0.02421 0.02475 0.02521 0.02603 Eigenvalues --- 0.02726 0.02945 0.03599 0.04342 0.04708 Eigenvalues --- 0.05306 0.05733 0.06500 0.06748 0.07013 Eigenvalues --- 0.07823 0.07980 0.09159 0.09979 0.12129 Eigenvalues --- 0.12984 0.15085 0.15824 0.15892 0.15962 Eigenvalues --- 0.15995 0.16000 0.16003 0.16023 0.16092 Eigenvalues --- 0.16640 0.17416 0.17772 0.20366 0.20891 Eigenvalues --- 0.21987 0.22309 0.22728 0.22927 0.23829 Eigenvalues --- 0.23884 0.24028 0.24173 0.24441 0.24871 Eigenvalues --- 0.24969 0.25002 0.25526 0.25878 0.26295 Eigenvalues --- 0.28877 0.29873 0.30511 0.31190 0.32133 Eigenvalues --- 0.33193 0.33723 0.34339 0.34709 0.34991 Eigenvalues --- 0.35022 0.35118 0.35265 0.35357 0.35399 Eigenvalues --- 0.35431 0.35464 0.35631 0.35726 0.35748 Eigenvalues --- 0.35929 0.35991 0.36783 0.39367 0.40274 Eigenvalues --- 0.41953 0.42549 0.43870 0.45805 0.46230 Eigenvalues --- 0.46665 0.47545 0.47915 0.48472 0.49430 Eigenvalues --- 0.50270 0.50991 0.51209 0.52784 0.53071 Eigenvalues --- 0.54808 0.56251 0.56908 0.57855 0.60386 Eigenvalues --- 0.64296 0.66849 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.79927976D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67295441D-03 Quartic linear search produced a step of -0.10951. Iteration 1 RMS(Cart)= 0.00004430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59865 0.00000 -0.00000 0.00001 0.00001 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98144 -0.00000 0.00000 -0.00002 -0.00002 2.98143 R22 2.77233 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00002 0.00001 2.99823 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00001 -0.00001 2.79176 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 -0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64574 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 0.00000 -0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86628 A3 1.79425 0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 0.00000 -0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 -0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 -0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21299 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92412 -0.00000 -0.00000 -0.00001 -0.00001 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87522 A20 1.90541 -0.00000 -0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00001 -0.00001 1.97555 A22 2.00397 -0.00000 -0.00000 -0.00000 -0.00000 2.00396 A23 2.00846 0.00000 0.00000 -0.00001 -0.00000 2.00845 A24 2.11389 0.00000 -0.00000 0.00001 0.00001 2.11390 A25 2.11332 0.00000 -0.00000 0.00001 0.00001 2.11332 A26 2.02347 0.00000 -0.00000 0.00001 0.00001 2.02348 A27 2.16542 -0.00000 -0.00000 -0.00000 -0.00000 2.16542 A28 1.95383 0.00000 -0.00000 0.00000 0.00000 1.95383 A29 2.07611 0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 0.00000 -0.00002 -0.00001 2.09335 A31 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A32 2.08346 0.00000 -0.00000 0.00000 0.00000 2.08346 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A35 2.07538 -0.00000 -0.00000 0.00000 0.00000 2.07538 A36 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08443 A37 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 A38 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05999 A39 2.16526 -0.00000 0.00000 -0.00001 -0.00001 2.16525 A40 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A41 2.05801 0.00000 0.00000 -0.00000 -0.00000 2.05801 A42 2.11031 0.00000 0.00000 0.00000 0.00000 2.11032 A43 2.11075 -0.00000 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2.10746 A62 2.10261 -0.00000 -0.00000 0.00000 0.00000 2.10261 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07305 A64 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A65 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A68 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A69 2.09358 -0.00000 -0.00000 0.00000 0.00000 2.09358 A70 2.08831 0.00000 -0.00000 0.00000 0.00000 2.08831 A71 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10773 -0.00000 -0.00000 0.00000 0.00000 2.10773 A74 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A75 2.09539 0.00000 -0.00000 0.00000 0.00000 2.09539 A76 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A77 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00646 -0.00000 -0.00000 -0.00003 -0.00003 0.00643 D2 3.13199 -0.00000 -0.00000 -0.00001 -0.00001 3.13198 D3 -0.00747 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0.00001 0.00002 -2.99572 D22 1.21456 0.00000 0.00000 0.00001 0.00002 1.21458 D23 2.27149 -0.00000 0.00000 0.00001 0.00001 2.27150 D24 0.11726 0.00000 0.00000 0.00001 0.00002 0.11727 D25 -1.95563 -0.00000 0.00000 0.00001 0.00001 -1.95561 D26 -0.00351 0.00000 0.00000 0.00002 0.00002 -0.00349 D27 -3.13005 0.00000 0.00000 0.00000 0.00001 -3.13004 D28 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D29 -3.13476 -0.00000 -0.00000 -0.00001 -0.00001 -3.13477 D30 1.17785 0.00000 -0.00000 0.00002 0.00002 1.17786 D31 -1.30703 0.00000 -0.00000 0.00003 0.00002 -1.30701 D32 -2.61280 0.00000 0.00000 0.00001 0.00001 -2.61279 D33 -2.99386 -0.00000 -0.00000 0.00001 0.00001 -2.99385 D34 0.80444 0.00000 -0.00000 0.00002 0.00002 0.80446 D35 -0.50132 -0.00000 0.00000 -0.00000 0.00000 -0.50132 D36 -0.89675 0.00000 -0.00000 0.00002 0.00002 -0.89673 D37 2.90156 0.00000 -0.00000 0.00003 0.00002 2.90159 D38 1.59579 0.00000 0.00000 0.00001 0.00001 1.59580 D39 -0.03252 0.00000 0.00000 -0.00000 -0.00000 -0.03252 D40 -2.58354 0.00000 0.00001 -0.00002 -0.00002 -2.58355 D41 2.44250 -0.00000 0.00000 -0.00001 -0.00001 2.44249 D42 -0.10852 0.00000 0.00001 -0.00003 -0.00002 -0.10854 D43 0.08124 0.00000 0.00000 -0.00000 -0.00000 0.08124 D44 2.67838 0.00000 -0.00000 0.00002 0.00002 2.67839 D45 -2.39998 0.00000 -0.00000 0.00001 0.00001 -2.39997 D46 0.19715 0.00000 -0.00000 0.00003 0.00003 0.19718 D47 -2.87415 0.00000 0.00000 -0.00002 -0.00002 -2.87417 D48 0.28377 0.00000 0.00000 -0.00002 -0.00002 0.28376 D49 -0.25304 -0.00000 -0.00000 -0.00000 -0.00001 -0.25305 D50 2.90488 -0.00000 -0.00000 -0.00000 -0.00001 2.90487 D51 2.31111 -0.00000 0.00000 -0.00003 -0.00003 2.31109 D52 -0.81415 -0.00000 0.00000 -0.00003 -0.00003 -0.81417 D53 0.01873 0.00000 0.00000 0.00002 0.00002 0.01875 D54 3.06392 0.00000 -0.00000 0.00002 0.00002 3.06394 D55 -2.55257 0.00000 0.00000 -0.00000 0.00000 -2.55257 D56 0.49262 0.00000 0.00000 0.00000 0.00001 0.49262 D57 1.17285 -0.00000 0.00000 0.00001 0.00001 1.17286 D58 -2.06515 -0.00000 0.00000 0.00002 0.00002 -2.06513 D59 -0.23675 -0.00000 0.00000 0.00001 0.00001 -0.23674 D60 -2.57373 -0.00000 -0.00000 0.00001 0.00001 -2.57372 D61 2.28083 0.00000 0.00000 -0.00001 -0.00001 2.28082 D62 -0.05616 -0.00000 0.00000 -0.00001 -0.00000 -0.05616 D63 3.12877 0.00000 0.00000 0.00001 0.00001 3.12878 D64 -0.20719 -0.00000 -0.00000 0.00000 0.00000 -0.20719 D65 -0.02933 0.00000 -0.00000 0.00001 0.00000 -0.02932 D66 2.91789 -0.00000 -0.00000 0.00000 0.00000 2.91789 D67 -2.84994 0.00000 0.00000 0.00000 0.00000 -2.84994 D68 0.45936 -0.00000 0.00000 0.00000 0.00000 0.45937 D69 0.48247 0.00000 0.00000 0.00001 0.00001 0.48248 D70 -2.49141 0.00000 0.00000 0.00001 0.00001 -2.49140 D71 -0.24956 -0.00000 0.00000 -0.00001 -0.00001 -0.24957 D72 2.71322 0.00000 0.00000 -0.00001 -0.00001 2.71321 D73 2.79529 0.00000 -0.00000 0.00001 0.00001 2.79530 D74 -0.24700 -0.00000 -0.00000 0.00001 0.00000 -0.24700 D75 -0.05041 -0.00000 0.00001 -0.00005 -0.00004 -0.05046 D76 3.07424 -0.00000 0.00000 -0.00002 -0.00002 3.07422 D77 1.28630 -0.00000 0.00001 -0.00006 -0.00005 1.28625 D78 -1.87223 -0.00000 0.00000 -0.00003 -0.00003 -1.87226 D79 -2.66836 -0.00000 0.00001 -0.00007 -0.00006 -2.66842 D80 0.45630 -0.00000 0.00001 -0.00004 -0.00004 0.45626 D81 0.00732 -0.00000 0.00000 -0.00003 -0.00003 0.00729 D82 3.13876 -0.00000 0.00000 -0.00002 -0.00002 3.13875 D83 -3.12200 -0.00000 0.00000 -0.00001 -0.00001 -3.12201 D84 0.00945 -0.00000 0.00000 -0.00000 -0.00000 0.00945 D85 -2.95225 -0.00000 0.00001 -0.00006 -0.00005 -2.95230 D86 0.18996 -0.00000 0.00001 -0.00006 -0.00005 0.18991 D87 0.19992 -0.00000 0.00001 -0.00007 -0.00006 0.19985 D88 -2.94106 -0.00000 0.00001 -0.00007 -0.00006 -2.94112 D89 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13197 D90 0.02184 -0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00901 -0.00000 0.00000 -0.00000 -0.00000 0.00901 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D94 -0.00641 -0.00000 0.00000 0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00702 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12474 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D103 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D104 -0.00444 -0.00000 -0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D108 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.278604D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728700 5.240339 7.314408 2 9 0 -1.080631 8.017282 3.887221 3 9 0 3.943696 9.708284 4.068856 4 8 0 3.113761 5.632445 4.849593 5 1 0 3.281562 5.418353 3.910161 6 7 0 5.204433 7.488124 0.927104 7 7 0 4.347974 6.049815 2.433536 8 7 0 4.956646 7.084239 3.061600 9 7 0 2.067677 7.504396 8.474056 10 7 0 -0.542406 9.411771 15.372871 11 6 0 4.520688 6.340990 1.156737 12 6 0 5.456216 7.929013 2.149015 13 6 0 4.961094 7.153222 4.512893 14 6 0 3.563071 6.915908 5.054246 15 6 0 2.450727 8.030471 4.956316 16 6 0 1.092924 7.559705 4.618302 17 6 0 0.153910 8.435667 4.211528 18 6 0 0.396708 9.854166 4.352808 19 6 0 1.686489 10.265039 4.333069 20 6 0 2.694164 9.394464 4.473698 21 6 0 3.120492 7.537209 6.307389 22 6 0 2.339178 6.871156 7.369674 23 6 0 1.068128 5.464878 8.880173 24 6 0 1.346643 6.719911 9.346396 25 6 0 0.942617 7.281754 10.650036 26 6 0 0.409812 6.470437 11.659799 27 6 0 0.024145 7.013093 12.874859 28 6 0 0.173682 8.386775 13.098778 29 6 0 0.711510 9.207211 12.101117 30 6 0 1.091565 8.653250 10.888786 31 6 0 -0.222241 8.953597 14.356463 32 1 0 4.140472 5.702615 0.372620 33 1 0 5.982609 8.833391 2.414423 34 1 0 0.856264 6.508307 4.715192 35 1 0 -0.442449 10.492259 4.625104 36 1 0 3.766716 8.309267 6.712146 37 1 0 0.510293 4.672808 9.357728 38 1 0 0.302345 5.402317 11.507539 39 1 0 -0.386086 6.377681 13.651288 40 1 0 0.827985 10.270576 12.276733 41 1 0 1.508429 9.282413 10.111655 42 1 0 5.361633 8.118839 4.807296 43 1 0 5.603853 6.362559 4.907785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229662 0.000000 3 F 5.949987 5.304370 0.000000 4 O 2.854374 4.920013 4.232116 0.000000 5 H 3.745926 5.077763 4.343629 0.978021 0.000000 6 N 7.611235 6.967375 4.048354 4.816676 4.108530 7 N 5.598103 5.954315 4.027668 2.744961 1.927797 8 N 5.648537 6.164489 2.987682 2.949720 2.510207 9 N 2.566251 5.586945 5.270897 4.211320 5.162773 10 N 9.354015 11.582506 12.165269 11.763937 12.726500 11 C 6.850075 6.452927 4.489101 4.014805 3.157220 12 C 6.914089 6.764578 3.023129 4.249052 3.759544 13 C 4.685721 6.135186 2.785787 2.416355 2.488752 14 C 3.358687 4.913139 2.985504 1.375150 1.905478 15 C 3.723809 3.689665 2.414870 2.490287 2.933920 16 C 3.612846 2.338418 3.611812 2.802072 3.142767 17 C 4.724188 1.343247 4.000299 4.126245 4.356284 18 C 5.642046 2.402800 3.561325 5.045008 5.309873 19 C 5.842754 3.592791 2.339822 4.874918 5.119909 20 C 5.124306 4.060746 1.350448 3.803964 4.058580 21 C 2.868237 4.872075 3.225254 2.398611 3.203466 22 C 1.742212 5.013599 4.638876 2.912935 3.868715 23 C 1.714174 6.005123 7.030232 4.523081 5.440815 24 C 2.542456 6.113708 6.597536 4.952426 5.915287 25 C 3.988949 7.097197 7.629315 6.409307 7.373522 26 C 4.704789 8.063940 8.977439 7.375126 8.331310 27 C 6.080032 9.110795 10.008628 8.709582 9.670562 28 C 6.765877 9.303904 9.874152 9.180384 10.144019 29 C 6.299471 8.490924 8.672677 8.434119 9.383622 30 C 4.982979 7.358316 7.467208 7.048857 7.997615 31 C 8.196646 10.546021 11.124722 10.608465 11.571508 32 H 7.363338 6.705968 5.454013 4.593729 3.651401 33 H 7.417251 7.261165 2.767626 4.940283 4.603843 34 H 3.020730 2.591159 4.493311 2.425178 2.778154 35 H 6.287201 2.660312 4.490244 6.026177 6.334344 36 H 3.732901 5.618027 2.995923 3.325782 4.055105 37 H 2.445765 6.606284 8.069476 5.293603 6.157252 38 H 4.432051 8.174345 9.334602 7.230855 8.160646 39 H 6.776571 9.925104 11.030092 9.501270 10.452822 40 H 7.123148 8.894047 8.797333 9.049830 9.978157 41 H 4.920516 6.859109 6.528959 6.602170 7.518875 42 H 5.269684 6.508426 2.254368 3.352144 3.524794 43 H 4.697661 6.961464 3.828029 2.595575 2.698113 6 7 8 9 10 6 N 0.000000 7 N 2.252019 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172880 6.618416 6.149581 0.000000 10 N 15.665463 14.235341 13.682995 7.618678 0.000000 11 C 1.355049 1.320919 2.090689 7.804737 15.400099 12 C 1.323194 2.200122 1.340159 7.188090 14.596314 13 C 3.609606 2.432520 1.452939 4.917926 12.382595 14 C 4.478258 2.869549 2.437422 3.778573 11.382367 15 C 4.910355 3.726522 3.280995 3.577425 10.925724 16 C 5.525809 4.200990 4.192581 3.977441 11.034727 17 C 6.098611 5.142346 5.120055 4.764338 11.225560 18 C 6.359860 5.811127 5.489330 5.029736 11.068849 19 C 5.629190 5.334776 4.735826 4.991416 11.294834 20 C 4.744883 4.252532 3.528454 4.468524 11.369593 21 C 5.769981 4.327330 3.756566 2.409137 9.955590 22 C 7.077926 5.392154 5.045398 1.301677 8.877466 23 C 9.189877 7.256629 7.183223 2.307307 7.767040 24 C 9.292856 7.566020 7.256963 1.377056 6.865348 25 C 10.617959 8.979143 8.586955 2.459720 5.389567 26 C 11.798933 10.040418 9.745742 3.737185 4.831673 27 C 13.031112 11.342162 10.983382 4.876933 3.509230 28 C 13.200973 11.689033 11.194565 5.074827 2.595167 29 C 12.165532 10.800701 10.209851 4.230171 3.509775 30 C 10.840124 9.427265 8.869356 2.846679 4.832415 31 C 14.558299 13.094847 12.565401 6.476622 1.159962 32 H 2.151164 2.100233 3.131395 8.554306 16.146042 33 H 2.151143 3.228109 2.128608 7.335671 14.520045 34 H 5.849463 4.196213 4.458609 4.072932 11.134294 35 H 7.388322 6.891040 6.573383 5.481103 10.802404 36 H 6.017310 4.873345 4.030275 2.576601 9.736128 37 H 10.051685 8.035445 8.076279 3.350255 7.729675 38 H 11.845955 9.956099 9.789038 4.091107 5.632948 39 H 13.942447 12.180180 11.882150 5.839022 3.491989 40 H 12.478357 11.273583 10.588544 4.863018 3.493077 41 H 10.061605 8.801490 8.150181 2.481096 5.648278 42 H 3.934260 3.308036 2.069267 4.967173 12.172128 43 H 4.155990 2.792302 2.085210 5.150400 12.513681 11 12 13 14 15 11 C 0.000000 12 C 2.093238 0.000000 13 C 3.481015 2.536714 0.000000 14 C 4.054397 3.612582 1.517844 0.000000 15 C 4.644985 4.113903 2.695947 1.577703 0.000000 16 C 5.021679 5.027134 3.890897 2.589623 1.476314 17 C 5.726096 5.711839 4.984427 3.826515 2.448319 18 C 6.290031 5.844787 5.306067 4.376212 2.812309 19 C 5.789639 4.943475 4.520927 3.906192 2.442497 20 C 4.864373 3.896233 3.188052 2.689847 1.467195 21 C 5.469982 4.785519 2.599130 1.467057 1.586597 22 C 6.606107 6.171732 3.887828 2.619375 2.679692 23 C 8.505245 8.404509 6.089238 4.792488 4.887791 24 C 8.791397 8.375728 6.051014 4.834617 4.712682 25 C 10.188736 9.646703 7.336839 6.189789 5.937459 26 C 11.279644 10.865020 8.500508 7.333132 7.178839 27 C 12.569209 12.057779 9.711621 8.584605 8.344260 28 C 12.872220 12.166019 9.907492 8.852452 8.462362 29 C 11.937525 11.099115 8.936385 7.939765 7.446998 30 C 10.574412 9.795830 7.607585 6.570278 6.117955 31 C 14.267230 13.502460 11.269613 10.247537 9.816297 32 H 1.080243 3.137452 4.463131 4.870635 5.411508 33 H 3.151357 1.079550 2.875767 4.061966 4.424940 34 H 5.110635 5.455568 4.160105 2.758242 2.217530 35 H 7.341344 6.891697 6.352955 5.386894 3.813210 36 H 5.941814 4.880694 2.756754 2.175214 2.211898 37 H 9.280213 9.329018 7.030968 5.733316 5.866141 38 H 11.216712 10.978550 8.584561 7.387035 7.378432 39 H 13.423545 12.993899 10.616217 9.476004 9.294178 40 H 12.358479 11.378669 9.331543 8.420143 7.825590 41 H 9.895263 8.990014 6.913790 5.949730 5.388210 42 H 4.146627 2.666728 1.086057 2.177809 2.916057 43 H 3.904366 3.175908 1.092807 2.119538 3.567420 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412417 1.446047 0.000000 19 C 2.784333 2.389597 1.353788 0.000000 20 C 2.439512 2.727804 2.346112 1.339061 0.000000 21 C 2.639044 3.741721 4.075252 3.659968 2.644537 22 C 3.097951 4.146924 4.666157 4.600589 3.857431 23 C 4.748943 5.608710 6.341427 6.640789 6.123942 24 C 4.808794 5.543763 5.971755 6.149543 5.719461 25 C 6.040005 6.588472 6.824251 7.025483 6.758595 26 C 7.157921 7.707423 8.052448 8.349245 8.087537 27 C 8.343370 8.780311 8.990877 9.289819 9.131234 28 C 8.570154 8.887407 8.871019 9.091432 9.042139 29 C 7.671524 7.946812 7.781642 7.900137 7.883115 30 C 6.365125 6.746282 6.681619 6.777111 6.653651 31 C 9.924937 10.165109 10.063162 10.287447 10.313526 32 H 5.546363 6.172476 6.862437 6.520958 5.704419 33 H 5.512565 6.112406 6.000134 4.918075 3.920369 34 H 1.082051 2.112273 3.396659 3.866307 3.430175 35 H 3.310180 2.180885 1.088803 2.160854 3.326622 36 H 3.477814 4.395616 4.394331 3.716503 2.708998 37 H 5.579945 6.385099 7.204762 7.609447 7.135620 38 H 7.262295 7.902849 8.427220 8.776955 8.434035 39 H 9.229273 9.676568 9.957934 10.307101 10.139875 40 H 8.128381 8.298723 7.946570 7.989923 8.070783 41 H 5.772114 6.112545 5.892974 5.864241 5.762385 42 H 4.309318 5.251257 5.279053 4.282259 2.975550 43 H 4.676050 5.872345 6.293940 5.559262 4.224592 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.889212 2.423797 0.000000 24 C 3.612490 2.217077 1.367496 0.000000 25 C 4.864872 3.588836 2.539529 1.475934 0.000000 26 C 6.093775 4.721038 3.028342 2.508331 1.400621 27 C 7.279680 5.973825 4.409580 3.779551 2.421902 28 C 7.451740 6.309446 5.209045 4.270204 2.794400 29 C 6.493026 5.522047 4.950426 3.765440 2.422072 30 C 5.133351 4.137214 3.768394 2.486328 1.400067 31 C 8.829928 7.727396 6.620119 5.705394 4.229605 32 H 6.295043 7.319079 9.048440 9.453519 10.878659 33 H 5.002698 6.455964 8.792322 8.602978 9.779285 34 H 2.953043 3.062184 4.298918 4.661899 5.985654 35 H 4.925135 5.327522 6.757367 6.302543 6.966028 36 H 1.085130 2.130345 4.480320 3.914343 4.953614 37 H 4.931785 3.482802 1.080099 2.211389 2.943393 38 H 6.288186 4.840258 2.737406 2.738093 2.162762 39 H 8.220307 6.865075 5.070650 4.653124 3.404455 40 H 6.954132 6.157839 5.889739 4.632828 3.404753 41 H 4.485190 3.744698 4.035343 2.679219 2.147705 42 H 2.758855 4.154242 6.485832 6.219370 7.373331 43 H 3.083143 4.120397 6.095777 6.160585 7.452884 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408064 1.399823 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413280 2.788187 2.407817 1.386024 0.000000 31 C 3.719888 2.453856 1.435205 2.454139 3.720360 32 H 11.912505 13.227527 13.597619 12.712105 11.339833 33 H 11.050638 12.175283 12.169575 11.034323 9.786194 34 H 6.959047 8.217506 8.618532 7.864918 6.539833 35 H 8.147904 8.965532 8.753047 7.672922 6.705883 36 H 6.255348 7.325704 7.328368 6.259520 4.971828 37 H 2.922516 4.252468 5.282264 5.303534 4.304176 38 H 1.084256 2.131093 3.384610 3.872591 3.402100 39 H 2.146644 1.083918 2.157561 3.407930 3.872090 40 H 3.872536 3.408094 2.156983 1.084044 2.147467 41 H 3.392775 3.871461 3.392141 2.144457 1.083307 42 H 8.613626 9.736376 9.784442 8.718258 7.450073 43 H 8.519354 9.748365 10.033772 9.152655 7.834563 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458341 4.167035 0.000000 34 H 10.004835 5.503916 6.081033 0.000000 35 H 9.854710 7.875752 6.994306 4.191258 0.000000 36 H 8.646532 6.864686 4.863673 3.962577 5.180566 37 H 6.621866 9.745300 9.770679 5.004188 7.561180 38 H 4.582919 11.781673 11.257106 6.904059 8.592446 39 H 2.675717 14.045229 13.147544 9.022988 9.919925 40 H 2.676320 13.173714 11.220553 8.445850 7.759547 41 H 4.595839 10.704737 8.914443 6.102688 5.947427 42 H 11.093379 5.195741 2.573332 4.785462 6.273251 43 H 11.398876 4.810897 3.530626 4.753729 7.327489 36 37 38 39 40 36 H 0.000000 37 H 5.552227 0.000000 38 H 6.591511 2.279718 0.000000 39 H 8.314353 4.705820 2.453758 0.000000 40 H 6.591472 6.321117 4.956601 4.303254 0.000000 41 H 4.195657 4.776310 4.296310 4.955367 2.475284 42 H 2.491681 7.491132 8.824349 10.690374 8.998690 43 H 3.228075 6.971485 8.519672 10.598511 9.611603 41 42 43 41 H 0.000000 42 H 6.658626 0.000000 43 H 7.237286 1.775751 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259091 0.0643765 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9224385500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8882891416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2340 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003393 0.000000378 0.000000827 2 9 -0.000000691 -0.000001534 -0.000000230 3 9 -0.000001667 0.000001026 0.000000189 4 8 0.000000329 0.000000804 0.000001194 5 1 0.000000981 0.000000852 -0.000000778 6 7 -0.000002489 0.000001702 0.000001118 7 7 0.000001427 0.000001758 -0.000000905 8 7 -0.000000861 0.000002414 0.000000657 9 7 0.000000758 -0.000000259 -0.000000270 10 7 -0.000000536 -0.000002261 0.000000288 11 6 0.000001626 0.000001069 -0.000002337 12 6 0.000001945 0.000002056 0.000000255 13 6 0.000000778 0.000001523 0.000000755 14 6 0.000002374 0.000001129 0.000000286 15 6 -0.000001680 -0.000000169 0.000001738 16 6 0.000000585 -0.000001158 -0.000000358 17 6 -0.000000031 -0.000000385 0.000000315 18 6 -0.000001479 -0.000000613 0.000000157 19 6 -0.000001623 -0.000001278 0.000000669 20 6 -0.000000044 0.000001018 -0.000000937 21 6 -0.000001021 0.000001332 -0.000002089 22 6 -0.000000536 0.000000337 -0.000000886 23 6 -0.000001098 -0.000000717 0.000000264 24 6 0.000001177 -0.000001419 0.000000025 25 6 0.000000346 -0.000001653 0.000000126 26 6 0.000000028 -0.000001400 0.000000814 27 6 0.000000601 -0.000002970 -0.000000935 28 6 -0.000000090 -0.000000959 0.000000652 29 6 -0.000000567 -0.000001171 -0.000000731 30 6 -0.000000391 0.000000779 0.000000592 31 6 -0.000001369 -0.000001222 -0.000000681 32 1 0.000000852 0.000001404 0.000000015 33 1 -0.000000663 0.000002266 -0.000000083 34 1 0.000000497 -0.000000450 0.000000202 35 1 -0.000001823 -0.000001315 -0.000000052 36 1 -0.000000325 0.000000612 -0.000000001 37 1 0.000001620 -0.000001058 -0.000000118 38 1 0.000001185 -0.000001167 -0.000000059 39 1 0.000000769 -0.000001898 -0.000000046 40 1 -0.000001379 -0.000000882 0.000000080 41 1 -0.000001032 -0.000000570 0.000000407 42 1 -0.000000248 0.000001700 -0.000000027 43 1 0.000000373 0.000002352 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001425 RMS 0.000000425 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.86D-10 DEPred=-3.28D-10 R= 5.66D-01 Trust test= 5.66D-01 RLast= 2.13D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00169 0.00240 0.00549 0.01058 0.01068 Eigenvalues --- 0.01228 0.01464 0.01530 0.01632 0.01787 Eigenvalues --- 0.01829 0.01880 0.01914 0.02045 0.02092 Eigenvalues --- 0.02100 0.02150 0.02157 0.02184 0.02187 Eigenvalues --- 0.02202 0.02214 0.02217 0.02245 0.02352 Eigenvalues --- 0.02407 0.02426 0.02477 0.02528 0.02595 Eigenvalues --- 0.02829 0.03043 0.04095 0.04486 0.05314 Eigenvalues --- 0.05664 0.05691 0.06472 0.06647 0.07151 Eigenvalues --- 0.07914 0.07989 0.09160 0.09919 0.12154 Eigenvalues --- 0.12983 0.15086 0.15779 0.15885 0.15961 Eigenvalues --- 0.15996 0.16001 0.16004 0.16038 0.16105 Eigenvalues --- 0.16586 0.17491 0.17744 0.20244 0.20880 Eigenvalues --- 0.21976 0.22245 0.22822 0.22918 0.23820 Eigenvalues --- 0.23924 0.24069 0.24169 0.24517 0.24880 Eigenvalues --- 0.24983 0.25003 0.25561 0.25887 0.26753 Eigenvalues --- 0.28802 0.29964 0.30684 0.31219 0.31909 Eigenvalues --- 0.32923 0.33216 0.34388 0.34709 0.34971 Eigenvalues --- 0.35018 0.35128 0.35244 0.35362 0.35387 Eigenvalues --- 0.35421 0.35448 0.35649 0.35695 0.35750 Eigenvalues --- 0.35929 0.35983 0.36303 0.39472 0.40299 Eigenvalues --- 0.41949 0.42543 0.43631 0.45796 0.46554 Eigenvalues --- 0.46683 0.47701 0.47911 0.48660 0.49477 Eigenvalues --- 0.50452 0.51214 0.51349 0.52829 0.53367 Eigenvalues --- 0.55310 0.56484 0.56997 0.57927 0.60371 Eigenvalues --- 0.64288 0.66542 1.28261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.63968407D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69459470D-03 Quartic linear search produced a step of -0.30108. Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 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2.58419 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 0.00000 2.64679 R38 2.64574 0.00000 0.00000 0.00000 0.00000 2.64574 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 -0.00000 0.00000 2.64406 R44 2.71214 -0.00000 -0.00000 0.00000 -0.00000 2.71214 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86628 -0.00000 -0.00000 0.00000 0.00000 1.86628 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 -0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 0.00000 -0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 -0.00000 0.00000 0.00000 1.96277 A19 1.87522 -0.00000 -0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 -0.00000 0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 -0.00000 0.00000 1.97555 A22 2.00396 -0.00000 0.00000 -0.00000 -0.00000 2.00396 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 -0.00000 0.00001 0.00001 2.11390 A25 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-0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.358429D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728711 5.240344 7.314416 2 9 0 -1.080631 8.017265 3.887185 3 9 0 3.943689 9.708285 4.068847 4 8 0 3.113754 5.632449 4.849605 5 1 0 3.281548 5.418352 3.910172 6 7 0 5.204443 7.488131 0.927114 7 7 0 4.347969 6.049824 2.433537 8 7 0 4.956649 7.084239 3.061608 9 7 0 2.067670 7.504406 8.474056 10 7 0 -0.542386 9.411750 15.372891 11 6 0 4.520691 6.341000 1.156739 12 6 0 5.456236 7.929008 2.149027 13 6 0 4.961092 7.153220 4.512902 14 6 0 3.563065 6.915913 5.054249 15 6 0 2.450718 8.030474 4.956313 16 6 0 1.092919 7.559701 4.618292 17 6 0 0.153906 8.435657 4.211500 18 6 0 0.396698 9.854158 4.352769 19 6 0 1.686478 10.265032 4.333037 20 6 0 2.694155 9.394464 4.473681 21 6 0 3.120481 7.537221 6.307386 22 6 0 2.339170 6.871168 7.369674 23 6 0 1.068122 5.464886 8.880174 24 6 0 1.346641 6.719918 9.346399 25 6 0 0.942619 7.281757 10.650042 26 6 0 0.409806 6.470438 11.659800 27 6 0 0.024143 7.013090 12.874862 28 6 0 0.173691 8.386770 13.098789 29 6 0 0.711526 9.207207 12.101133 30 6 0 1.091579 8.653251 10.888800 31 6 0 -0.222230 8.953587 14.356476 32 1 0 4.140468 5.702634 0.372619 33 1 0 5.982639 8.833379 2.414438 34 1 0 0.856259 6.508304 4.715193 35 1 0 -0.442463 10.492251 4.625052 36 1 0 3.766704 8.309281 6.712141 37 1 0 0.510290 4.672815 9.357730 38 1 0 0.302330 5.402320 11.507532 39 1 0 -0.386093 6.377676 13.651286 40 1 0 0.828010 10.270570 12.276756 41 1 0 1.508449 9.282416 10.111673 42 1 0 5.361636 8.118834 4.807308 43 1 0 5.603844 6.362552 4.907795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229685 0.000000 3 F 5.949987 5.304370 0.000000 4 O 2.854362 4.920007 4.232117 0.000000 5 H 3.745913 5.077744 4.343631 0.978022 0.000000 6 N 7.611234 6.967364 4.048342 4.816687 4.108545 7 N 5.598103 5.954294 4.027657 2.744973 1.927813 8 N 5.648532 6.164484 2.987680 2.949727 2.510220 9 N 2.566249 5.586968 5.270901 4.211314 5.162767 10 N 9.354012 11.582562 12.165288 11.763929 12.726493 11 C 6.850079 6.452906 4.489088 4.014819 3.157237 12 C 6.914087 6.764585 3.023133 4.249062 3.759561 13 C 4.685709 6.135187 2.785794 2.416355 2.488758 14 C 3.358681 4.913138 2.985504 1.375151 1.905480 15 C 3.723811 3.689666 2.414872 2.490286 2.933917 16 C 3.612857 2.338418 3.611813 2.802067 3.142755 17 C 4.724206 1.343247 4.000299 4.126240 4.356269 18 C 5.642064 2.402799 3.561325 5.045004 5.309861 19 C 5.842764 3.592789 2.339821 4.874913 5.119899 20 C 5.124311 4.060747 1.350448 3.803963 4.058576 21 C 2.868236 4.872079 3.225251 2.398609 3.203464 22 C 1.742211 5.013612 4.638876 2.912929 3.868708 23 C 1.714175 6.005141 7.030234 4.523071 5.440803 24 C 2.542454 6.113737 6.597541 4.952417 5.915277 25 C 3.988948 7.097235 7.629324 6.409298 7.373514 26 C 4.704785 8.063970 8.977446 7.375114 8.331297 27 C 6.080028 9.110831 10.008637 8.709570 9.670550 28 C 6.765874 9.303951 9.874165 9.180376 10.144011 29 C 6.299471 8.490980 8.672692 8.434113 9.383618 30 C 4.982980 7.358368 7.467221 7.048852 7.997611 31 C 8.196643 10.546071 11.124737 10.608457 11.571500 32 H 7.363344 6.705935 5.453995 4.593743 3.651416 33 H 7.417250 7.261185 2.767643 4.940293 4.603859 34 H 3.020737 2.591159 4.493314 2.425175 2.778144 35 H 6.287225 2.660312 4.490245 6.026174 6.334332 36 H 3.732898 5.618034 2.995920 3.325780 4.055105 37 H 2.445766 6.606303 8.069478 5.293592 6.157239 38 H 4.432045 8.174363 9.334606 7.230841 8.160630 39 H 6.776566 9.925136 11.030100 9.501257 10.452808 40 H 7.123149 8.894110 8.797351 9.049827 9.978156 41 H 4.920519 6.859169 6.528975 6.602168 7.518875 42 H 5.269672 6.508437 2.254385 3.352144 3.524801 43 H 4.697641 6.961460 3.828039 2.595570 2.698114 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172879 6.618417 6.149580 0.000000 10 N 15.665466 14.235344 13.682996 7.618680 0.000000 11 C 1.355048 1.320919 2.090691 7.804739 15.400105 12 C 1.323194 2.200121 1.340159 7.188092 14.596321 13 C 3.609606 2.432522 1.452939 4.917923 12.382593 14 C 4.478259 2.869550 2.437423 3.778572 11.382368 15 C 4.910354 3.726518 3.280999 3.577428 10.925736 16 C 5.525807 4.200980 4.192581 3.977451 11.034751 17 C 6.098600 5.142326 5.120051 4.764359 11.225607 18 C 6.359844 5.811106 5.489326 5.029761 11.068907 19 C 5.629171 5.334755 4.735819 4.991433 11.294880 20 C 4.744870 4.252517 3.528451 4.468535 11.369621 21 C 5.769977 4.327330 3.756565 2.409138 9.955593 22 C 7.077924 5.392155 5.045397 1.301677 8.877466 23 C 9.189877 7.256630 7.183221 2.307308 7.767036 24 C 9.292855 7.566020 7.256961 1.377057 6.865347 25 C 10.617959 8.979143 8.586953 2.459720 5.389566 26 C 11.798931 10.040417 9.745739 3.737186 4.831670 27 C 13.031111 11.342161 10.983380 4.876934 3.509228 28 C 13.200973 11.689034 11.194565 5.074828 2.595167 29 C 12.165535 10.800704 10.209852 4.230171 3.509777 30 C 10.840126 9.427268 8.869357 2.846680 4.832416 31 C 14.558300 13.094848 12.565401 6.476622 1.159962 32 H 2.151164 2.100233 3.131397 8.554306 16.146047 33 H 2.151142 3.228109 2.128609 7.335675 14.520055 34 H 5.849471 4.196213 4.458615 4.072934 11.134305 35 H 7.388304 6.891018 6.573379 5.481133 10.802477 36 H 6.017302 4.873343 4.030271 2.576604 9.736133 37 H 10.051685 8.035446 8.076276 3.350257 7.729670 38 H 11.845951 9.956096 9.789033 4.091108 5.632945 39 H 13.942445 12.180178 11.882147 5.839023 3.491985 40 H 12.478361 11.273587 10.588546 4.863018 3.493081 41 H 10.061608 8.801495 8.150183 2.481096 5.648280 42 H 3.934259 3.308037 2.069267 4.967170 12.172127 43 H 4.155992 2.792306 2.085210 5.150395 12.513672 11 12 13 14 15 11 C 0.000000 12 C 2.093239 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054400 3.612586 1.517844 0.000000 15 C 4.644983 4.113914 2.695953 1.577705 0.000000 16 C 5.021673 5.027146 3.890900 2.589623 1.476315 17 C 5.726077 5.711847 4.984429 3.826515 2.448320 18 C 6.290008 5.844793 5.306073 4.376213 2.812311 19 C 5.789616 4.943478 4.520931 3.906190 2.442496 20 C 4.864358 3.896238 3.188058 2.689847 1.467196 21 C 5.469981 4.785520 2.599131 1.467057 1.586593 22 C 6.606109 6.171733 3.887824 2.619373 2.679691 23 C 8.505249 8.404510 6.089233 4.792486 4.887791 24 C 8.791399 8.375729 6.051009 4.834615 4.712685 25 C 10.188739 9.646705 7.336834 6.189787 5.937465 26 C 11.279646 10.865021 8.500503 7.333129 7.178842 27 C 12.569210 12.057781 9.711616 8.584602 8.344265 28 C 12.872224 12.166023 9.907488 8.852452 8.462371 29 C 11.937531 11.099121 8.936383 7.939766 7.447010 30 C 10.574418 9.795835 7.607582 6.570279 6.117966 31 C 14.267234 13.502465 11.269610 10.247536 9.816306 32 H 1.080243 3.137453 4.463134 4.870637 5.411501 33 H 3.151357 1.079550 2.875768 4.061972 4.424958 34 H 5.110640 5.455584 4.160108 2.758243 2.217530 35 H 7.341320 6.891702 6.352961 5.386897 3.813211 36 H 5.941811 4.880690 2.756754 2.175212 2.211896 37 H 9.280216 9.329019 7.030961 5.733313 5.866141 38 H 11.216711 10.978548 8.584554 7.387030 7.378431 39 H 13.423546 12.993899 10.616211 9.476001 9.294181 40 H 12.358486 11.378677 9.331542 8.420146 7.825605 41 H 9.895270 8.990021 6.913788 5.949733 5.388225 42 H 4.146629 2.666728 1.086057 2.177810 2.916068 43 H 3.904370 3.175906 1.092807 2.119536 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784331 2.389595 1.353787 0.000000 20 C 2.439513 2.727805 2.346114 1.339060 0.000000 21 C 2.639044 3.741724 4.075257 3.659968 2.644537 22 C 3.097955 4.146935 4.666170 4.600596 3.857435 23 C 4.748948 5.608725 6.341445 6.640800 6.123948 24 C 4.808806 5.543787 5.971783 6.149563 5.719473 25 C 6.040021 6.588503 6.824289 7.025511 6.758612 26 C 7.157931 7.707447 8.052480 8.349269 8.087551 27 C 8.343382 8.780341 8.990914 9.289847 9.131251 28 C 8.570173 8.887446 8.871067 9.091469 9.042161 29 C 7.671549 7.946858 7.781697 7.900180 7.883141 30 C 6.365149 6.746326 6.681672 6.777151 6.653675 31 C 9.924957 10.165150 10.063213 10.287487 10.313550 32 H 5.546349 6.172446 6.862401 6.520923 5.704396 33 H 5.512585 6.112426 6.000155 4.918094 3.920386 34 H 1.082051 2.112273 3.396658 3.866305 3.430176 35 H 3.310180 2.180885 1.088803 2.160855 3.326623 36 H 3.477816 4.395622 4.394340 3.716509 2.709001 37 H 5.579950 6.385114 7.204780 7.609458 7.135627 38 H 7.262297 7.902864 8.427242 8.776971 8.434044 39 H 9.229282 9.676593 9.957968 10.307127 10.139890 40 H 8.128411 8.298776 7.946634 7.989973 8.070814 41 H 5.772145 6.112597 5.893035 5.864288 5.762413 42 H 4.309328 5.251269 5.279069 4.282276 2.975566 43 H 4.676048 5.872344 6.293945 5.559267 4.224599 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889214 2.423799 0.000000 24 C 3.612491 2.217077 1.367496 0.000000 25 C 4.864874 3.588837 2.539528 1.475933 0.000000 26 C 6.093777 4.721039 3.028338 2.508330 1.400621 27 C 7.279681 5.973825 4.409576 3.779550 2.421901 28 C 7.451742 6.309446 5.209043 4.270203 2.794400 29 C 6.493029 5.522048 4.950425 3.765440 2.422072 30 C 5.133353 4.137215 3.768395 2.486329 1.400068 31 C 8.829930 7.727396 6.620116 5.705393 4.229604 32 H 6.295041 7.319079 9.048443 9.453521 10.878662 33 H 5.002702 6.455967 8.792325 8.602981 9.779289 34 H 2.953041 3.062182 4.298915 4.661901 5.985659 35 H 4.925141 5.327538 6.757391 6.302579 6.966076 36 H 1.085130 2.130346 4.480323 3.914345 4.953617 37 H 4.931787 3.482804 1.080099 2.211390 2.943392 38 H 6.288187 4.840258 2.737401 2.738092 2.162763 39 H 8.220309 6.865074 5.070645 4.653123 3.404454 40 H 6.954135 6.157840 5.889739 4.632828 3.404753 41 H 4.485193 3.744699 4.035345 2.679220 2.147706 42 H 2.758856 4.154238 6.485827 6.219365 7.373327 43 H 3.083147 4.120392 6.095766 6.160575 7.452875 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435205 2.454139 3.720360 32 H 11.912506 13.227528 13.597622 12.712109 11.339838 33 H 11.050641 12.175287 12.169581 11.034331 9.786201 34 H 6.959045 8.217507 8.618539 7.864931 6.539846 35 H 8.147945 8.965581 8.753108 7.672992 6.705948 36 H 6.255352 7.325708 7.328371 6.259522 4.971829 37 H 2.922511 4.252463 5.282261 5.303534 4.304177 38 H 1.084256 2.131093 3.384610 3.872592 3.402101 39 H 2.146644 1.083918 2.157561 3.407931 3.872091 40 H 3.872536 3.408095 2.156983 1.084045 2.147467 41 H 3.392776 3.871462 3.392141 2.144456 1.083307 42 H 8.613622 9.736372 9.784438 8.718255 7.450070 43 H 8.519344 9.748354 10.033763 9.152647 7.834555 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.458348 4.167035 0.000000 34 H 10.004843 5.503915 6.081055 0.000000 35 H 9.854775 7.875714 6.994327 4.191257 0.000000 36 H 8.646536 6.864681 4.863672 3.962576 5.180578 37 H 6.621862 9.745304 9.770681 5.004185 7.561205 38 H 4.582919 11.781671 11.257106 6.904050 8.592476 39 H 2.675717 14.045228 13.147547 9.022985 9.919970 40 H 2.676319 13.173720 11.220563 8.445867 7.759627 41 H 4.595838 10.704744 8.914452 6.102708 5.947501 42 H 11.093376 5.195742 2.573334 4.785469 6.273268 43 H 11.398867 4.810903 3.530624 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591516 2.279709 0.000000 39 H 8.314359 4.705813 2.453758 0.000000 40 H 6.591473 6.321117 4.956602 4.303255 0.000000 41 H 4.195656 4.776314 4.296311 4.955367 2.475283 42 H 2.491680 7.491125 8.824343 10.690369 8.998688 43 H 3.228080 6.971472 8.519661 10.598500 9.611596 41 42 43 41 H 0.000000 42 H 6.658624 0.000000 43 H 7.237279 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259086 0.0643764 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9215891757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8874397808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000022 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001355 0.000000179 -0.000000081 2 9 -0.000000605 -0.000001679 -0.000000119 3 9 -0.000001528 0.000000577 0.000000142 4 8 0.000000932 0.000000528 -0.000000168 5 1 0.000001013 0.000001215 0.000000037 6 7 -0.000000212 0.000001609 0.000000429 7 7 0.000001135 0.000001160 -0.000000094 8 7 -0.000000116 0.000001713 -0.000000462 9 7 0.000000328 0.000000003 0.000000088 10 7 -0.000000983 -0.000001746 0.000000332 11 6 0.000000434 0.000001781 -0.000000767 12 6 -0.000000002 0.000002805 0.000000303 13 6 0.000000359 0.000001599 0.000000098 14 6 0.000001827 0.000000967 0.000000008 15 6 -0.000000867 -0.000000072 0.000000713 16 6 0.000000247 -0.000000810 -0.000000288 17 6 -0.000000179 -0.000000609 0.000000348 18 6 -0.000001568 -0.000000818 0.000000150 19 6 -0.000001651 -0.000000125 0.000000382 20 6 0.000000028 0.000000340 -0.000000125 21 6 -0.000000709 0.000001175 -0.000001196 22 6 0.000000474 -0.000000330 -0.000000007 23 6 0.000000947 -0.000001081 0.000000341 24 6 0.000000409 -0.000000693 -0.000000268 25 6 0.000000223 -0.000001084 -0.000000087 26 6 0.000000381 -0.000001447 0.000000432 27 6 0.000000413 -0.000002046 -0.000000203 28 6 -0.000000385 -0.000000980 0.000000433 29 6 -0.000000820 -0.000001088 -0.000000065 30 6 -0.000000438 -0.000000066 0.000000323 31 6 -0.000000581 -0.000002185 -0.000000746 32 1 0.000001008 0.000001334 0.000000030 33 1 -0.000000704 0.000002311 0.000000012 34 1 0.000000580 -0.000000497 0.000000056 35 1 -0.000001706 -0.000001424 0.000000083 36 1 -0.000000416 0.000000767 0.000000042 37 1 0.000001754 -0.000001028 -0.000000204 38 1 0.000001207 -0.000001142 -0.000000039 39 1 0.000000784 -0.000001803 -0.000000131 40 1 -0.000001435 -0.000001017 0.000000059 41 1 -0.000001015 -0.000000548 0.000000249 42 1 -0.000000375 0.000001963 -0.000000007 43 1 0.000000456 0.000002294 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 RMS 0.000000946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000202 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.80D-10 DEPred=-1.36D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.88D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00240 0.00604 0.01050 0.01087 Eigenvalues --- 0.01222 0.01471 0.01549 0.01600 0.01785 Eigenvalues --- 0.01833 0.01885 0.01908 0.02028 0.02093 Eigenvalues --- 0.02099 0.02151 0.02157 0.02180 0.02187 Eigenvalues --- 0.02208 0.02214 0.02218 0.02231 0.02371 Eigenvalues --- 0.02412 0.02447 0.02502 0.02563 0.02613 Eigenvalues --- 0.02849 0.03235 0.04166 0.04770 0.05357 Eigenvalues --- 0.05506 0.05755 0.06587 0.06636 0.07252 Eigenvalues --- 0.07872 0.08205 0.09216 0.09916 0.12237 Eigenvalues --- 0.12995 0.15012 0.15772 0.15883 0.15961 Eigenvalues --- 0.15996 0.16001 0.16004 0.16045 0.16092 Eigenvalues --- 0.16525 0.17546 0.18035 0.19810 0.20890 Eigenvalues --- 0.21958 0.22200 0.22823 0.22918 0.23784 Eigenvalues --- 0.23994 0.24125 0.24186 0.24519 0.24910 Eigenvalues --- 0.24985 0.25002 0.25603 0.25891 0.26884 Eigenvalues --- 0.28553 0.29957 0.30571 0.31163 0.31529 Eigenvalues --- 0.32433 0.33203 0.34391 0.34750 0.34972 Eigenvalues --- 0.35036 0.35160 0.35245 0.35359 0.35413 Eigenvalues --- 0.35442 0.35448 0.35589 0.35673 0.35746 Eigenvalues --- 0.35956 0.35983 0.36317 0.39971 0.41649 Eigenvalues --- 0.42426 0.42653 0.43819 0.45794 0.46508 Eigenvalues --- 0.46681 0.47874 0.48082 0.48906 0.49569 Eigenvalues --- 0.50584 0.51129 0.51239 0.52301 0.53601 Eigenvalues --- 0.54455 0.56583 0.56701 0.57990 0.60520 Eigenvalues --- 0.64326 0.67341 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.38794399D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73314330D-03 Quartic linear search produced a step of 0.00655. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99823 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64574 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 -0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86628 -0.00000 0.00000 -0.00000 -0.00000 1.86628 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 -0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 -0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 -0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 -0.00000 0.00000 0.00000 1.87522 A20 1.90541 -0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00396 -0.00000 -0.00000 -0.00000 -0.00000 2.00396 A23 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 -0.00000 0.00000 0.00000 0.00000 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3.13397 D94 -0.00641 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D104 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.449017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728699 5.240349 7.314410 2 9 0 -1.080636 8.017259 3.887187 3 9 0 3.943678 9.708280 4.068827 4 8 0 3.113762 5.632449 4.849606 5 1 0 3.281557 5.418352 3.910174 6 7 0 5.204432 7.488136 0.927115 7 7 0 4.347997 6.049812 2.433540 8 7 0 4.956653 7.084242 3.061609 9 7 0 2.067679 7.504402 8.474060 10 7 0 -0.542387 9.411758 15.372886 11 6 0 4.520706 6.340990 1.156742 12 6 0 5.456220 7.929021 2.149026 13 6 0 4.961095 7.153228 4.512903 14 6 0 3.563069 6.915916 5.054249 15 6 0 2.450716 8.030469 4.956310 16 6 0 1.092917 7.559694 4.618286 17 6 0 0.153901 8.435650 4.211503 18 6 0 0.396690 9.854152 4.352781 19 6 0 1.686470 10.265025 4.333044 20 6 0 2.694150 9.394460 4.473677 21 6 0 3.120477 7.537224 6.307383 22 6 0 2.339171 6.871168 7.369673 23 6 0 1.068116 5.464888 8.880171 24 6 0 1.346645 6.719917 9.346400 25 6 0 0.942626 7.281756 10.650044 26 6 0 0.409785 6.470442 11.659792 27 6 0 0.024122 7.013094 12.874853 28 6 0 0.173695 8.386771 13.098789 29 6 0 0.711556 9.207203 12.101143 30 6 0 1.091611 8.653246 10.888811 31 6 0 -0.222231 8.953591 14.356473 32 1 0 4.140495 5.702614 0.372623 33 1 0 5.982605 8.833403 2.414433 34 1 0 0.856260 6.508295 4.715182 35 1 0 -0.442470 10.492241 4.625075 36 1 0 3.766696 8.309288 6.712138 37 1 0 0.510280 4.672818 9.357725 38 1 0 0.302287 5.402328 11.507517 39 1 0 -0.386135 6.377685 13.651270 40 1 0 0.828058 10.270563 12.276771 41 1 0 1.508499 9.282407 10.111692 42 1 0 5.361632 8.118846 4.807305 43 1 0 5.603852 6.362566 4.907801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229670 0.000000 3 F 5.949987 5.304364 0.000000 4 O 2.854365 4.920014 4.232112 0.000000 5 H 3.745915 5.077752 4.343622 0.978022 0.000000 6 N 7.611229 6.967357 4.048320 4.816681 4.108539 7 N 5.598110 5.954325 4.027658 2.744977 1.927817 8 N 5.648535 6.164492 2.987672 2.949726 2.510219 9 N 2.566248 5.586977 5.270913 4.211313 5.162767 10 N 9.354010 11.582557 12.165297 11.763929 12.726493 11 C 6.850080 6.452924 4.489080 4.014819 3.157236 12 C 6.914084 6.764575 3.023108 4.249057 3.759555 13 C 4.685716 6.135192 2.785791 2.416356 2.488760 14 C 3.358685 4.913144 2.985501 1.375151 1.905480 15 C 3.723804 3.689667 2.414873 2.490284 2.933914 16 C 3.612847 2.338419 3.611809 2.802069 3.142755 17 C 4.724190 1.343247 4.000294 4.126244 4.356274 18 C 5.642044 2.402799 3.561325 5.045006 5.309866 19 C 5.842746 3.592786 2.339822 4.874910 5.119898 20 C 5.124304 4.060746 1.350447 3.803961 4.058573 21 C 2.868236 4.872077 3.225256 2.398609 3.203463 22 C 1.742211 5.013613 4.638883 2.912929 3.868708 23 C 1.714175 6.005133 7.030239 4.523074 5.440806 24 C 2.542453 6.113739 6.597551 4.952418 5.915278 25 C 3.988947 7.097238 7.629334 6.409299 7.373515 26 C 4.704785 8.063956 8.977457 7.375117 8.331299 27 C 6.080027 9.110817 10.008648 8.709572 9.670552 28 C 6.765874 9.303951 9.874177 9.180376 10.144012 29 C 6.299470 8.490995 8.672704 8.434112 9.383617 30 C 4.982979 7.358388 7.467232 7.048851 7.997611 31 C 8.196642 10.546067 11.124747 10.608456 11.571500 32 H 7.363345 6.705963 5.453991 4.593743 3.651416 33 H 7.417245 7.261161 2.767607 4.940287 4.603854 34 H 3.020733 2.591160 4.493309 2.425178 2.778143 35 H 6.287199 2.660315 4.490245 6.026174 6.334336 36 H 3.732900 5.618029 2.995930 3.325780 4.055104 37 H 2.445766 6.606291 8.069482 5.293595 6.157241 38 H 4.432046 8.174337 9.334616 7.230846 8.160634 39 H 6.776566 9.925112 11.030111 9.501260 10.452810 40 H 7.123148 8.894135 8.797363 9.049825 9.978154 41 H 4.920519 6.859205 6.528987 6.602167 7.518875 42 H 5.269679 6.508437 2.254383 3.352145 3.524801 43 H 4.697653 6.961468 3.828035 2.595574 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618425 6.149579 0.000000 10 N 15.665457 14.235350 13.682993 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804743 15.400107 12 C 1.323195 2.200122 1.340159 7.188085 14.596310 13 C 3.609606 2.432523 1.452939 4.917920 12.382589 14 C 4.478252 2.869557 2.437422 3.778573 11.382367 15 C 4.910345 3.726532 3.280999 3.577433 10.925735 16 C 5.525795 4.200999 4.192583 3.977463 11.034754 17 C 6.098594 5.142355 5.120058 4.764364 11.225599 18 C 6.359843 5.811137 5.489335 5.029758 11.068888 19 C 5.629167 5.334778 4.735824 4.991429 11.294864 20 C 4.744859 4.252533 3.528450 4.468539 11.369619 21 C 5.769971 4.327338 3.756566 2.409138 9.955591 22 C 7.077918 5.392162 5.045397 1.301677 8.877465 23 C 9.189872 7.256639 7.183223 2.307308 7.767036 24 C 9.292849 7.566028 7.256962 1.377057 6.865346 25 C 10.617953 8.979152 8.586953 2.459720 5.389565 26 C 11.798928 10.040426 9.745743 3.737188 4.831671 27 C 13.031106 11.342170 10.983382 4.876935 3.509229 28 C 13.200966 11.689042 11.194563 5.074827 2.595166 29 C 12.165526 10.800711 10.209847 4.230169 3.509775 30 C 10.840118 9.427275 8.869352 2.846678 4.832413 31 C 14.558292 13.094855 12.565399 6.476621 1.159962 32 H 2.151165 2.100234 3.131398 8.554313 16.146052 33 H 2.151142 3.228110 2.128609 7.335663 14.520038 34 H 5.849456 4.196226 4.458614 4.072951 11.134315 35 H 7.388305 6.891050 6.573387 5.481123 10.802447 36 H 6.017298 4.873350 4.030273 2.576600 9.736128 37 H 10.051680 8.035454 8.076279 3.350258 7.729671 38 H 11.845950 9.956107 9.789041 4.091111 5.632946 39 H 13.942441 12.180187 11.882151 5.839024 3.491988 40 H 12.478351 11.273593 10.588539 4.863016 3.493078 41 H 10.061599 8.801501 8.150176 2.481093 5.648277 42 H 3.934258 3.308038 2.069267 4.967168 12.172122 43 H 4.155996 2.792303 2.085211 5.150389 12.513665 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054401 3.612579 1.517844 0.000000 15 C 4.644988 4.113902 2.695954 1.577704 0.000000 16 C 5.021679 5.027132 3.890902 2.589626 1.476315 17 C 5.726094 5.711836 4.984433 3.826518 2.448320 18 C 6.290030 5.844785 5.306074 4.376214 2.812310 19 C 5.789632 4.943467 4.520929 3.906186 2.442493 20 C 4.864364 3.896222 3.188056 2.689845 1.467196 21 C 5.469984 4.785513 2.599132 1.467057 1.586591 22 C 6.606111 6.171726 3.887825 2.619374 2.679691 23 C 8.505251 8.404506 6.089237 4.792489 4.887789 24 C 8.791403 8.375723 6.051009 4.834616 4.712687 25 C 10.188743 9.646698 7.336833 6.189788 5.937467 26 C 11.279649 10.865018 8.500508 7.333133 7.178841 27 C 12.569214 12.057777 9.711619 8.584605 8.344264 28 C 12.872227 12.166015 9.907485 8.852452 8.462372 29 C 11.937534 11.099109 8.936374 7.939763 7.447015 30 C 10.574421 9.795823 7.607573 6.570277 6.117973 31 C 14.267236 13.502455 11.269607 10.247536 9.816306 32 H 1.080243 3.137455 4.463136 4.870640 5.411510 33 H 3.151359 1.079550 2.875769 4.061962 4.424938 34 H 5.110641 5.455570 4.160111 2.758248 2.217531 35 H 7.341344 6.891695 6.352961 5.386895 3.813209 36 H 5.941814 4.880685 2.756755 2.175212 2.211894 37 H 9.280218 9.329015 7.030967 5.733316 5.866137 38 H 11.216715 10.978550 8.584566 7.387037 7.378428 39 H 13.423549 12.993897 10.616218 9.476005 9.294178 40 H 12.358489 11.378661 9.331528 8.420141 7.825612 41 H 9.895274 8.990006 6.913773 5.949729 5.388236 42 H 4.146630 2.666726 1.086057 2.177809 2.916067 43 H 3.904372 3.175912 1.092807 2.119537 3.567424 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639044 3.741719 4.075247 3.659957 2.644534 22 C 3.097959 4.146932 4.666161 4.600586 3.857435 23 C 4.748947 5.608715 6.341428 6.640786 6.123946 24 C 4.808812 5.543785 5.971773 6.149553 5.719474 25 C 6.040028 6.588503 6.824279 7.025502 6.758614 26 C 7.157929 7.707434 8.052457 8.349252 8.087549 27 C 8.343381 8.780328 8.990891 9.289830 9.131249 28 C 8.570179 8.887443 8.871053 9.091458 9.042162 29 C 7.671563 7.946867 7.781696 7.900177 7.883146 30 C 6.365167 6.746339 6.681674 6.777150 6.653681 31 C 9.924961 10.165144 10.063196 10.287474 10.313549 32 H 5.546361 6.172472 6.862434 6.520948 5.704408 33 H 5.512563 6.112402 6.000131 4.918067 3.920358 34 H 1.082050 2.112273 3.396659 3.866302 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326625 36 H 3.477816 4.395615 4.394327 3.716495 2.708996 37 H 5.579946 6.385101 7.204761 7.609442 7.135623 38 H 7.262289 7.902841 8.427211 8.776949 8.434040 39 H 9.229277 9.676573 9.957938 10.307106 10.139887 40 H 8.128430 8.298792 7.946641 7.989975 8.070820 41 H 5.772172 6.112624 5.893052 5.864297 5.762425 42 H 4.309328 5.251268 5.279065 4.282269 2.975560 43 H 4.676052 5.872348 6.293946 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539528 1.475934 0.000000 26 C 6.093780 4.721041 3.028337 2.508331 1.400622 27 C 7.279683 5.973826 4.409575 3.779550 2.421901 28 C 7.451741 6.309446 5.209043 4.270203 2.794399 29 C 6.493026 5.522046 4.950426 3.765440 2.422072 30 C 5.133350 4.137214 3.768396 2.486329 1.400068 31 C 8.829928 7.727395 6.620115 5.705392 4.229603 32 H 6.295046 7.319084 9.048448 9.453527 10.878668 33 H 5.002691 6.455957 8.792319 8.602971 9.779278 34 H 2.953045 3.062193 4.298921 4.661914 5.985673 35 H 4.925128 5.327524 6.757366 6.302561 6.966057 36 H 1.085130 2.130345 4.480325 3.914343 4.953614 37 H 4.931788 3.482805 1.080099 2.211390 2.943394 38 H 6.288193 4.840263 2.737399 2.738093 2.162763 39 H 8.220312 6.865076 5.070643 4.653123 3.404454 40 H 6.954130 6.157837 5.889740 4.632828 3.404752 41 H 4.485187 3.744697 4.035348 2.679221 2.147706 42 H 2.758858 4.154239 6.485832 6.219366 7.373326 43 H 3.083148 4.120392 6.095773 6.160574 7.452871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454137 3.720358 32 H 11.912511 13.227533 13.597628 12.712118 11.339847 33 H 11.050636 12.175279 12.169567 11.034311 9.786182 34 H 6.959050 8.217513 8.618552 7.864952 6.539870 35 H 8.147911 8.965546 8.753085 7.672985 6.705945 36 H 6.255356 7.325710 7.328367 6.259513 4.971819 37 H 2.922509 4.252462 5.282263 5.303537 4.304181 38 H 1.084256 2.131092 3.384610 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872537 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144456 1.083307 42 H 8.613629 9.736377 9.784436 8.718245 7.450059 43 H 8.519351 9.748358 10.033758 9.152632 7.834539 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458333 4.167037 0.000000 34 H 10.004854 5.503920 6.081034 0.000000 35 H 9.854748 7.875750 6.994303 4.191258 0.000000 36 H 8.646532 6.864686 4.863663 3.962580 5.180559 37 H 6.621863 9.745306 9.770676 5.004187 7.561177 38 H 4.582918 11.781675 11.257107 6.904048 8.592432 39 H 2.675719 14.045232 13.147543 9.022986 9.919927 40 H 2.676318 13.173729 11.220539 8.445892 7.759629 41 H 4.595836 10.704755 8.914427 6.102740 5.947516 42 H 11.093373 5.195743 2.573331 4.785471 6.273262 43 H 11.398861 4.810903 3.530633 4.753731 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591525 2.279704 0.000000 39 H 8.314364 4.705811 2.453756 0.000000 40 H 6.591459 6.321121 4.956602 4.303256 0.000000 41 H 4.195638 4.776319 4.296312 4.955367 2.475282 42 H 2.491682 7.491131 8.824358 10.690378 8.998672 43 H 3.228080 6.971481 8.519677 10.598510 9.611575 41 42 43 41 H 0.000000 42 H 6.658605 0.000000 43 H 7.237255 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259086 0.0643764 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9218483194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8876989185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2250 2159. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001472 -0.000000281 -0.000000126 2 9 -0.000000225 -0.000001629 0.000000017 3 9 -0.000001209 0.000001082 0.000000061 4 8 0.000001236 0.000000552 -0.000000460 5 1 0.000001132 0.000000971 0.000000214 6 7 0.000000370 0.000002075 0.000000041 7 7 0.000000223 0.000001209 0.000000328 8 7 0.000000426 0.000001344 -0.000000440 9 7 0.000000029 0.000000049 -0.000000038 10 7 -0.000001002 -0.000001946 0.000000270 11 6 0.000000902 0.000002127 0.000000116 12 6 -0.000000451 0.000002266 -0.000000516 13 6 0.000000227 0.000001741 -0.000000163 14 6 0.000000676 0.000000598 0.000000154 15 6 -0.000000265 0.000000271 0.000000341 16 6 -0.000000069 -0.000000474 -0.000000087 17 6 -0.000000529 -0.000001138 0.000000149 18 6 -0.000001317 -0.000000683 -0.000000019 19 6 -0.000001600 -0.000000014 0.000000110 20 6 -0.000000849 0.000000246 0.000000279 21 6 -0.000000128 0.000000924 -0.000000625 22 6 0.000000133 -0.000000146 0.000000138 23 6 0.000001123 -0.000000742 -0.000000090 24 6 0.000000558 -0.000000602 -0.000000016 25 6 0.000000151 -0.000000879 -0.000000078 26 6 0.000000641 -0.000001290 -0.000000028 27 6 0.000000265 -0.000001658 0.000000007 28 6 -0.000000483 -0.000001380 0.000000156 29 6 -0.000000773 -0.000000974 0.000000028 30 6 -0.000000507 -0.000000745 0.000000073 31 6 -0.000000557 -0.000001784 -0.000000089 32 1 0.000000964 0.000001449 0.000000030 33 1 -0.000000718 0.000002253 0.000000058 34 1 0.000000592 -0.000000584 0.000000015 35 1 -0.000001698 -0.000001436 0.000000122 36 1 -0.000000381 0.000000792 0.000000140 37 1 0.000001722 -0.000001022 -0.000000166 38 1 0.000001242 -0.000001216 -0.000000082 39 1 0.000000750 -0.000001759 -0.000000064 40 1 -0.000001417 -0.000001051 0.000000157 41 1 -0.000000898 -0.000000559 0.000000146 42 1 -0.000000289 0.000001963 0.000000034 43 1 0.000000531 0.000002077 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000118 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= 5.46D-12 DEPred=-3.45D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 8.53D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00173 0.00247 0.00418 0.01021 0.01083 Eigenvalues --- 0.01260 0.01461 0.01535 0.01581 0.01805 Eigenvalues --- 0.01840 0.01885 0.01994 0.02017 0.02097 Eigenvalues --- 0.02112 0.02152 0.02157 0.02186 0.02199 Eigenvalues --- 0.02211 0.02212 0.02222 0.02233 0.02378 Eigenvalues --- 0.02424 0.02470 0.02502 0.02593 0.02611 Eigenvalues --- 0.02852 0.03220 0.04252 0.04674 0.05338 Eigenvalues --- 0.05654 0.05786 0.06596 0.06684 0.07354 Eigenvalues --- 0.07823 0.08049 0.09214 0.09929 0.12153 Eigenvalues --- 0.12985 0.15080 0.15835 0.15866 0.15962 Eigenvalues --- 0.15997 0.16000 0.16004 0.16029 0.16089 Eigenvalues --- 0.16539 0.17560 0.18076 0.19765 0.20913 Eigenvalues --- 0.21960 0.22198 0.22764 0.22944 0.23830 Eigenvalues --- 0.24005 0.24174 0.24217 0.24526 0.24940 Eigenvalues --- 0.25003 0.25027 0.25622 0.25914 0.26861 Eigenvalues --- 0.28793 0.29995 0.30517 0.31206 0.32234 Eigenvalues --- 0.32744 0.33234 0.34411 0.34763 0.34979 Eigenvalues --- 0.35027 0.35152 0.35236 0.35355 0.35409 Eigenvalues --- 0.35436 0.35438 0.35579 0.35742 0.35776 Eigenvalues --- 0.35951 0.35988 0.36714 0.39840 0.40938 Eigenvalues --- 0.42039 0.42546 0.43700 0.45825 0.46415 Eigenvalues --- 0.46663 0.47845 0.48031 0.48883 0.49451 Eigenvalues --- 0.50487 0.50916 0.51328 0.52239 0.53508 Eigenvalues --- 0.54513 0.56678 0.56757 0.57972 0.60657 Eigenvalues --- 0.64335 0.69317 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.82611836D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73407416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86628 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89031 0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87522 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00396 -0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 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-0.00702 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.487370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728693 5.240356 7.314415 2 9 0 -1.080631 8.017209 3.887131 3 9 0 3.943667 9.708279 4.068832 4 8 0 3.113770 5.632450 4.849619 5 1 0 3.281557 5.418358 3.910184 6 7 0 5.204455 7.488151 0.927128 7 7 0 4.347973 6.049844 2.433543 8 7 0 4.956654 7.084256 3.061619 9 7 0 2.067666 7.504411 8.474061 10 7 0 -0.542346 9.411747 15.372914 11 6 0 4.520697 6.341022 1.156746 12 6 0 5.456247 7.929025 2.149042 13 6 0 4.961095 7.153236 4.512914 14 6 0 3.563068 6.915921 5.054257 15 6 0 2.450705 8.030463 4.956304 16 6 0 1.092915 7.559672 4.618269 17 6 0 0.153897 8.435616 4.211460 18 6 0 0.396672 9.854121 4.352722 19 6 0 1.686449 10.265007 4.333002 20 6 0 2.694134 9.394452 4.473663 21 6 0 3.120462 7.537233 6.307384 22 6 0 2.339158 6.871176 7.369675 23 6 0 1.068108 5.464895 8.880175 24 6 0 1.346635 6.719924 9.346404 25 6 0 0.942622 7.281760 10.650050 26 6 0 0.409750 6.470451 11.659785 27 6 0 0.024097 7.013100 12.874851 28 6 0 0.173712 8.386769 13.098805 29 6 0 0.711606 9.207196 12.101173 30 6 0 1.091649 8.653243 10.888835 31 6 0 -0.222201 8.953586 14.356494 32 1 0 4.140474 5.702659 0.372624 33 1 0 5.982653 8.833393 2.414455 34 1 0 0.856264 6.508274 4.715178 35 1 0 -0.442498 10.492207 4.624992 36 1 0 3.766673 8.309305 6.712137 37 1 0 0.510278 4.672821 9.357731 38 1 0 0.302217 5.402342 11.507496 39 1 0 -0.386186 6.377694 13.651257 40 1 0 0.828143 10.270550 12.276816 41 1 0 1.508564 9.282401 10.111728 42 1 0 5.361633 8.118852 4.807320 43 1 0 5.603849 6.362571 4.907810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229674 0.000000 3 F 5.949979 5.304366 0.000000 4 O 2.854364 4.920006 4.232108 0.000000 5 H 3.745912 5.077720 4.343613 0.978022 0.000000 6 N 7.611237 6.967340 4.048315 4.816692 4.108552 7 N 5.598107 5.954258 4.027627 2.744977 1.927819 8 N 5.648536 6.164469 2.987661 2.949730 2.510225 9 N 2.566248 5.587009 5.270907 4.211312 5.162763 10 N 9.354011 11.582646 12.165300 11.763928 12.726490 11 C 6.850083 6.452866 4.489056 4.014826 3.157246 12 C 6.914093 6.764577 3.023117 4.249068 3.759568 13 C 4.685716 6.135185 2.785788 2.416354 2.488761 14 C 3.358685 4.913141 2.985495 1.375152 1.905478 15 C 3.723800 3.689667 2.414872 2.490281 2.933900 16 C 3.612844 2.338419 3.611810 2.802064 3.142732 17 C 4.724193 1.343247 4.000295 4.126237 4.356245 18 C 5.642050 2.402799 3.561325 5.045001 5.309839 19 C 5.842749 3.592787 2.339822 4.874907 5.119878 20 C 5.124301 4.060747 1.350447 3.803958 4.058558 21 C 2.868236 4.872082 3.225248 2.398608 3.203459 22 C 1.742210 5.013627 4.638875 2.912928 3.868704 23 C 1.714175 6.005154 7.030233 4.523073 5.440802 24 C 2.542453 6.113774 6.597545 4.952417 5.915275 25 C 3.988948 7.097289 7.629331 6.409298 7.373512 26 C 4.704784 8.063984 8.977453 7.375115 8.331296 27 C 6.080027 9.110860 10.008646 8.709570 9.670548 28 C 6.765875 9.304025 9.874177 9.180375 10.144009 29 C 6.299472 8.491093 8.672705 8.434111 9.383615 30 C 4.982982 7.358478 7.467232 7.048850 7.997609 31 C 8.196643 10.546150 11.124748 10.608455 11.571497 32 H 7.363347 6.705881 5.453959 4.593750 3.651424 33 H 7.417257 7.261192 2.767644 4.940299 4.603868 34 H 3.020725 2.591159 4.493311 2.425176 2.778125 35 H 6.287210 2.660313 4.490245 6.026171 6.334310 36 H 3.732901 5.618036 2.995916 3.325779 4.055102 37 H 2.445766 6.606314 8.069475 5.293593 6.157237 38 H 4.432043 8.174336 9.334611 7.230844 8.160629 39 H 6.776564 9.925141 11.030108 9.501258 10.452806 40 H 7.123151 8.894255 8.797366 9.049824 9.978153 41 H 4.920523 6.859318 6.528988 6.602167 7.518874 42 H 5.269679 6.508444 2.254389 3.352144 3.524803 43 H 4.697653 6.961457 3.828034 2.595565 2.698117 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618416 6.149578 0.000000 10 N 15.665461 14.235341 13.682989 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400103 12 C 1.323195 2.200122 1.340159 7.188091 14.596314 13 C 3.609605 2.432524 1.452940 4.917921 12.382582 14 C 4.478257 2.869548 2.437421 3.778573 11.382366 15 C 4.910346 3.726499 3.280993 3.577439 10.925753 16 C 5.525794 4.200954 4.192571 3.977478 11.034792 17 C 6.098579 5.142292 5.120037 4.764391 11.225668 18 C 6.359818 5.811072 5.489311 5.029791 11.068969 19 C 5.629145 5.334722 4.735803 4.991452 11.294920 20 C 4.744850 4.252490 3.528437 4.468546 11.369643 21 C 5.769973 4.327327 3.756565 2.409138 9.955591 22 C 7.077923 5.392154 5.045397 1.301677 8.877466 23 C 9.189880 7.256634 7.183224 2.307308 7.767037 24 C 9.292855 7.566021 7.256961 1.377057 6.865347 25 C 10.617958 8.979143 8.586952 2.459720 5.389565 26 C 11.798934 10.040421 9.745745 3.737191 4.831670 27 C 13.031111 11.342164 10.983383 4.876937 3.509228 28 C 13.200970 11.689033 11.194560 5.074828 2.595166 29 C 12.165529 10.800699 10.209840 4.230167 3.509776 30 C 10.840121 9.427264 8.869346 2.846675 4.832414 31 C 14.558296 13.094845 12.565395 6.476621 1.159962 32 H 2.151165 2.100234 3.131398 8.554305 16.146047 33 H 2.151142 3.228110 2.128610 7.335677 14.520047 34 H 5.849465 4.196195 4.458611 4.072958 11.134343 35 H 7.388277 6.890984 6.573363 5.481167 10.802555 36 H 6.017295 4.873340 4.030270 2.576598 9.736122 37 H 10.051688 8.035450 8.076279 3.350258 7.729674 38 H 11.845958 9.956105 9.789048 4.091116 5.632944 39 H 13.942447 12.180182 11.882154 5.839027 3.491986 40 H 12.478352 11.273579 10.588528 4.863012 3.493080 41 H 10.061601 8.801488 8.150165 2.481088 5.648278 42 H 3.934257 3.308038 2.069267 4.967167 12.172113 43 H 4.155992 2.792314 2.085212 5.150392 12.513656 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054399 3.612586 1.517843 0.000000 15 C 4.644967 4.113914 2.695956 1.577704 0.000000 16 C 5.021647 5.027143 3.890900 2.589625 1.476315 17 C 5.726041 5.711840 4.984428 3.826516 2.448319 18 C 6.289969 5.844784 5.306072 4.376212 2.812311 19 C 5.789579 4.943468 4.520928 3.906185 2.442494 20 C 4.864329 3.896230 3.188056 2.689842 1.467197 21 C 5.469977 4.785520 2.599136 1.467057 1.586591 22 C 6.606108 6.171734 3.887826 2.619374 2.679692 23 C 8.505253 8.404514 6.089238 4.792490 4.887789 24 C 8.791401 8.375730 6.051008 4.834616 4.712691 25 C 10.188740 9.646704 7.336830 6.189788 5.937476 26 C 11.279648 10.865027 8.500512 7.333135 7.178844 27 C 12.569212 12.057784 9.711621 8.584606 8.344270 28 C 12.872223 12.166019 9.907481 8.852451 8.462386 29 C 11.937529 11.099110 8.936363 7.939761 7.447035 30 C 10.574417 9.795825 7.607563 6.570275 6.117992 31 C 14.267233 13.502459 11.269601 10.247535 9.816322 32 H 1.080243 3.137456 4.463137 4.870635 5.411480 33 H 3.151359 1.079550 2.875768 4.061976 4.424969 34 H 5.110625 5.455588 4.160111 2.758249 2.217531 35 H 7.341279 6.891693 6.352961 5.386896 3.813211 36 H 5.941806 4.880687 2.756759 2.175211 2.211894 37 H 9.280221 9.329023 7.030965 5.733316 5.866138 38 H 11.216716 10.978562 8.584577 7.387041 7.378424 39 H 13.423548 12.993906 10.616223 9.476007 9.294181 40 H 12.358483 11.378660 9.331512 8.420138 7.825637 41 H 9.895269 8.990005 6.913757 5.949725 5.388263 42 H 4.146630 2.666726 1.086057 2.177810 2.916078 43 H 3.904377 3.175903 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639046 3.741724 4.075255 3.659963 2.644533 22 C 3.097964 4.146945 4.666177 4.600597 3.857436 23 C 4.748953 5.608731 6.341448 6.640798 6.123948 24 C 4.808826 5.543813 5.971806 6.149576 5.719481 25 C 6.040050 6.588543 6.824326 7.025534 6.758625 26 C 7.157937 7.707456 8.052488 8.349273 8.087555 27 C 8.343396 8.780361 8.990933 9.289859 9.131259 28 C 8.570211 8.887501 8.871121 9.091504 9.042181 29 C 7.671609 7.946945 7.781785 7.900238 7.883172 30 C 6.365210 6.746412 6.681757 6.777206 6.653705 31 C 9.924997 10.165208 10.063271 10.287525 10.313571 32 H 5.546316 6.172400 6.862352 6.520878 5.704363 33 H 5.512595 6.112434 6.000163 4.918101 3.920393 34 H 1.082051 2.112273 3.396658 3.866304 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477817 4.395621 4.394337 3.716501 2.708994 37 H 5.579953 6.385118 7.204781 7.609455 7.135625 38 H 7.262281 7.902841 8.427220 8.776957 8.434040 39 H 9.229284 9.676595 9.957969 10.307128 10.139893 40 H 8.128487 8.298888 7.946750 7.990050 8.070853 41 H 5.772231 6.112718 5.893158 5.864369 5.762457 42 H 4.309336 5.251276 5.279077 4.282282 2.975572 43 H 4.676046 5.872341 6.293944 5.559265 4.224597 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889215 2.423800 0.000000 24 C 3.612491 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539528 1.475934 0.000000 26 C 6.093782 4.721042 3.028335 2.508331 1.400622 27 C 7.279685 5.973827 4.409573 3.779550 2.421901 28 C 7.451741 6.309446 5.209044 4.270204 2.794400 29 C 6.493023 5.522046 4.950429 3.765440 2.422072 30 C 5.133347 4.137213 3.768400 2.486330 1.400068 31 C 8.829928 7.727395 6.620116 5.705392 4.229603 32 H 6.295035 7.319078 9.048447 9.453523 10.878663 33 H 5.002706 6.455971 8.792331 8.602984 9.779290 34 H 2.953045 3.062193 4.298921 4.661921 5.985686 35 H 4.925140 5.327547 6.757395 6.302606 6.966122 36 H 1.085130 2.130345 4.480325 3.914342 4.953612 37 H 4.931787 3.482805 1.080099 2.211391 2.943395 38 H 6.288198 4.840265 2.737393 2.738093 2.162763 39 H 8.220315 6.865078 5.070640 4.653123 3.404454 40 H 6.954126 6.157836 5.889744 4.632828 3.404752 41 H 4.485182 3.744695 4.035353 2.679222 2.147706 42 H 2.758862 4.154240 6.485830 6.219364 7.373322 43 H 3.083156 4.120396 6.095774 6.160575 7.452870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912507 13.227528 13.597623 12.712112 11.339841 33 H 11.050651 12.175293 12.169577 11.034318 9.786189 34 H 6.959050 8.217519 8.618574 7.864987 6.539904 35 H 8.147955 8.965605 8.753176 7.673102 6.706052 36 H 6.255361 7.325713 7.328363 6.259501 4.971806 37 H 2.922504 4.252460 5.282265 5.303543 4.304187 38 H 1.084256 2.131091 3.384610 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144456 1.083307 42 H 8.613632 9.736377 9.784428 8.718230 7.450045 43 H 8.519359 9.748362 10.033752 9.152618 7.834526 31 32 33 34 35 31 C 0.000000 32 H 15.005003 0.000000 33 H 13.458342 4.167037 0.000000 34 H 10.004880 5.503892 6.081067 0.000000 35 H 9.854848 7.875661 6.994334 4.191257 0.000000 36 H 8.646526 6.864675 4.863672 3.962580 5.180575 37 H 6.621866 9.745308 9.770687 5.004187 7.561207 38 H 4.582918 11.781672 11.257125 6.904031 8.592450 39 H 2.675719 14.045227 13.147558 9.022984 9.919972 40 H 2.676319 13.173722 11.220542 8.445939 7.759773 41 H 4.595836 10.704749 8.914432 6.102788 5.947651 42 H 11.093364 5.195743 2.573332 4.785478 6.273276 43 H 11.398854 4.810910 3.530619 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591537 2.279689 0.000000 39 H 8.314370 4.705805 2.453756 0.000000 40 H 6.591441 6.321129 4.956602 4.303256 0.000000 41 H 4.195615 4.776328 4.296312 4.955367 2.475282 42 H 2.491686 7.491128 8.824368 10.690382 8.998651 43 H 3.228093 6.971478 8.519695 10.598519 9.611552 41 42 43 41 H 0.000000 42 H 6.658583 0.000000 43 H 7.237232 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259085 0.0643761 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9216453309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8874959283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000033 -0.000026 0.000016 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1866 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2231 211. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001085 -0.000000322 -0.000000141 2 9 -0.000000137 -0.000001573 0.000000144 3 9 -0.000001037 0.000001136 0.000000139 4 8 0.000001472 0.000000681 -0.000000382 5 1 0.000001048 0.000000815 0.000000049 6 7 0.000000298 0.000002410 -0.000000197 7 7 0.000000583 0.000001199 0.000000261 8 7 0.000000400 0.000001490 -0.000000217 9 7 0.000000127 0.000000040 -0.000000047 10 7 -0.000001080 -0.000001800 0.000000242 11 6 0.000000782 0.000001943 0.000000481 12 6 -0.000000521 0.000001989 -0.000000673 13 6 0.000000175 0.000002000 -0.000000268 14 6 -0.000000009 -0.000000271 0.000000109 15 6 0.000000141 0.000001110 0.000000531 16 6 -0.000000326 -0.000000413 -0.000000064 17 6 -0.000000433 -0.000001590 -0.000000078 18 6 -0.000001098 -0.000000078 0.000000110 19 6 -0.000001702 -0.000000281 0.000000232 20 6 -0.000001341 -0.000000060 -0.000000114 21 6 0.000000154 0.000001113 -0.000000733 22 6 0.000000473 -0.000000106 0.000000195 23 6 0.000001478 -0.000000910 -0.000000091 24 6 0.000000312 -0.000000621 -0.000000026 25 6 0.000000267 -0.000000833 -0.000000063 26 6 0.000000592 -0.000001363 -0.000000096 27 6 0.000000311 -0.000001594 0.000000208 28 6 -0.000000468 -0.000001310 -0.000000010 29 6 -0.000000805 -0.000000892 0.000000036 30 6 -0.000000463 -0.000000836 0.000000134 31 6 -0.000000464 -0.000002039 0.000000010 32 1 0.000001016 0.000001458 0.000000035 33 1 -0.000000688 0.000002274 0.000000146 34 1 0.000000651 -0.000000565 -0.000000086 35 1 -0.000001682 -0.000001482 0.000000154 36 1 -0.000000522 0.000000769 0.000000234 37 1 0.000001657 -0.000000978 -0.000000186 38 1 0.000001213 -0.000001167 -0.000000060 39 1 0.000000723 -0.000001742 -0.000000110 40 1 -0.000001465 -0.000001079 0.000000141 41 1 -0.000000970 -0.000000537 0.000000098 42 1 -0.000000383 0.000001935 0.000000006 43 1 0.000000634 0.000002079 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000126 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -6.78D-11 DEPred=-4.49D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.23D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00228 0.00356 0.01006 0.01076 Eigenvalues --- 0.01249 0.01458 0.01529 0.01582 0.01803 Eigenvalues --- 0.01835 0.01884 0.01995 0.02010 0.02097 Eigenvalues --- 0.02112 0.02152 0.02156 0.02184 0.02198 Eigenvalues --- 0.02204 0.02212 0.02224 0.02243 0.02373 Eigenvalues --- 0.02423 0.02472 0.02503 0.02586 0.02619 Eigenvalues --- 0.02832 0.03228 0.04273 0.04832 0.05325 Eigenvalues --- 0.05654 0.05818 0.06631 0.06690 0.07348 Eigenvalues --- 0.07805 0.08083 0.09223 0.09926 0.12173 Eigenvalues --- 0.12980 0.15296 0.15849 0.15877 0.15963 Eigenvalues --- 0.15995 0.15999 0.16003 0.16020 0.16101 Eigenvalues --- 0.16542 0.17557 0.18006 0.20166 0.20961 Eigenvalues --- 0.21992 0.22248 0.22835 0.22939 0.23824 Eigenvalues --- 0.24001 0.24190 0.24313 0.24542 0.24954 Eigenvalues --- 0.25004 0.25027 0.25690 0.25916 0.26863 Eigenvalues --- 0.28937 0.30005 0.30561 0.31249 0.32219 Eigenvalues --- 0.33212 0.33553 0.34408 0.34794 0.34987 Eigenvalues --- 0.35053 0.35140 0.35263 0.35354 0.35404 Eigenvalues --- 0.35432 0.35466 0.35591 0.35745 0.35840 Eigenvalues --- 0.35949 0.36013 0.37005 0.39841 0.40631 Eigenvalues --- 0.42021 0.42552 0.44085 0.45836 0.46384 Eigenvalues --- 0.46659 0.47787 0.48044 0.48895 0.49521 Eigenvalues --- 0.50436 0.51043 0.51384 0.52356 0.53474 Eigenvalues --- 0.54897 0.56751 0.56888 0.57954 0.60696 Eigenvalues --- 0.64349 0.69947 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.16006037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66824989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.609020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728669 5.240368 7.314407 2 9 0 -1.080630 8.017179 3.887087 3 9 0 3.943654 9.708282 4.068829 4 8 0 3.113778 5.632452 4.849628 5 1 0 3.281569 5.418356 3.910195 6 7 0 5.204460 7.488154 0.927138 7 7 0 4.347991 6.049843 2.433557 8 7 0 4.956660 7.084263 3.061630 9 7 0 2.067659 7.504415 8.474063 10 7 0 -0.542305 9.411737 15.372937 11 6 0 4.520714 6.341019 1.156759 12 6 0 5.456246 7.929035 2.149051 13 6 0 4.961094 7.153251 4.512924 14 6 0 3.563066 6.915928 5.054261 15 6 0 2.450695 8.030461 4.956296 16 6 0 1.092912 7.559660 4.618249 17 6 0 0.153893 8.435596 4.211427 18 6 0 0.396655 9.854103 4.352686 19 6 0 1.686430 10.264996 4.332977 20 6 0 2.694120 9.394449 4.473649 21 6 0 3.120447 7.537243 6.307382 22 6 0 2.339144 6.871184 7.369673 23 6 0 1.068089 5.464903 8.880170 24 6 0 1.346625 6.719929 9.346404 25 6 0 0.942621 7.281762 10.650054 26 6 0 0.409718 6.470457 11.659777 27 6 0 0.024076 7.013103 12.874847 28 6 0 0.173733 8.386765 13.098819 29 6 0 0.711656 9.207188 12.101200 30 6 0 1.091688 8.653237 10.888857 31 6 0 -0.222169 8.953577 14.356514 32 1 0 4.140499 5.702649 0.372639 33 1 0 5.982643 8.833409 2.414462 34 1 0 0.856267 6.508261 4.715160 35 1 0 -0.442522 10.492184 4.624945 36 1 0 3.766649 8.309322 6.712135 37 1 0 0.510257 4.672830 9.357723 38 1 0 0.302151 5.402354 11.507474 39 1 0 -0.386231 6.377699 13.651243 40 1 0 0.828224 10.270536 12.276856 41 1 0 1.508625 9.282392 10.111759 42 1 0 5.361623 8.118871 4.807328 43 1 0 5.603852 6.362593 4.907828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229661 0.000000 3 F 5.949974 5.304365 0.000000 4 O 2.854364 4.920006 4.232107 0.000000 5 H 3.745909 5.077715 4.343614 0.978021 0.000000 6 N 7.611233 6.967318 4.048311 4.816690 4.108552 7 N 5.598106 5.954249 4.027627 2.744976 1.927820 8 N 5.648538 6.164461 2.987659 2.949730 2.510227 9 N 2.566247 5.587038 5.270908 4.211311 5.162762 10 N 9.354012 11.582716 12.165304 11.763926 12.726490 11 C 6.850078 6.452849 4.489054 4.014824 3.157245 12 C 6.914092 6.764561 3.023112 4.249066 3.759569 13 C 4.685722 6.135183 2.785784 2.416355 2.488764 14 C 3.358686 4.913141 2.985493 1.375152 1.905479 15 C 3.723792 3.689667 2.414872 2.490282 2.933900 16 C 3.612834 2.338419 3.611810 2.802065 3.142729 17 C 4.724181 1.343248 4.000294 4.126238 4.356241 18 C 5.642039 2.402799 3.561325 5.045002 5.309837 19 C 5.842739 3.592787 2.339822 4.874907 5.119876 20 C 5.124294 4.060746 1.350446 3.803957 4.058558 21 C 2.868236 4.872085 3.225245 2.398608 3.203459 22 C 1.742210 5.013637 4.638873 2.912926 3.868703 23 C 1.714175 6.005163 7.030230 4.523073 5.440801 24 C 2.542453 6.113801 6.597546 4.952416 5.915274 25 C 3.988948 7.097331 7.629333 6.409297 7.373511 26 C 4.704784 8.064006 8.977455 7.375115 8.331294 27 C 6.080027 9.110893 10.008648 8.709569 9.670547 28 C 6.765875 9.304086 9.874180 9.180374 10.144009 29 C 6.299473 8.491175 8.672709 8.434110 9.383616 30 C 4.982983 7.358554 7.467236 7.048849 7.997610 31 C 8.196643 10.546217 11.124752 10.608454 11.571497 32 H 7.363340 6.705862 5.453959 4.593747 3.651422 33 H 7.417257 7.261176 2.767636 4.940298 4.603868 34 H 3.020716 2.591159 4.493311 2.425176 2.778120 35 H 6.287197 2.660313 4.490245 6.026172 6.334307 36 H 3.732904 5.618039 2.995912 3.325779 4.055103 37 H 2.445765 6.606319 8.069473 5.293592 6.157235 38 H 4.432043 8.174331 9.334613 7.230844 8.160628 39 H 6.776564 9.925161 11.030111 9.501257 10.452804 40 H 7.123152 8.894355 8.797371 9.049822 9.978154 41 H 4.920524 6.859413 6.528993 6.602166 7.518876 42 H 5.269685 6.508441 2.254384 3.352145 3.524805 43 H 4.697665 6.961455 3.828030 2.595565 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618414 6.149576 0.000000 10 N 15.665458 14.235339 13.682983 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400103 12 C 1.323195 2.200122 1.340159 7.188087 14.596307 13 C 3.609605 2.432524 1.452940 4.917916 12.382569 14 C 4.478254 2.869547 2.437420 3.778572 11.382364 15 C 4.910339 3.726498 3.280992 3.577447 10.925767 16 C 5.525780 4.200949 4.192567 3.977497 11.034828 17 C 6.098560 5.142286 5.120030 4.764417 11.225722 18 C 6.359802 5.811067 5.489306 5.029815 11.069022 19 C 5.629132 5.334719 4.735799 4.991467 11.294956 20 C 4.744840 4.252488 3.528433 4.468556 11.369662 21 C 5.769970 4.327325 3.756564 2.409138 9.955589 22 C 7.077919 5.392152 5.045396 1.301677 8.877465 23 C 9.189876 7.256633 7.183225 2.307308 7.767038 24 C 9.292852 7.566020 7.256960 1.377057 6.865347 25 C 10.617955 8.979142 8.586949 2.459720 5.389566 26 C 11.798932 10.040420 9.745746 3.737193 4.831670 27 C 13.031109 11.342163 10.983382 4.876938 3.509228 28 C 13.200968 11.689031 11.194555 5.074827 2.595166 29 C 12.165526 10.800697 10.209832 4.230165 3.509775 30 C 10.840118 9.427262 8.869339 2.846672 4.832414 31 C 14.558293 13.094844 12.565389 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146050 33 H 2.151142 3.228110 2.128610 7.335672 14.520037 34 H 5.849452 4.196188 4.458606 4.072978 11.134379 35 H 7.388260 6.890979 6.573359 5.481193 10.802622 36 H 6.017293 4.873339 4.030271 2.576593 9.736112 37 H 10.051684 8.035449 8.076280 3.350258 7.729678 38 H 11.845958 9.956105 9.789053 4.091120 5.632944 39 H 13.942445 12.180181 11.882155 5.839029 3.491987 40 H 12.478348 11.273577 10.588517 4.863009 3.493079 41 H 10.061598 8.801486 8.150155 2.481082 5.648277 42 H 3.934257 3.308038 2.069267 4.967162 12.172098 43 H 4.155995 2.792313 2.085212 5.150384 12.513634 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054396 3.612584 1.517843 0.000000 15 C 4.644962 4.113909 2.695956 1.577704 0.000000 16 C 5.021636 5.027133 3.890899 2.589625 1.476315 17 C 5.726026 5.711826 4.984425 3.826516 2.448319 18 C 6.289958 5.844771 5.306070 4.376212 2.812311 19 C 5.789570 4.943457 4.520926 3.906184 2.442494 20 C 4.864323 3.896221 3.188053 2.689841 1.467197 21 C 5.469974 4.785517 2.599136 1.467057 1.586590 22 C 6.606104 6.171731 3.887826 2.619374 2.679693 23 C 8.505250 8.404512 6.089239 4.792490 4.887789 24 C 8.791398 8.375727 6.051006 4.834616 4.712697 25 C 10.188739 9.646700 7.336825 6.189788 5.937485 26 C 11.279646 10.865026 8.500513 7.333136 7.178848 27 C 12.569210 12.057782 9.711619 8.584607 8.344277 28 C 12.872223 12.166014 9.907471 8.852450 8.462399 29 C 11.937530 11.099102 8.936347 7.939758 7.447053 30 C 10.574417 9.795818 7.607547 6.570271 6.118009 31 C 14.267232 13.502453 11.269589 10.247533 9.816336 32 H 1.080243 3.137455 4.463136 4.870632 5.411474 33 H 3.151358 1.079550 2.875768 4.061973 4.424963 34 H 5.110612 5.455578 4.160110 2.758250 2.217531 35 H 7.341267 6.891680 6.352959 5.386897 3.813211 36 H 5.941804 4.880686 2.756760 2.175211 2.211893 37 H 9.280217 9.329021 7.030967 5.733316 5.866136 38 H 11.216714 10.978565 8.584586 7.387045 7.378424 39 H 13.423545 12.993906 10.616225 9.476009 9.294185 40 H 12.358484 11.378648 9.331490 8.420133 7.825660 41 H 9.895270 8.989995 6.913735 5.949720 5.388287 42 H 4.146629 2.666726 1.086057 2.177810 2.916077 43 H 3.904378 3.175906 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741726 4.075257 3.659962 2.644532 22 C 3.097971 4.146954 4.666184 4.600600 3.857438 23 C 4.748957 5.608737 6.341451 6.640798 6.123948 24 C 4.808842 5.543835 5.971826 6.149587 5.719488 25 C 6.040073 6.588577 6.824358 7.025554 6.758637 26 C 7.157948 7.707472 8.052503 8.349283 8.087562 27 C 8.343413 8.780387 8.990958 9.289875 9.131269 28 C 8.570243 8.887548 8.871168 9.091535 9.042198 29 C 7.671652 7.947010 7.781850 7.900280 7.883195 30 C 6.365252 6.746473 6.681817 6.777245 6.653727 31 C 9.925031 10.165260 10.063322 10.287559 10.313589 32 H 5.546304 6.172384 6.862340 6.520870 5.704356 33 H 5.512585 6.112420 6.000149 4.918088 3.920383 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326625 36 H 3.477819 4.395623 4.394338 3.716500 2.708993 37 H 5.579954 6.385120 7.204782 7.609453 7.135623 38 H 7.262279 7.902838 8.427218 8.776955 8.434041 39 H 9.229294 9.676611 9.957984 10.307137 10.139900 40 H 8.128540 8.298968 7.946832 7.990104 8.070882 41 H 5.772285 6.112797 5.893238 5.864423 5.762486 42 H 4.309334 5.251273 5.279075 4.282278 2.975569 43 H 4.676046 5.872340 6.293943 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423801 0.000000 24 C 3.612492 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539529 1.475934 0.000000 26 C 6.093785 4.721044 3.028333 2.508331 1.400622 27 C 7.279686 5.973829 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209045 4.270204 2.794400 29 C 6.493020 5.522044 4.950431 3.765441 2.422072 30 C 5.133344 4.137211 3.768402 2.486330 1.400069 31 C 8.829926 7.727395 6.620117 5.705393 4.229603 32 H 6.295031 7.319074 9.048442 9.453520 10.878662 33 H 5.002703 6.455968 8.792329 8.602980 9.779285 34 H 2.953048 3.062202 4.298927 4.661939 5.985711 35 H 4.925142 5.327555 6.757399 6.302629 6.966159 36 H 1.085130 2.130344 4.480326 3.914340 4.953607 37 H 4.931788 3.482805 1.080099 2.211391 2.943396 38 H 6.288203 4.840269 2.737390 2.738094 2.162764 39 H 8.220317 6.865080 5.070639 4.653123 3.404454 40 H 6.954120 6.157834 5.889746 4.632828 3.404752 41 H 4.485175 3.744693 4.035357 2.679222 2.147707 42 H 2.758863 4.154240 6.485832 6.219361 7.373316 43 H 3.083157 4.120396 6.095777 6.160570 7.452859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720358 32 H 11.912503 13.227526 13.597624 12.712116 11.339844 33 H 11.050651 12.175290 12.169569 11.034305 9.786178 34 H 6.959062 8.217537 8.618607 7.865030 6.539946 35 H 8.147973 8.965635 8.753234 7.673182 6.706125 36 H 6.255363 7.325712 7.328354 6.259485 4.971790 37 H 2.922502 4.252459 5.282268 5.303548 4.304192 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736375 9.784416 8.718210 7.450026 43 H 8.519359 9.748357 10.033734 9.152590 7.834500 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458333 4.167037 0.000000 34 H 10.004914 5.503879 6.081058 0.000000 35 H 9.854912 7.875649 6.994320 4.191257 0.000000 36 H 8.646517 6.864672 4.863671 3.962583 5.180577 37 H 6.621869 9.745303 9.770686 5.004191 7.561207 38 H 4.582917 11.781666 11.257131 6.904029 8.592446 39 H 2.675719 14.045223 13.147559 9.022994 9.919990 40 H 2.676319 13.173729 11.220525 8.445990 7.759875 41 H 4.595836 10.704755 8.914415 6.102841 5.947747 42 H 11.093350 5.195742 2.573332 4.785478 6.273275 43 H 11.398833 4.810911 3.530621 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591547 2.279680 0.000000 39 H 8.314373 4.705803 2.453755 0.000000 40 H 6.591420 6.321135 4.956602 4.303257 0.000000 41 H 4.195591 4.776334 4.296312 4.955367 2.475281 42 H 2.491687 7.491131 8.824380 10.690385 8.998623 43 H 3.228095 6.971483 8.519708 10.598520 9.611515 41 42 43 41 H 0.000000 42 H 6.658556 0.000000 43 H 7.237196 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259079 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9213358753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8871864791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -0.000009 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 728 585. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001161 -0.000000531 -0.000000143 2 9 0.000000102 -0.000001506 0.000000177 3 9 -0.000001020 0.000001244 -0.000000046 4 8 0.000001442 0.000000903 -0.000000273 5 1 0.000001176 0.000000922 0.000000046 6 7 0.000000418 0.000002448 -0.000000149 7 7 0.000000620 0.000001500 0.000000095 8 7 0.000000387 0.000001508 -0.000000226 9 7 -0.000000044 -0.000000059 0.000000068 10 7 -0.000001014 -0.000001928 0.000000043 11 6 0.000000630 0.000001605 0.000000486 12 6 -0.000000480 0.000001921 -0.000000424 13 6 0.000000267 0.000001930 -0.000000356 14 6 -0.000000227 -0.000000585 0.000000018 15 6 0.000000392 0.000001047 0.000000148 16 6 -0.000000242 -0.000000409 -0.000000015 17 6 -0.000001040 -0.000001473 -0.000000049 18 6 -0.000001093 -0.000000500 0.000000064 19 6 -0.000001537 -0.000000055 0.000000032 20 6 -0.000001458 0.000000117 0.000000401 21 6 0.000000280 0.000000977 -0.000000535 22 6 0.000000279 -0.000000013 0.000000231 23 6 0.000001516 -0.000000658 -0.000000198 24 6 0.000000389 -0.000000577 0.000000014 25 6 0.000000237 -0.000000839 -0.000000065 26 6 0.000000780 -0.000001214 -0.000000225 27 6 0.000000351 -0.000001697 0.000000107 28 6 -0.000000428 -0.000001457 -0.000000149 29 6 -0.000000801 -0.000000878 -0.000000125 30 6 -0.000000550 -0.000000995 0.000000048 31 6 -0.000000686 -0.000001682 0.000000565 32 1 0.000000967 0.000001459 -0.000000106 33 1 -0.000000700 0.000002276 0.000000085 34 1 0.000000610 -0.000000666 -0.000000055 35 1 -0.000001691 -0.000001442 0.000000200 36 1 -0.000000455 0.000000863 0.000000267 37 1 0.000001678 -0.000000981 -0.000000174 38 1 0.000001278 -0.000001226 -0.000000040 39 1 0.000000751 -0.000001755 -0.000000004 40 1 -0.000001523 -0.000001017 0.000000179 41 1 -0.000000982 -0.000000539 0.000000090 42 1 -0.000000368 0.000001913 0.000000061 43 1 0.000000631 0.000002048 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000134 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -3.37D-11 DEPred=-1.61D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.57D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00272 0.00464 0.01005 0.01070 Eigenvalues --- 0.01227 0.01443 0.01513 0.01578 0.01803 Eigenvalues --- 0.01833 0.01886 0.01987 0.02008 0.02096 Eigenvalues --- 0.02111 0.02151 0.02158 0.02167 0.02188 Eigenvalues --- 0.02204 0.02212 0.02227 0.02239 0.02367 Eigenvalues --- 0.02432 0.02463 0.02507 0.02582 0.02619 Eigenvalues --- 0.02818 0.03248 0.04107 0.04883 0.05277 Eigenvalues --- 0.05629 0.05785 0.06598 0.06631 0.07283 Eigenvalues --- 0.07765 0.08098 0.09184 0.09877 0.12177 Eigenvalues --- 0.12975 0.15278 0.15817 0.15853 0.15962 Eigenvalues --- 0.15992 0.15998 0.16002 0.16012 0.16105 Eigenvalues --- 0.16576 0.17565 0.17955 0.20369 0.21009 Eigenvalues --- 0.21965 0.22165 0.22786 0.22965 0.23824 Eigenvalues --- 0.23992 0.24188 0.24319 0.24527 0.24965 Eigenvalues --- 0.25007 0.25029 0.25709 0.25915 0.26812 Eigenvalues --- 0.28924 0.29948 0.30500 0.31267 0.32074 Eigenvalues --- 0.33192 0.33681 0.34402 0.34789 0.34989 Eigenvalues --- 0.35038 0.35131 0.35262 0.35356 0.35398 Eigenvalues --- 0.35430 0.35463 0.35589 0.35745 0.35846 Eigenvalues --- 0.35952 0.36027 0.36867 0.39668 0.40366 Eigenvalues --- 0.42024 0.42551 0.43817 0.45827 0.46320 Eigenvalues --- 0.46663 0.47776 0.48000 0.48701 0.49570 Eigenvalues --- 0.50341 0.51172 0.51363 0.52411 0.53485 Eigenvalues --- 0.54932 0.56804 0.56949 0.57921 0.60590 Eigenvalues --- 0.64349 0.68223 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.02728927D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69217556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 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2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89031 0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96278 0.00000 0.00000 -0.00000 -0.00000 1.96278 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97554 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11391 A25 2.11333 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.629715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728725 5.240344 7.314428 2 9 0 -1.080625 8.017231 3.887145 3 9 0 3.943683 9.708269 4.068834 4 8 0 3.113763 5.632448 4.849618 5 1 0 3.281533 5.418363 3.910178 6 7 0 5.204452 7.488148 0.927123 7 7 0 4.347933 6.049859 2.433535 8 7 0 4.956645 7.084251 3.061613 9 7 0 2.067669 7.504410 8.474062 10 7 0 -0.542383 9.411751 15.372899 11 6 0 4.520662 6.341038 1.156739 12 6 0 5.456261 7.929010 2.149038 13 6 0 4.961094 7.153225 4.512908 14 6 0 3.563069 6.915915 5.054257 15 6 0 2.450712 8.030468 4.956315 16 6 0 1.092918 7.559685 4.618285 17 6 0 0.153906 8.435632 4.211470 18 6 0 0.396690 9.854136 4.352721 19 6 0 1.686469 10.265013 4.332999 20 6 0 2.694149 9.394452 4.473665 21 6 0 3.120473 7.537229 6.307387 22 6 0 2.339170 6.871172 7.369680 23 6 0 1.068138 5.464882 8.880188 24 6 0 1.346647 6.719918 9.346408 25 6 0 0.942624 7.281757 10.650051 26 6 0 0.409776 6.470444 11.659795 27 6 0 0.024114 7.013095 12.874858 28 6 0 0.173695 8.386770 13.098798 29 6 0 0.711563 9.207202 12.101155 30 6 0 1.091617 8.653246 10.888822 31 6 0 -0.222228 8.953588 14.356484 32 1 0 4.140418 5.702689 0.372615 33 1 0 5.982695 8.833361 2.414454 34 1 0 0.856259 6.508289 4.715203 35 1 0 -0.442477 10.492229 4.624985 36 1 0 3.766691 8.309294 6.712141 37 1 0 0.510317 4.672805 9.357747 38 1 0 0.302271 5.402331 11.507518 39 1 0 -0.386149 6.377685 13.651271 40 1 0 0.828071 10.270561 12.276787 41 1 0 1.508511 9.282407 10.111706 42 1 0 5.361638 8.118838 4.807316 43 1 0 5.603845 6.362556 4.907798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229706 0.000000 3 F 5.949982 5.304366 0.000000 4 O 2.854359 4.920004 4.232105 0.000000 5 H 3.745907 5.077703 4.343605 0.978021 0.000000 6 N 7.611240 6.967342 4.048311 4.816697 4.108558 7 N 5.598097 5.954223 4.027603 2.744971 1.927815 8 N 5.648531 6.164461 2.987651 2.949730 2.510228 9 N 2.566248 5.586998 5.270908 4.211312 5.162760 10 N 9.354011 11.582613 12.165303 11.763927 12.726486 11 C 6.850079 6.452841 4.489036 4.014826 3.157246 12 C 6.914095 6.764590 3.023123 4.249073 3.759575 13 C 4.685706 6.135182 2.785781 2.416354 2.488765 14 C 3.358680 4.913140 2.985493 1.375151 1.905476 15 C 3.723809 3.689667 2.414872 2.490285 2.933897 16 C 3.612863 2.338419 3.611811 2.802065 3.142723 17 C 4.724222 1.343247 4.000295 4.126236 4.356229 18 C 5.642084 2.402799 3.561325 5.045002 5.309825 19 C 5.842773 3.592787 2.339821 4.874907 5.119865 20 C 5.124314 4.060747 1.350447 3.803957 4.058549 21 C 2.868236 4.872084 3.225246 2.398609 3.203458 22 C 1.742210 5.013631 4.638876 2.912927 3.868702 23 C 1.714175 6.005176 7.030237 4.523069 5.440797 24 C 2.542453 6.113773 6.597548 4.952415 5.915271 25 C 3.988947 7.097278 7.629334 6.409296 7.373507 26 C 4.704783 8.063990 8.977456 7.375113 8.331292 27 C 6.080026 9.110857 10.008649 8.709569 9.670544 28 C 6.765874 9.304000 9.874180 9.180373 10.144004 29 C 6.299471 8.491050 8.672708 8.434110 9.383610 30 C 4.982981 7.358440 7.467235 7.048849 7.997604 31 C 8.196642 10.546121 11.124752 10.608454 11.571493 32 H 7.363341 6.705842 5.453935 4.593747 3.651421 33 H 7.417262 7.261224 2.767671 4.940307 4.603876 34 H 3.020738 2.591159 4.493312 2.425178 2.778121 35 H 6.287251 2.660311 4.490245 6.026174 6.334296 36 H 3.732896 5.618040 2.995919 3.325780 4.055102 37 H 2.445766 6.606343 8.069480 5.293588 6.157232 38 H 4.432044 8.174361 9.334613 7.230841 8.160626 39 H 6.776564 9.925148 11.030111 9.501256 10.452802 40 H 7.123150 8.894195 8.797369 9.049824 9.978148 41 H 4.920522 6.859261 6.528992 6.602167 7.518869 42 H 5.269668 6.508440 2.254383 3.352144 3.524806 43 H 4.697637 6.961453 3.828028 2.595564 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618405 6.149579 0.000000 10 N 15.665466 14.235331 13.682994 7.618679 0.000000 11 C 1.355047 1.320920 2.090692 7.804731 15.400095 12 C 1.323195 2.200122 1.340159 7.188099 14.596326 13 C 3.609605 2.432524 1.452940 4.917925 12.382593 14 C 4.478262 2.869538 2.437421 3.778573 11.382368 15 C 4.910355 3.726483 3.280994 3.577430 10.925739 16 C 5.525804 4.200932 4.192571 3.977463 11.034767 17 C 6.098580 5.142259 5.120029 4.764384 11.225646 18 C 6.359812 5.811034 5.489300 5.029795 11.068960 19 C 5.629137 5.334686 4.735791 4.991457 11.294920 20 C 4.744848 4.252462 3.528428 4.468547 11.369641 21 C 5.769976 4.327316 3.756563 2.409139 9.955594 22 C 7.077927 5.392144 5.045396 1.301677 8.877466 23 C 9.189883 7.256624 7.183221 2.307308 7.767036 24 C 9.292858 7.566011 7.256961 1.377057 6.865347 25 C 10.617961 8.979133 8.586953 2.459720 5.389566 26 C 11.798936 10.040411 9.745743 3.737190 4.831670 27 C 13.031115 11.342154 10.983383 4.876936 3.509228 28 C 13.200974 11.689023 11.194563 5.074828 2.595166 29 C 12.165533 10.800689 10.209846 4.230169 3.509776 30 C 10.840126 9.427253 8.869351 2.846677 4.832415 31 C 14.558300 13.094836 12.565399 6.476622 1.159962 32 H 2.151165 2.100233 3.131397 8.554293 16.146030 33 H 2.151142 3.228109 2.128609 7.335693 14.520071 34 H 5.849484 4.196183 4.458616 4.072934 11.134306 35 H 7.388268 6.890946 6.573353 5.481176 10.802549 36 H 6.017298 4.873331 4.030270 2.576603 9.736132 37 H 10.051691 8.035440 8.076275 3.350258 7.729672 38 H 11.845960 9.956096 9.789043 4.091114 5.632944 39 H 13.942450 12.180173 11.882152 5.839026 3.491986 40 H 12.478358 11.273569 10.588537 4.863015 3.493080 41 H 10.061606 8.801477 8.150174 2.481091 5.648278 42 H 3.934257 3.308037 2.069268 4.967171 12.172125 43 H 4.155990 2.792324 2.085213 5.150399 12.513674 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644959 4.113930 2.695956 1.577707 0.000000 16 C 5.021637 5.027161 3.890900 2.589625 1.476315 17 C 5.726016 5.711852 4.984424 3.826515 2.448320 18 C 6.289937 5.844792 5.306068 4.376214 2.812312 19 C 5.789547 4.943473 4.520924 3.906186 2.442495 20 C 4.864308 3.896239 3.188052 2.689843 1.467197 21 C 5.469971 4.785527 2.599135 1.467057 1.586588 22 C 6.606103 6.171740 3.887825 2.619373 2.679690 23 C 8.505248 8.404518 6.089232 4.792486 4.887793 24 C 8.791394 8.375737 6.051009 4.834615 4.712687 25 C 10.188733 9.646713 7.336834 6.189788 5.937468 26 C 11.279642 10.865032 8.500511 7.333132 7.178840 27 C 12.569205 12.057791 9.711622 8.584604 8.344264 28 C 12.872215 12.166030 9.907488 8.852452 8.462375 29 C 11.937520 11.099125 8.936377 7.939764 7.447018 30 C 10.574408 9.795839 7.607575 6.570277 6.117976 31 C 14.267224 13.502471 11.269610 10.247536 9.816309 32 H 1.080243 3.137455 4.463136 4.870629 5.411466 33 H 3.151358 1.079550 2.875766 4.061988 4.424997 34 H 5.110626 5.455609 4.160113 2.758249 2.217531 35 H 7.341245 6.891699 6.352959 5.386900 3.813213 36 H 5.941801 4.880694 2.756759 2.175212 2.211893 37 H 9.280216 9.329026 7.030958 5.733312 5.866143 38 H 11.216712 10.978564 8.584569 7.387037 7.378425 39 H 13.423542 12.993911 10.616221 9.476005 9.294177 40 H 12.358473 11.378677 9.331531 8.420142 7.825617 41 H 9.895259 8.990022 6.913775 5.949729 5.388242 42 H 4.146628 2.666726 1.086057 2.177810 2.916076 43 H 3.904382 3.175896 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639044 3.741727 4.075264 3.659970 2.644535 22 C 3.097962 4.146951 4.666192 4.600609 3.857441 23 C 4.748961 5.608752 6.341478 6.640821 6.123959 24 C 4.808818 5.543816 5.971821 6.149589 5.719486 25 C 6.040035 6.588538 6.824334 7.025543 6.758628 26 C 7.157932 7.707463 8.052508 8.349289 8.087561 27 C 8.343386 8.780362 8.990947 9.289873 9.131264 28 C 8.570189 8.887485 8.871118 9.091507 9.042180 29 C 7.671577 7.946914 7.781767 7.900231 7.883166 30 C 6.365180 6.746384 6.681742 6.777201 6.653701 31 C 9.924973 10.165189 10.063265 10.287526 10.313569 32 H 5.546296 6.172362 6.862307 6.520836 5.704333 33 H 5.512626 6.112465 6.000193 4.918130 3.920422 34 H 1.082050 2.112273 3.396658 3.866303 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477817 4.395627 4.394349 3.716513 2.709001 37 H 5.579964 6.385144 7.204817 7.609481 7.135638 38 H 7.262288 7.902863 8.427253 8.776980 8.434049 39 H 9.229280 9.676604 9.957991 10.307145 10.139900 40 H 8.128447 8.298844 7.946717 7.990034 8.070844 41 H 5.772189 6.112674 5.893126 5.864353 5.762447 42 H 4.309334 5.251272 5.279074 4.282278 2.975569 43 H 4.676046 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864876 3.588837 2.539528 1.475934 0.000000 26 C 6.093782 4.721041 3.028335 2.508331 1.400622 27 C 7.279685 5.973827 4.409573 3.779550 2.421901 28 C 7.451743 6.309446 5.209043 4.270204 2.794400 29 C 6.493027 5.522047 4.950428 3.765440 2.422072 30 C 5.133351 4.137214 3.768398 2.486330 1.400068 31 C 8.829930 7.727396 6.620115 5.705392 4.229603 32 H 6.295026 7.319068 9.048439 9.453511 10.878650 33 H 5.002720 6.455984 8.792340 8.602998 9.779307 34 H 2.953038 3.062182 4.298917 4.661902 5.985660 35 H 4.925151 5.327566 6.757435 6.302629 6.966136 36 H 1.085130 2.130345 4.480324 3.914345 4.953617 37 H 4.931788 3.482805 1.080099 2.211391 2.943394 38 H 6.288196 4.840264 2.737394 2.738093 2.162763 39 H 8.220314 6.865077 5.070641 4.653123 3.404454 40 H 6.954131 6.157838 5.889742 4.632829 3.404753 41 H 4.485188 3.744697 4.035352 2.679222 2.147706 42 H 2.758859 4.154238 6.485824 6.219364 7.373326 43 H 3.083155 4.120396 6.095764 6.160577 7.452877 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912496 13.227516 13.597607 12.712093 11.339823 33 H 11.050662 12.175307 12.169599 11.034345 9.786215 34 H 6.959033 8.217497 8.618541 7.864945 6.539863 35 H 8.147984 8.965628 8.753178 7.673084 6.706039 36 H 6.255360 7.325715 7.328370 6.259514 4.971820 37 H 2.922505 4.252460 5.282264 5.303540 4.304185 38 H 1.084256 2.131091 3.384610 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872092 40 H 3.872537 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613630 9.736378 9.784438 8.718247 7.450060 43 H 8.519358 9.748366 10.033766 9.152640 7.834546 31 32 33 34 35 31 C 0.000000 32 H 15.004986 0.000000 33 H 13.458365 4.167037 0.000000 34 H 10.004845 5.503886 6.081098 0.000000 35 H 9.854846 7.875613 6.994364 4.191257 0.000000 36 H 8.646535 6.864667 4.863685 3.962575 5.180591 37 H 6.621864 9.745301 9.770694 5.004188 7.561253 38 H 4.582917 11.781666 11.257131 6.904027 8.592495 39 H 2.675718 14.045218 13.147569 9.022968 9.920004 40 H 2.676319 13.173701 11.220575 8.445889 7.759736 41 H 4.595837 10.704728 8.914463 6.102738 5.947616 42 H 11.093375 5.195741 2.573333 4.785478 6.273275 43 H 11.398870 4.810918 3.530605 4.753726 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591531 2.279694 0.000000 39 H 8.314369 4.705807 2.453756 0.000000 40 H 6.591459 6.321126 4.956602 4.303257 0.000000 41 H 4.195637 4.776325 4.296312 4.955367 2.475282 42 H 2.491684 7.491121 8.824359 10.690380 8.998674 43 H 3.228092 6.971466 8.519685 10.598518 9.611582 41 42 43 41 H 0.000000 42 H 6.658606 0.000000 43 H 7.237261 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259091 0.0643762 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9218972072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8877477986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1866 1797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2356 1833. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001163 -0.000000361 -0.000000129 2 9 -0.000000197 -0.000001627 0.000000079 3 9 -0.000001086 0.000001167 0.000000044 4 8 0.000001141 0.000000692 -0.000000157 5 1 0.000001191 0.000000795 -0.000000065 6 7 0.000000166 0.000002189 -0.000000112 7 7 0.000000753 0.000001334 -0.000000058 8 7 0.000000439 0.000001703 -0.000000055 9 7 0.000000101 -0.000000091 0.000000009 10 7 -0.000000983 -0.000001882 0.000000216 11 6 0.000000650 0.000001695 0.000000202 12 6 -0.000000442 0.000002047 -0.000000303 13 6 0.000000167 0.000001750 -0.000000184 14 6 0.000000240 0.000000709 -0.000000030 15 6 -0.000000197 0.000000243 -0.000000042 16 6 -0.000000062 -0.000000386 0.000000050 17 6 -0.000000591 -0.000001230 0.000000025 18 6 -0.000001311 -0.000000662 0.000000085 19 6 -0.000001534 -0.000000072 0.000000085 20 6 -0.000001090 0.000000280 0.000000305 21 6 -0.000000011 0.000000705 -0.000000057 22 6 0.000000466 0.000000084 0.000000030 23 6 0.000001285 -0.000000722 -0.000000231 24 6 0.000000519 -0.000000577 0.000000034 25 6 0.000000169 -0.000000832 -0.000000049 26 6 0.000000704 -0.000001261 -0.000000063 27 6 0.000000279 -0.000001350 0.000000091 28 6 -0.000000411 -0.000001372 0.000000077 29 6 -0.000000846 -0.000001091 0.000000247 30 6 -0.000000591 -0.000000859 0.000000060 31 6 -0.000000586 -0.000001920 -0.000000141 32 1 0.000001030 0.000001455 -0.000000075 33 1 -0.000000722 0.000002338 0.000000074 34 1 0.000000628 -0.000000615 -0.000000066 35 1 -0.000001642 -0.000001389 0.000000188 36 1 -0.000000412 0.000000855 0.000000076 37 1 0.000001641 -0.000001034 -0.000000145 38 1 0.000001209 -0.000001263 -0.000000114 39 1 0.000000710 -0.000001752 -0.000000088 40 1 -0.000001405 -0.000001076 0.000000162 41 1 -0.000000859 -0.000000539 0.000000091 42 1 -0.000000335 0.000001904 0.000000012 43 1 0.000000663 0.000002015 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000078 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= 4.77D-11 DEPred=-5.63D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 1.55D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00201 0.00302 0.00994 0.01073 Eigenvalues --- 0.01229 0.01448 0.01531 0.01570 0.01803 Eigenvalues --- 0.01833 0.01888 0.01988 0.02014 0.02097 Eigenvalues --- 0.02111 0.02152 0.02157 0.02187 0.02195 Eigenvalues --- 0.02206 0.02213 0.02232 0.02249 0.02373 Eigenvalues --- 0.02432 0.02486 0.02507 0.02583 0.02636 Eigenvalues --- 0.02826 0.03265 0.04578 0.05123 0.05244 Eigenvalues --- 0.05655 0.05841 0.06631 0.06670 0.07363 Eigenvalues --- 0.07809 0.08149 0.09163 0.09879 0.12179 Eigenvalues --- 0.12986 0.15316 0.15838 0.15902 0.15966 Eigenvalues --- 0.15994 0.15999 0.16004 0.16019 0.16107 Eigenvalues --- 0.16627 0.17584 0.17999 0.20248 0.20981 Eigenvalues --- 0.21979 0.22224 0.22766 0.22954 0.23823 Eigenvalues --- 0.23982 0.24207 0.24383 0.24594 0.24961 Eigenvalues --- 0.25011 0.25029 0.25727 0.25929 0.26969 Eigenvalues --- 0.28914 0.30045 0.30589 0.31313 0.32146 Eigenvalues --- 0.33173 0.33595 0.34409 0.34791 0.34991 Eigenvalues --- 0.35048 0.35145 0.35271 0.35372 0.35407 Eigenvalues --- 0.35439 0.35482 0.35608 0.35748 0.35838 Eigenvalues --- 0.35949 0.36033 0.36846 0.39755 0.40563 Eigenvalues --- 0.42075 0.42558 0.43808 0.45818 0.46374 Eigenvalues --- 0.46671 0.47830 0.48122 0.48804 0.49582 Eigenvalues --- 0.50572 0.51180 0.51607 0.52570 0.53515 Eigenvalues --- 0.55042 0.56872 0.57009 0.57954 0.60525 Eigenvalues --- 0.64369 0.67755 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.32747853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53608 0.46392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000025 0.000004 NO Predicted change in Energy=-3.698827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728700 5.240355 7.314418 2 9 0 -1.080629 8.017204 3.887122 3 9 0 3.943666 9.708275 4.068825 4 8 0 3.113771 5.632450 4.849623 5 1 0 3.281549 5.418362 3.910185 6 7 0 5.204462 7.488149 0.927129 7 7 0 4.347955 6.049856 2.433545 8 7 0 4.956652 7.084258 3.061620 9 7 0 2.067665 7.504413 8.474063 10 7 0 -0.542348 9.411745 15.372916 11 6 0 4.520685 6.341032 1.156748 12 6 0 5.456261 7.929019 2.149044 13 6 0 4.961094 7.153239 4.512915 14 6 0 3.563068 6.915921 5.054259 15 6 0 2.450704 8.030464 4.956306 16 6 0 1.092914 7.559672 4.618270 17 6 0 0.153898 8.435613 4.211452 18 6 0 0.396671 9.854119 4.352705 19 6 0 1.686448 10.265004 4.332988 20 6 0 2.694134 9.394450 4.473656 21 6 0 3.120461 7.537236 6.307385 22 6 0 2.339159 6.871178 7.369677 23 6 0 1.068116 5.464892 8.880180 24 6 0 1.346638 6.719923 9.346406 25 6 0 0.942623 7.281760 10.650052 26 6 0 0.409747 6.470450 11.659786 27 6 0 0.024094 7.013099 12.874852 28 6 0 0.173712 8.386768 13.098808 29 6 0 0.711609 9.207195 12.101177 30 6 0 1.091652 8.653242 10.888839 31 6 0 -0.222201 8.953583 14.356498 32 1 0 4.140451 5.702675 0.372626 33 1 0 5.982683 8.833377 2.414458 34 1 0 0.856263 6.508274 4.715185 35 1 0 -0.442500 10.492206 4.624968 36 1 0 3.766672 8.309308 6.712139 37 1 0 0.510290 4.672817 9.357736 38 1 0 0.302211 5.402342 11.507496 39 1 0 -0.386192 6.377693 13.651256 40 1 0 0.828147 10.270549 12.276821 41 1 0 1.508569 9.282399 10.111733 42 1 0 5.361630 8.118856 4.807321 43 1 0 5.603849 6.362576 4.907812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229682 0.000000 3 F 5.949980 5.304365 0.000000 4 O 2.854361 4.920005 4.232105 0.000000 5 H 3.745908 5.077707 4.343606 0.978021 0.000000 6 N 7.611239 6.967340 4.048310 4.816696 4.108556 7 N 5.598099 5.954231 4.027607 2.744972 1.927816 8 N 5.648535 6.164463 2.987652 2.949730 2.510228 9 N 2.566248 5.587014 5.270911 4.211312 5.162761 10 N 9.354012 11.582658 12.165308 11.763927 12.726488 11 C 6.850078 6.452845 4.489039 4.014825 3.157245 12 C 6.914096 6.764586 3.023120 4.249072 3.759573 13 C 4.685714 6.135183 2.785782 2.416355 2.488765 14 C 3.358683 4.913141 2.985493 1.375151 1.905477 15 C 3.723801 3.689667 2.414872 2.490284 2.933897 16 C 3.612848 2.338419 3.611810 2.802066 3.142724 17 C 4.724201 1.343247 4.000294 4.126237 4.356233 18 C 5.642062 2.402799 3.561325 5.045002 5.309829 19 C 5.842757 3.592787 2.339821 4.874907 5.119867 20 C 5.124305 4.060747 1.350446 3.803957 4.058551 21 C 2.868236 4.872084 3.225248 2.398609 3.203458 22 C 1.742210 5.013632 4.638877 2.912927 3.868702 23 C 1.714175 6.005166 7.030236 4.523071 5.440799 24 C 2.542453 6.113783 6.597550 4.952416 5.915272 25 C 3.988948 7.097299 7.629337 6.409297 7.373509 26 C 4.704784 8.063992 8.977459 7.375114 8.331293 27 C 6.080027 9.110868 10.008652 8.709569 9.670545 28 C 6.765875 9.304037 9.874184 9.180374 10.144006 29 C 6.299472 8.491106 8.672713 8.434110 9.383613 30 C 4.982982 7.358491 7.467240 7.048850 7.997606 31 C 8.196643 10.546162 11.124757 10.608454 11.571495 32 H 7.363339 6.705848 5.453938 4.593746 3.651421 33 H 7.417263 7.261216 2.767664 4.940305 4.603874 34 H 3.020725 2.591159 4.493311 2.425177 2.778119 35 H 6.287224 2.660312 4.490245 6.026173 6.334299 36 H 3.732900 5.618040 2.995921 3.325780 4.055102 37 H 2.445765 6.606327 8.069478 5.293590 6.157233 38 H 4.432043 8.174340 9.334617 7.230843 8.160627 39 H 6.776564 9.925147 11.030115 9.501257 10.452803 40 H 7.123151 8.894270 8.797375 9.049823 9.978150 41 H 4.920523 6.859333 6.528997 6.602167 7.518872 42 H 5.269676 6.508440 2.254384 3.352144 3.524806 43 H 4.697650 6.961455 3.828029 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149578 0.000000 10 N 15.665465 14.235332 13.682990 7.618679 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400098 12 C 1.323195 2.200122 1.340159 7.188097 14.596321 13 C 3.609606 2.432524 1.452940 4.917921 12.382582 14 C 4.478260 2.869540 2.437421 3.778573 11.382366 15 C 4.910352 3.726485 3.280994 3.577438 10.925752 16 C 5.525799 4.200935 4.192571 3.977478 11.034794 17 C 6.098578 5.142266 5.120032 4.764398 11.225679 18 C 6.359814 5.811044 5.489304 5.029804 11.068988 19 C 5.629140 5.334695 4.735795 4.991462 11.294937 20 C 4.744848 4.252468 3.528431 4.468552 11.369652 21 C 5.769976 4.327318 3.756564 2.409139 9.955592 22 C 7.077926 5.392145 5.045397 1.301677 8.877466 23 C 9.189882 7.256626 7.183223 2.307308 7.767037 24 C 9.292858 7.566013 7.256961 1.377057 6.865347 25 C 10.617961 8.979135 8.586951 2.459720 5.389566 26 C 11.798937 10.040413 9.745745 3.737191 4.831670 27 C 13.031115 11.342156 10.983383 4.876937 3.509228 28 C 13.200974 11.689024 11.194560 5.074828 2.595166 29 C 12.165533 10.800690 10.209840 4.230167 3.509776 30 C 10.840125 9.427254 8.869346 2.846674 4.832414 31 C 14.558300 13.094837 12.565395 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554296 16.146037 33 H 2.151142 3.228109 2.128609 7.335689 14.520062 34 H 5.849475 4.196182 4.458613 4.072953 11.134338 35 H 7.388271 6.890955 6.573357 5.481183 10.802581 36 H 6.017298 4.873333 4.030271 2.576598 9.736123 37 H 10.051690 8.035442 8.076277 3.350258 7.729675 38 H 11.845962 9.956099 9.789049 4.091118 5.632944 39 H 13.942450 12.180175 11.882155 5.839027 3.491986 40 H 12.478356 11.273570 10.588528 4.863012 3.493080 41 H 10.061605 8.801478 8.150165 2.481086 5.648278 42 H 3.934257 3.308037 2.069268 4.967167 12.172113 43 H 4.155991 2.792322 2.085213 5.150392 12.513655 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644959 4.113926 2.695956 1.577705 0.000000 16 C 5.021636 5.027155 3.890900 2.589625 1.476315 17 C 5.726020 5.711849 4.984425 3.826516 2.448320 18 C 6.289945 5.844791 5.306069 4.376214 2.812312 19 C 5.789555 4.943473 4.520924 3.906185 2.442494 20 C 4.864312 3.896236 3.188052 2.689842 1.467197 21 C 5.469972 4.785526 2.599135 1.467058 1.586588 22 C 6.606103 6.171739 3.887826 2.619373 2.679691 23 C 8.505248 8.404518 6.089235 4.792488 4.887790 24 C 8.791396 8.375735 6.051008 4.834616 4.712691 25 C 10.188735 9.646710 7.336830 6.189788 5.937475 26 C 11.279644 10.865033 8.500513 7.333135 7.178843 27 C 12.569207 12.057790 9.711622 8.584606 8.344270 28 C 12.872218 12.166026 9.907480 8.852451 8.462386 29 C 11.937524 11.099117 8.936362 7.939761 7.447034 30 C 10.574411 9.795832 7.607562 6.570274 6.117992 31 C 14.267227 13.502466 11.269601 10.247535 9.816322 32 H 1.080243 3.137455 4.463136 4.870629 5.411467 33 H 3.151358 1.079550 2.875767 4.061985 4.424990 34 H 5.110619 5.455600 4.160111 2.758249 2.217531 35 H 7.341253 6.891699 6.352959 5.386899 3.813212 36 H 5.941802 4.880693 2.756760 2.175212 2.211893 37 H 9.280216 9.329026 7.030962 5.733313 5.866139 38 H 11.216713 10.978568 8.584578 7.387041 7.378424 39 H 13.423543 12.993912 10.616224 9.476007 9.294180 40 H 12.358477 11.378667 9.331511 8.420138 7.825638 41 H 9.895263 8.990013 6.913755 5.949725 5.388263 42 H 4.146628 2.666726 1.086057 2.177810 2.916076 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639045 3.741726 4.075261 3.659966 2.644534 22 C 3.097965 4.146951 4.666188 4.600605 3.857440 23 C 4.748957 5.608743 6.341464 6.640810 6.123954 24 C 4.808828 5.543823 5.971823 6.149588 5.719487 25 C 6.040051 6.588554 6.824344 7.025548 6.758633 26 C 7.157937 7.707464 8.052503 8.349285 8.087562 27 C 8.343396 8.780369 8.990950 9.289873 9.131267 28 C 8.570212 8.887512 8.871141 9.091520 9.042189 29 C 7.671611 7.946958 7.781806 7.900255 7.883181 30 C 6.365213 6.746425 6.681778 6.777223 6.653714 31 C 9.924998 10.165220 10.063291 10.287542 10.313580 32 H 5.546297 6.172369 6.862318 6.520846 5.704339 33 H 5.512618 6.112458 6.000187 4.918124 3.920416 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326625 36 H 3.477818 4.395625 4.394345 3.716509 2.708999 37 H 5.579957 6.385130 7.204799 7.609467 7.135631 38 H 7.262280 7.902846 8.427233 8.776967 8.434045 39 H 9.229283 9.676602 9.957985 10.307140 10.139900 40 H 8.128490 8.298902 7.946772 7.990068 8.070863 41 H 5.772234 6.112732 5.893180 5.864388 5.762467 42 H 4.309334 5.251272 5.279074 4.282278 2.975568 43 H 4.676046 5.872339 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093784 4.721043 3.028334 2.508331 1.400622 27 C 7.279686 5.973828 4.409573 3.779550 2.421902 28 C 7.451742 6.309446 5.209044 4.270204 2.794400 29 C 6.493024 5.522045 4.950429 3.765441 2.422072 30 C 5.133348 4.137212 3.768400 2.486330 1.400068 31 C 8.829929 7.727395 6.620117 5.705393 4.229604 32 H 6.295026 7.319069 9.048439 9.453514 10.878653 33 H 5.002717 6.455981 8.792339 8.602995 9.779302 34 H 2.953042 3.062190 4.298919 4.661917 5.985682 35 H 4.925146 5.327560 6.757416 6.302627 6.966145 36 H 1.085130 2.130345 4.480324 3.914342 4.953612 37 H 4.931788 3.482805 1.080099 2.211391 2.943395 38 H 6.288200 4.840267 2.737392 2.738093 2.162764 39 H 8.220316 6.865078 5.070640 4.653123 3.404454 40 H 6.954126 6.157836 5.889745 4.632829 3.404753 41 H 4.485182 3.744695 4.035354 2.679222 2.147706 42 H 2.758860 4.154239 6.485828 6.219363 7.373321 43 H 3.083155 4.120395 6.095770 6.160573 7.452869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912498 13.227519 13.597613 12.712101 11.339831 33 H 11.050662 12.175305 12.169591 11.034332 9.786203 34 H 6.959043 8.217513 8.618570 7.864984 6.539901 35 H 8.147975 8.965627 8.753202 7.673129 6.706079 36 H 6.255362 7.325714 7.328363 6.259500 4.971805 37 H 2.922504 4.252459 5.282266 5.303544 4.304188 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613632 9.736378 9.784428 8.718229 7.450043 43 H 8.519359 9.748363 10.033751 9.152615 7.834523 31 32 33 34 35 31 C 0.000000 32 H 15.004993 0.000000 33 H 13.458356 4.167036 0.000000 34 H 10.004875 5.503881 6.081088 0.000000 35 H 9.854875 7.875625 6.994359 4.191257 0.000000 36 H 8.646527 6.864668 4.863683 3.962578 5.180585 37 H 6.621867 9.745300 9.770694 5.004186 7.561229 38 H 4.582917 11.781664 11.257136 6.904024 8.592467 39 H 2.675719 14.045218 13.147570 9.022977 9.919993 40 H 2.676319 13.173712 11.220558 8.445936 7.759802 41 H 4.595837 10.704739 8.914447 6.102786 5.947679 42 H 11.093364 5.195741 2.573333 4.785477 6.273274 43 H 11.398853 4.810916 3.530608 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591539 2.279687 0.000000 39 H 8.314371 4.705805 2.453755 0.000000 40 H 6.591440 6.321130 4.956602 4.303257 0.000000 41 H 4.195614 4.776329 4.296312 4.955367 2.475282 42 H 2.491685 7.491125 8.824370 10.690383 8.998649 43 H 3.228092 6.971474 8.519697 10.598520 9.611549 41 42 43 41 H 0.000000 42 H 6.658581 0.000000 43 H 7.237229 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259086 0.0643761 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9216310535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8874816521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001235 -0.000000305 -0.000000107 2 9 -0.000000163 -0.000001609 0.000000077 3 9 -0.000001216 0.000001166 0.000000138 4 8 0.000001191 0.000000690 -0.000000131 5 1 0.000001183 0.000000792 -0.000000087 6 7 0.000000055 0.000002082 0.000000090 7 7 0.000000736 0.000001344 -0.000000149 8 7 0.000000347 0.000001811 0.000000056 9 7 0.000000070 -0.000000115 -0.000000091 10 7 -0.000000973 -0.000001919 0.000000141 11 6 0.000000669 0.000001664 0.000000002 12 6 -0.000000278 0.000002058 -0.000000350 13 6 0.000000250 0.000001787 -0.000000122 14 6 0.000000128 0.000000342 -0.000000016 15 6 -0.000000132 0.000000698 0.000000084 16 6 -0.000000092 -0.000000441 0.000000026 17 6 -0.000000610 -0.000001261 0.000000025 18 6 -0.000001188 -0.000000687 0.000000154 19 6 -0.000001367 -0.000000219 0.000000129 20 6 -0.000001237 0.000000359 -0.000000002 21 6 0.000000070 0.000000715 -0.000000094 22 6 0.000000445 0.000000071 0.000000009 23 6 0.000001335 -0.000000734 -0.000000153 24 6 0.000000411 -0.000000611 0.000000026 25 6 0.000000216 -0.000000831 -0.000000031 26 6 0.000000665 -0.000001230 -0.000000078 27 6 0.000000351 -0.000001479 0.000000068 28 6 -0.000000394 -0.000001446 0.000000008 29 6 -0.000000854 -0.000001045 0.000000082 30 6 -0.000000550 -0.000000858 0.000000084 31 6 -0.000000666 -0.000001785 0.000000109 32 1 0.000000999 0.000001456 -0.000000076 33 1 -0.000000712 0.000002341 0.000000085 34 1 0.000000602 -0.000000622 -0.000000048 35 1 -0.000001702 -0.000001336 0.000000160 36 1 -0.000000438 0.000000867 0.000000085 37 1 0.000001660 -0.000001041 -0.000000133 38 1 0.000001266 -0.000001273 -0.000000084 39 1 0.000000749 -0.000001761 -0.000000051 40 1 -0.000001472 -0.000001039 0.000000153 41 1 -0.000000933 -0.000000532 0.000000084 42 1 -0.000000336 0.000001925 0.000000007 43 1 0.000000678 0.000002013 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000887 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 0.000000044 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -2.18D-11 DEPred=-3.70D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 6.88D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00255 0.00364 0.00987 0.01072 Eigenvalues --- 0.01200 0.01442 0.01521 0.01577 0.01803 Eigenvalues --- 0.01835 0.01887 0.01984 0.02009 0.02097 Eigenvalues --- 0.02111 0.02152 0.02158 0.02167 0.02189 Eigenvalues --- 0.02205 0.02212 0.02233 0.02245 0.02370 Eigenvalues --- 0.02435 0.02480 0.02507 0.02581 0.02629 Eigenvalues --- 0.02829 0.03286 0.04214 0.05168 0.05232 Eigenvalues --- 0.05654 0.05828 0.06622 0.06631 0.07329 Eigenvalues --- 0.07783 0.08121 0.09127 0.09849 0.12155 Eigenvalues --- 0.12985 0.15217 0.15804 0.15876 0.15962 Eigenvalues --- 0.15993 0.15998 0.16003 0.16013 0.16110 Eigenvalues --- 0.16590 0.17576 0.17990 0.20432 0.21033 Eigenvalues --- 0.21957 0.22209 0.22749 0.22953 0.23817 Eigenvalues --- 0.23983 0.24196 0.24381 0.24578 0.24960 Eigenvalues --- 0.25011 0.25020 0.25757 0.25933 0.26885 Eigenvalues --- 0.28958 0.29965 0.30530 0.31320 0.32073 Eigenvalues --- 0.33150 0.33512 0.34349 0.34796 0.34989 Eigenvalues --- 0.35038 0.35143 0.35272 0.35373 0.35392 Eigenvalues --- 0.35431 0.35481 0.35593 0.35744 0.35859 Eigenvalues --- 0.35949 0.36050 0.36542 0.39929 0.40285 Eigenvalues --- 0.42024 0.42556 0.43695 0.45815 0.46322 Eigenvalues --- 0.46675 0.47837 0.48090 0.48627 0.49609 Eigenvalues --- 0.50389 0.51225 0.51658 0.52492 0.53500 Eigenvalues --- 0.55088 0.56871 0.57095 0.57908 0.60531 Eigenvalues --- 0.64370 0.66648 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.08165589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68315095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000010 0.000004 NO Predicted change in Energy=-3.585117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728708 5.240352 7.314423 2 9 0 -1.080625 8.017211 3.887115 3 9 0 3.943676 9.708272 4.068834 4 8 0 3.113767 5.632450 4.849623 5 1 0 3.281541 5.418363 3.910185 6 7 0 5.204459 7.488149 0.927130 7 7 0 4.347944 6.049859 2.433544 8 7 0 4.956649 7.084256 3.061620 9 7 0 2.067662 7.504413 8.474063 10 7 0 -0.542353 9.411743 15.372916 11 6 0 4.520674 6.341036 1.156747 12 6 0 5.456262 7.929015 2.149044 13 6 0 4.961092 7.153234 4.512915 14 6 0 3.563066 6.915920 5.054260 15 6 0 2.450705 8.030468 4.956309 16 6 0 1.092915 7.559678 4.618273 17 6 0 0.153902 8.435619 4.211447 18 6 0 0.396679 9.854125 4.352692 19 6 0 1.686457 10.265007 4.332979 20 6 0 2.694139 9.394451 4.473656 21 6 0 3.120462 7.537236 6.307386 22 6 0 2.339159 6.871178 7.369678 23 6 0 1.068124 5.464889 8.880184 24 6 0 1.346639 6.719922 9.346408 25 6 0 0.942623 7.281759 10.650054 26 6 0 0.409758 6.470447 11.659791 27 6 0 0.024104 7.013095 12.874857 28 6 0 0.173709 8.386767 13.098808 29 6 0 0.711593 9.207196 12.101173 30 6 0 1.091639 8.653243 10.888836 31 6 0 -0.222205 8.953581 14.356498 32 1 0 4.140435 5.702683 0.372625 33 1 0 5.982691 8.833369 2.414460 34 1 0 0.856260 6.508281 4.715194 35 1 0 -0.442493 10.492216 4.624946 36 1 0 3.766675 8.309305 6.712140 37 1 0 0.510302 4.672812 9.357743 38 1 0 0.302233 5.402338 11.507505 39 1 0 -0.386172 6.377687 13.651265 40 1 0 0.828121 10.270551 12.276813 41 1 0 1.508546 9.282403 10.111726 42 1 0 5.361632 8.118849 4.807322 43 1 0 5.603846 6.362568 4.907810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229698 0.000000 3 F 5.949978 5.304367 0.000000 4 O 2.854359 4.920003 4.232104 0.000000 5 H 3.745906 5.077699 4.343606 0.978021 0.000000 6 N 7.611238 6.967330 4.048312 4.816697 4.108557 7 N 5.598096 5.954217 4.027604 2.744971 1.927815 8 N 5.648532 6.164456 2.987651 2.949730 2.510228 9 N 2.566248 5.587017 5.270907 4.211311 5.162759 10 N 9.354012 11.582663 12.165306 11.763926 12.726486 11 C 6.850077 6.452830 4.489037 4.014825 3.157245 12 C 6.914095 6.764581 3.023122 4.249073 3.759574 13 C 4.685709 6.135180 2.785779 2.416354 2.488765 14 C 3.358680 4.913139 2.985492 1.375151 1.905476 15 C 3.723805 3.689667 2.414871 2.490285 2.933897 16 C 3.612856 2.338419 3.611811 2.802065 3.142722 17 C 4.724215 1.343247 4.000296 4.126235 4.356227 18 C 5.642079 2.402799 3.561325 5.045001 5.309823 19 C 5.842769 3.592788 2.339821 4.874907 5.119863 20 C 5.124310 4.060747 1.350447 3.803957 4.058548 21 C 2.868236 4.872086 3.225243 2.398609 3.203458 22 C 1.742210 5.013637 4.638874 2.912926 3.868701 23 C 1.714175 6.005182 7.030234 4.523068 5.440797 24 C 2.542453 6.113791 6.597547 4.952414 5.915270 25 C 3.988948 7.097306 7.629334 6.409296 7.373507 26 C 4.704783 8.064007 8.977456 7.375112 8.331291 27 C 6.080026 9.110882 10.008649 8.709568 9.670543 28 C 6.765875 9.304043 9.874181 9.180373 10.144005 29 C 6.299472 8.491104 8.672710 8.434110 9.383611 30 C 4.982982 7.358489 7.467237 7.048849 7.997605 31 C 8.196643 10.546168 11.124754 10.608453 11.571493 32 H 7.363338 6.705829 5.453936 4.593746 3.651420 33 H 7.417263 7.261216 2.767669 4.940307 4.603876 34 H 3.020729 2.591159 4.493313 2.425178 2.778120 35 H 6.287247 2.660311 4.490245 6.026174 6.334294 36 H 3.732898 5.618043 2.995915 3.325780 4.055102 37 H 2.445765 6.606347 8.069477 5.293587 6.157231 38 H 4.432043 8.174362 9.334613 7.230841 8.160625 39 H 6.776564 9.925166 11.030111 9.501255 10.452801 40 H 7.123151 8.894262 8.797372 9.049824 9.978149 41 H 4.920523 6.859322 6.528994 6.602167 7.518871 42 H 5.269671 6.508439 2.254380 3.352144 3.524806 43 H 4.697643 6.961451 3.828026 2.595564 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618405 6.149578 0.000000 10 N 15.665466 14.235330 13.682990 7.618679 0.000000 11 C 1.355047 1.320920 2.090692 7.804731 15.400096 12 C 1.323194 2.200122 1.340159 7.188098 14.596323 13 C 3.609606 2.432524 1.452940 4.917922 12.382585 14 C 4.478261 2.869538 2.437421 3.778572 11.382366 15 C 4.910352 3.726482 3.280994 3.577435 10.925750 16 C 5.525799 4.200929 4.192569 3.977474 11.034790 17 C 6.098570 5.142253 5.120025 4.764401 11.225685 18 C 6.359800 5.811029 5.489295 5.029813 11.069003 19 C 5.629128 5.334682 4.735788 4.991470 11.294949 20 C 4.744844 4.252461 3.528427 4.468553 11.369655 21 C 5.769975 4.327315 3.756564 2.409139 9.955593 22 C 7.077925 5.392143 5.045396 1.301677 8.877466 23 C 9.189881 7.256623 7.183221 2.307308 7.767037 24 C 9.292857 7.566010 7.256960 1.377057 6.865347 25 C 10.617961 8.979133 8.586951 2.459720 5.389566 26 C 11.798936 10.040410 9.745744 3.737191 4.831670 27 C 13.031114 11.342153 10.983382 4.876937 3.509228 28 C 13.200974 11.689022 11.194561 5.074828 2.595166 29 C 12.165533 10.800689 10.209842 4.230168 3.509776 30 C 10.840125 9.427253 8.869348 2.846675 4.832414 31 C 14.558300 13.094835 12.565396 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554292 16.146033 33 H 2.151142 3.228109 2.128609 7.335691 14.520066 34 H 5.849479 4.196181 4.458615 4.072943 11.134328 35 H 7.388255 6.890940 6.573348 5.481199 10.802605 36 H 6.017297 4.873331 4.030270 2.576600 9.736125 37 H 10.051689 8.035439 8.076275 3.350258 7.729674 38 H 11.845960 9.956095 9.789045 4.091117 5.632944 39 H 13.942449 12.180172 11.882152 5.839027 3.491986 40 H 12.478358 11.273569 10.588532 4.863013 3.493080 41 H 10.061606 8.801477 8.150169 2.481088 5.648278 42 H 3.934257 3.308037 2.069268 4.967168 12.172116 43 H 4.155991 2.792324 2.085213 5.150394 12.513660 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644957 4.113928 2.695957 1.577707 0.000000 16 C 5.021631 5.027156 3.890899 2.589625 1.476315 17 C 5.726007 5.711844 4.984423 3.826515 2.448320 18 C 6.289927 5.844783 5.306067 4.376214 2.812312 19 C 5.789540 4.943466 4.520923 3.906187 2.442495 20 C 4.864304 3.896235 3.188051 2.689842 1.467196 21 C 5.469970 4.785526 2.599135 1.467057 1.586588 22 C 6.606101 6.171739 3.887825 2.619372 2.679691 23 C 8.505246 8.404517 6.089232 4.792486 4.887793 24 C 8.791394 8.375736 6.051007 4.834615 4.712691 25 C 10.188733 9.646711 7.336831 6.189787 5.937474 26 C 11.279641 10.865032 8.500510 7.333133 7.178844 27 C 12.569205 12.057790 9.711620 8.584604 8.344270 28 C 12.872216 12.166028 9.907482 8.852451 8.462384 29 C 11.937522 11.099121 8.936367 7.939762 7.447031 30 C 10.574409 9.795836 7.607566 6.570275 6.117988 31 C 14.267225 13.502468 11.269603 10.247535 9.816320 32 H 1.080243 3.137455 4.463136 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061988 4.424995 34 H 5.110621 5.455605 4.160112 2.758249 2.217531 35 H 7.341234 6.891690 6.352958 5.386901 3.813214 36 H 5.941800 4.880693 2.756760 2.175212 2.211893 37 H 9.280214 9.329025 7.030958 5.733311 5.866142 38 H 11.216710 10.978565 8.584573 7.387038 7.378426 39 H 13.423541 12.993911 10.616221 9.476005 9.294181 40 H 12.358475 11.378672 9.331518 8.420140 7.825633 41 H 9.895261 8.990017 6.913763 5.949727 5.388258 42 H 4.146628 2.666727 1.086057 2.177810 2.916077 43 H 3.904382 3.175898 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639045 3.741728 4.075266 3.659971 2.644535 22 C 3.097965 4.146957 4.666198 4.600613 3.857442 23 C 4.748962 5.608757 6.341484 6.640825 6.123959 24 C 4.808828 5.543831 5.971838 6.149600 5.719490 25 C 6.040050 6.588561 6.824359 7.025560 6.758636 26 C 7.157940 7.707477 8.052524 8.349301 8.087566 27 C 8.343398 8.780382 8.990971 9.289889 9.131271 28 C 8.570210 8.887518 8.871156 9.091533 9.042192 29 C 7.671604 7.946957 7.781815 7.900264 7.883182 30 C 6.365206 6.746424 6.681786 6.777231 6.653715 31 C 9.924995 10.165226 10.063306 10.287554 10.313583 32 H 5.546291 6.172352 6.862296 6.520829 5.704330 33 H 5.512622 6.112458 6.000184 4.918122 3.920418 34 H 1.082050 2.112273 3.396659 3.866304 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477818 4.395629 4.394353 3.716516 2.709001 37 H 5.579964 6.385147 7.204821 7.609483 7.135637 38 H 7.262287 7.902864 8.427258 8.776985 8.434051 39 H 9.229287 9.676618 9.958008 10.307158 10.139905 40 H 8.128480 8.298897 7.946776 7.990074 8.070863 41 H 5.772223 6.112724 5.893181 5.864391 5.762466 42 H 4.309334 5.251272 5.279074 4.282278 2.975568 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539528 1.475934 0.000000 26 C 6.093783 4.721042 3.028334 2.508331 1.400622 27 C 7.279686 5.973827 4.409573 3.779550 2.421902 28 C 7.451743 6.309446 5.209044 4.270204 2.794400 29 C 6.493025 5.522046 4.950429 3.765441 2.422072 30 C 5.133349 4.137213 3.768400 2.486330 1.400068 31 C 8.829930 7.727396 6.620116 5.705393 4.229604 32 H 6.295024 7.319067 9.048437 9.453511 10.878650 33 H 5.002719 6.455983 8.792339 8.602996 9.779304 34 H 2.953039 3.062184 4.298918 4.661910 5.985673 35 H 4.925156 5.327575 6.757443 6.302650 6.966168 36 H 1.085130 2.130345 4.480323 3.914343 4.953613 37 H 4.931788 3.482805 1.080099 2.211391 2.943395 38 H 6.288199 4.840265 2.737392 2.738093 2.162763 39 H 8.220316 6.865078 5.070640 4.653123 3.404455 40 H 6.954128 6.157837 5.889744 4.632829 3.404753 41 H 4.485184 3.744696 4.035354 2.679222 2.147706 42 H 2.758860 4.154238 6.485824 6.219362 7.373322 43 H 3.083156 4.120395 6.095765 6.160573 7.452870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912495 13.227516 13.597609 12.712097 11.339826 33 H 11.050662 12.175306 12.169595 11.034339 9.786209 34 H 6.959039 8.217507 8.618560 7.864970 6.539887 35 H 8.148006 8.965658 8.753226 7.673146 6.706094 36 H 6.255361 7.325714 7.328365 6.259505 4.971811 37 H 2.922504 4.252459 5.282265 5.303543 4.304188 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613630 9.736376 9.784430 8.718235 7.450049 43 H 8.519356 9.748361 10.033754 9.152623 7.834531 31 32 33 34 35 31 C 0.000000 32 H 15.004989 0.000000 33 H 13.458361 4.167036 0.000000 34 H 10.004865 5.503881 6.081095 0.000000 35 H 9.854899 7.875600 6.994355 4.191257 0.000000 36 H 8.646529 6.864666 4.863685 3.962575 5.180596 37 H 6.621866 9.745298 9.770693 5.004187 7.561260 38 H 4.582917 11.781662 11.257134 6.904024 8.592502 39 H 2.675718 14.045216 13.147570 9.022974 9.920028 40 H 2.676319 13.173707 11.220566 8.445919 7.759812 41 H 4.595837 10.704734 8.914455 6.102769 5.947685 42 H 11.093366 5.195741 2.573333 4.785477 6.273276 43 H 11.398856 4.810917 3.530606 4.753726 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591536 2.279688 0.000000 39 H 8.314369 4.705805 2.453755 0.000000 40 H 6.591447 6.321129 4.956602 4.303257 0.000000 41 H 4.195623 4.776328 4.296312 4.955367 2.475282 42 H 2.491685 7.491121 8.824364 10.690380 8.998658 43 H 3.228093 6.971467 8.519690 10.598516 9.611560 41 42 43 41 H 0.000000 42 H 6.658590 0.000000 43 H 7.237241 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259086 0.0643761 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9215600337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8874106340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3451 2680. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001196 -0.000000299 -0.000000122 2 9 -0.000000271 -0.000001654 0.000000062 3 9 -0.000001102 0.000001209 0.000000008 4 8 0.000001130 0.000000748 -0.000000106 5 1 0.000001207 0.000000760 -0.000000127 6 7 0.000000071 0.000002135 -0.000000146 7 7 0.000000877 0.000001427 -0.000000110 8 7 0.000000287 0.000001746 -0.000000052 9 7 0.000000173 -0.000000163 0.000000012 10 7 -0.000000959 -0.000001912 0.000000211 11 6 0.000000656 0.000001551 0.000000098 12 6 -0.000000351 0.000002067 -0.000000057 13 6 0.000000176 0.000001710 -0.000000073 14 6 0.000000216 0.000000765 -0.000000071 15 6 -0.000000214 0.000000146 0.000000016 16 6 -0.000000007 -0.000000402 -0.000000011 17 6 -0.000000439 -0.000001094 0.000000033 18 6 -0.000001364 -0.000000746 0.000000140 19 6 -0.000001699 -0.000000019 0.000000109 20 6 -0.000000999 0.000000263 0.000000251 21 6 0.000000013 0.000000632 -0.000000061 22 6 0.000000472 0.000000129 0.000000009 23 6 0.000001205 -0.000000737 -0.000000189 24 6 0.000000513 -0.000000565 -0.000000005 25 6 0.000000201 -0.000000870 -0.000000017 26 6 0.000000617 -0.000001257 -0.000000049 27 6 0.000000309 -0.000001328 0.000000036 28 6 -0.000000417 -0.000001375 0.000000138 29 6 -0.000000843 -0.000001141 0.000000273 30 6 -0.000000528 -0.000000804 0.000000088 31 6 -0.000000607 -0.000001870 -0.000000210 32 1 0.000001032 0.000001439 -0.000000119 33 1 -0.000000753 0.000002373 0.000000046 34 1 0.000000615 -0.000000595 -0.000000083 35 1 -0.000001587 -0.000001394 0.000000229 36 1 -0.000000416 0.000000891 0.000000060 37 1 0.000001613 -0.000001044 -0.000000143 38 1 0.000001185 -0.000001271 -0.000000130 39 1 0.000000677 -0.000001769 -0.000000097 40 1 -0.000001377 -0.000001065 0.000000156 41 1 -0.000000852 -0.000000536 0.000000096 42 1 -0.000000332 0.000001881 0.000000005 43 1 0.000000673 0.000002037 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000881 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 0.000000120 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= -3.18D-11 DEPred=-3.59D-12 R= 8.88D+00 Trust test= 8.88D+00 RLast= 4.07D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00182 0.00373 0.00975 0.01086 Eigenvalues --- 0.01211 0.01460 0.01569 0.01597 0.01802 Eigenvalues --- 0.01835 0.01890 0.01991 0.02015 0.02098 Eigenvalues --- 0.02112 0.02152 0.02158 0.02188 0.02198 Eigenvalues --- 0.02207 0.02213 0.02232 0.02260 0.02379 Eigenvalues --- 0.02446 0.02493 0.02508 0.02585 0.02657 Eigenvalues --- 0.02907 0.03308 0.04813 0.05192 0.05589 Eigenvalues --- 0.05681 0.06041 0.06630 0.06865 0.07483 Eigenvalues --- 0.07822 0.08185 0.09167 0.09905 0.12214 Eigenvalues --- 0.13027 0.15319 0.15840 0.15948 0.15968 Eigenvalues --- 0.15996 0.15999 0.16004 0.16025 0.16110 Eigenvalues --- 0.16638 0.17598 0.18026 0.20249 0.21006 Eigenvalues --- 0.21993 0.22296 0.22780 0.22951 0.23820 Eigenvalues --- 0.23984 0.24228 0.24468 0.24718 0.24964 Eigenvalues --- 0.25013 0.25044 0.25776 0.25950 0.27139 Eigenvalues --- 0.28985 0.30106 0.30663 0.31382 0.32132 Eigenvalues --- 0.33115 0.33368 0.34407 0.34821 0.34997 Eigenvalues --- 0.35060 0.35161 0.35275 0.35373 0.35412 Eigenvalues --- 0.35445 0.35504 0.35614 0.35748 0.35827 Eigenvalues --- 0.35952 0.36052 0.36550 0.39989 0.40723 Eigenvalues --- 0.42095 0.42563 0.43936 0.45814 0.46480 Eigenvalues --- 0.46680 0.47850 0.48191 0.48952 0.49627 Eigenvalues --- 0.50759 0.51241 0.51942 0.52654 0.53643 Eigenvalues --- 0.55329 0.56906 0.57163 0.58051 0.60575 Eigenvalues --- 0.64392 0.66753 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.44897833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07870 0.92130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.526364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728699 5.240356 7.314419 2 9 0 -1.080627 8.017203 3.887110 3 9 0 3.943669 9.708275 4.068830 4 8 0 3.113769 5.632451 4.849625 5 1 0 3.281547 5.418363 3.910187 6 7 0 5.204462 7.488148 0.927132 7 7 0 4.347954 6.049856 2.433548 8 7 0 4.956652 7.084257 3.061623 9 7 0 2.067661 7.504414 8.474063 10 7 0 -0.542341 9.411740 15.372922 11 6 0 4.520684 6.341032 1.156751 12 6 0 5.456261 7.929018 2.149046 13 6 0 4.961092 7.153239 4.512918 14 6 0 3.563066 6.915922 5.054260 15 6 0 2.450702 8.030467 4.956306 16 6 0 1.092913 7.559674 4.618268 17 6 0 0.153899 8.435613 4.211442 18 6 0 0.396673 9.854120 4.352690 19 6 0 1.686450 10.265005 4.332977 20 6 0 2.694134 9.394451 4.473653 21 6 0 3.120458 7.537239 6.307385 22 6 0 2.339155 6.871180 7.369677 23 6 0 1.068116 5.464892 8.880181 24 6 0 1.346635 6.719924 9.346407 25 6 0 0.942622 7.281759 10.650054 26 6 0 0.409748 6.470449 11.659788 27 6 0 0.024097 7.013097 12.874855 28 6 0 0.173715 8.386765 13.098811 29 6 0 0.711609 9.207194 12.101180 30 6 0 1.091651 8.653241 10.888841 31 6 0 -0.222196 8.953579 14.356503 32 1 0 4.140450 5.702674 0.372629 33 1 0 5.982684 8.833376 2.414460 34 1 0 0.856261 6.508277 4.715186 35 1 0 -0.442501 10.492208 4.624945 36 1 0 3.766669 8.309310 6.712139 37 1 0 0.510292 4.672816 9.357738 38 1 0 0.302213 5.402341 11.507497 39 1 0 -0.386186 6.377690 13.651260 40 1 0 0.828146 10.270547 12.276825 41 1 0 1.508565 9.282400 10.111734 42 1 0 5.361628 8.118856 4.807323 43 1 0 5.603847 6.362576 4.907816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229688 0.000000 3 F 5.949978 5.304366 0.000000 4 O 2.854360 4.920004 4.232105 0.000000 5 H 3.745907 5.077703 4.343607 0.978021 0.000000 6 N 7.611237 6.967332 4.048312 4.816696 4.108556 7 N 5.598097 5.954224 4.027607 2.744971 1.927815 8 N 5.648533 6.164459 2.987652 2.949730 2.510228 9 N 2.566248 5.587021 5.270909 4.211311 5.162760 10 N 9.354012 11.582676 12.165308 11.763926 12.726487 11 C 6.850076 6.452836 4.489040 4.014824 3.157244 12 C 6.914094 6.764580 3.023121 4.249072 3.759573 13 C 4.685712 6.135181 2.785780 2.416355 2.488765 14 C 3.358681 4.913140 2.985492 1.375151 1.905476 15 C 3.723802 3.689667 2.414871 2.490285 2.933898 16 C 3.612850 2.338419 3.611811 2.802066 3.142723 17 C 4.724206 1.343247 4.000295 4.126236 4.356230 18 C 5.642069 2.402799 3.561324 5.045002 5.309826 19 C 5.842762 3.592787 2.339821 4.874907 5.119866 20 C 5.124306 4.060747 1.350447 3.803957 4.058550 21 C 2.868236 4.872085 3.225245 2.398609 3.203458 22 C 1.742210 5.013636 4.638875 2.912926 3.868701 23 C 1.714175 6.005177 7.030234 4.523069 5.440797 24 C 2.542453 6.113793 6.597548 4.952415 5.915271 25 C 3.988948 7.097311 7.629336 6.409296 7.373508 26 C 4.704783 8.064006 8.977458 7.375113 8.331292 27 C 6.080027 9.110884 10.008652 8.709568 9.670544 28 C 6.765875 9.304053 9.874184 9.180373 10.144006 29 C 6.299472 8.491121 8.672713 8.434110 9.383613 30 C 4.982982 7.358504 7.467239 7.048849 7.997606 31 C 8.196643 10.546179 11.124757 10.608454 11.571494 32 H 7.363337 6.705838 5.453939 4.593745 3.651420 33 H 7.417262 7.261212 2.767665 4.940306 4.603874 34 H 3.020725 2.591159 4.493312 2.425178 2.778120 35 H 6.287235 2.660311 4.490245 6.026174 6.334297 36 H 3.732899 5.618042 2.995917 3.325780 4.055102 37 H 2.445765 6.606339 8.069477 5.293588 6.157231 38 H 4.432043 8.174354 9.334615 7.230841 8.160625 39 H 6.776564 9.925164 11.030114 9.501255 10.452802 40 H 7.123151 8.894284 8.797375 9.049824 9.978151 41 H 4.920524 6.859344 6.528997 6.602167 7.518872 42 H 5.269674 6.508439 2.254380 3.352144 3.524806 43 H 4.697648 6.961453 3.828026 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618406 6.149578 0.000000 10 N 15.665466 14.235331 13.682989 7.618679 0.000000 11 C 1.355047 1.320920 2.090692 7.804732 15.400098 12 C 1.323194 2.200122 1.340159 7.188097 14.596321 13 C 3.609606 2.432524 1.452940 4.917920 12.382581 14 C 4.478260 2.869539 2.437421 3.778572 11.382366 15 C 4.910351 3.726485 3.280994 3.577438 10.925755 16 C 5.525797 4.200933 4.192570 3.977479 11.034799 17 C 6.098571 5.142260 5.120028 4.764404 11.225694 18 C 6.359804 5.811037 5.489299 5.029814 11.069009 19 C 5.629132 5.334689 4.735791 4.991470 11.294953 20 C 4.744845 4.252466 3.528429 4.468555 11.369658 21 C 5.769975 4.327317 3.756564 2.409139 9.955592 22 C 7.077925 5.392144 5.045396 1.301677 8.877466 23 C 9.189881 7.256624 7.183221 2.307308 7.767038 24 C 9.292857 7.566011 7.256960 1.377057 6.865347 25 C 10.617961 8.979134 8.586951 2.459720 5.389566 26 C 11.798936 10.040411 9.745744 3.737192 4.831670 27 C 13.031114 11.342154 10.983382 4.876937 3.509228 28 C 13.200974 11.689023 11.194560 5.074828 2.595166 29 C 12.165533 10.800690 10.209840 4.230167 3.509776 30 C 10.840125 9.427254 8.869346 2.846674 4.832414 31 C 14.558300 13.094836 12.565394 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554294 16.146036 33 H 2.151142 3.228109 2.128609 7.335689 14.520062 34 H 5.849475 4.196182 4.458613 4.072951 11.134340 35 H 7.388260 6.890948 6.573352 5.481198 10.802611 36 H 6.017298 4.873333 4.030271 2.576598 9.736122 37 H 10.051688 8.035440 8.076275 3.350258 7.729675 38 H 11.845960 9.956096 9.789047 4.091118 5.632944 39 H 13.942449 12.180173 11.882153 5.839028 3.491986 40 H 12.478358 11.273570 10.588529 4.863012 3.493080 41 H 10.061606 8.801478 8.150166 2.481086 5.648278 42 H 3.934257 3.308037 2.069268 4.967166 12.172111 43 H 4.155991 2.792322 2.085213 5.150391 12.513652 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644958 4.113926 2.695956 1.577706 0.000000 16 C 5.021633 5.027154 3.890899 2.589625 1.476315 17 C 5.726013 5.711844 4.984423 3.826515 2.448320 18 C 6.289935 5.844784 5.306068 4.376214 2.812312 19 C 5.789548 4.943467 4.520923 3.906186 2.442495 20 C 4.864309 3.896234 3.188051 2.689842 1.467196 21 C 5.469971 4.785525 2.599135 1.467057 1.586588 22 C 6.606101 6.171739 3.887825 2.619373 2.679692 23 C 8.505246 8.404517 6.089234 4.792487 4.887792 24 C 8.791394 8.375735 6.051006 4.834615 4.712693 25 C 10.188734 9.646710 7.336829 6.189787 5.937477 26 C 11.279642 10.865032 8.500511 7.333134 7.178845 27 C 12.569206 12.057790 9.711620 8.584605 8.344272 28 C 12.872217 12.166026 9.907479 8.852451 8.462388 29 C 11.937524 11.099118 8.936362 7.939761 7.447037 30 C 10.574411 9.795833 7.607561 6.570275 6.117994 31 C 14.267227 13.502467 11.269599 10.247535 9.816324 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061986 4.424991 34 H 5.110620 5.455601 4.160112 2.758249 2.217531 35 H 7.341243 6.891691 6.352958 5.386900 3.813213 36 H 5.941801 4.880693 2.756760 2.175212 2.211893 37 H 9.280214 9.329024 7.030960 5.733312 5.866141 38 H 11.216710 10.978566 8.584576 7.387040 7.378425 39 H 13.423542 12.993911 10.616222 9.476006 9.294183 40 H 12.358478 11.378669 9.331511 8.420138 7.825640 41 H 9.895264 8.990014 6.913756 5.949726 5.388265 42 H 4.146628 2.666727 1.086057 2.177810 2.916076 43 H 3.904381 3.175899 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639045 3.741728 4.075264 3.659969 2.644534 22 C 3.097966 4.146955 4.666195 4.600610 3.857442 23 C 4.748960 5.608752 6.341477 6.640819 6.123957 24 C 4.808831 5.543832 5.971835 6.149597 5.719491 25 C 6.040055 6.588564 6.824360 7.025560 6.758637 26 C 7.157941 7.707475 8.052520 8.349298 8.087566 27 C 8.343401 8.780383 8.990969 9.289887 9.131272 28 C 8.570217 8.887526 8.871160 9.091535 9.042195 29 C 7.671616 7.946970 7.781825 7.900270 7.883187 30 C 6.365217 6.746436 6.681795 6.777236 6.653719 31 C 9.925004 10.165234 10.063312 10.287557 10.313586 32 H 5.546294 6.172360 6.862307 6.520838 5.704336 33 H 5.512617 6.112454 6.000182 4.918119 3.920414 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477818 4.395628 4.394350 3.716513 2.709000 37 H 5.579961 6.385140 7.204812 7.609477 7.135634 38 H 7.262284 7.902857 8.427249 8.776978 8.434049 39 H 9.229288 9.676616 9.958003 10.307154 10.139905 40 H 8.128495 8.298915 7.946791 7.990083 8.070870 41 H 5.772238 6.112742 5.893196 5.864401 5.762472 42 H 4.309333 5.251271 5.279073 4.282277 2.975568 43 H 4.676046 5.872338 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093784 4.721043 3.028334 2.508331 1.400622 27 C 7.279686 5.973828 4.409573 3.779551 2.421902 28 C 7.451742 6.309446 5.209044 4.270204 2.794400 29 C 6.493024 5.522046 4.950430 3.765441 2.422072 30 C 5.133348 4.137213 3.768400 2.486330 1.400068 31 C 8.829929 7.727396 6.620117 5.705393 4.229604 32 H 6.295025 7.319067 9.048437 9.453512 10.878652 33 H 5.002717 6.455981 8.792338 8.602995 9.779302 34 H 2.953040 3.062187 4.298920 4.661916 5.985681 35 H 4.925152 5.327570 6.757433 6.302645 6.966167 36 H 1.085130 2.130344 4.480323 3.914342 4.953612 37 H 4.931788 3.482805 1.080099 2.211391 2.943395 38 H 6.288200 4.840266 2.737392 2.738093 2.162764 39 H 8.220316 6.865078 5.070640 4.653123 3.404455 40 H 6.954127 6.157836 5.889745 4.632829 3.404753 41 H 4.485182 3.744695 4.035355 2.679222 2.147706 42 H 2.758860 4.154238 6.485826 6.219362 7.373320 43 H 3.083156 4.120395 6.095767 6.160572 7.452866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912496 13.227517 13.597612 12.712101 11.339830 33 H 11.050662 12.175304 12.169591 11.034334 9.786205 34 H 6.959044 8.217513 8.618570 7.864984 6.539900 35 H 8.147999 8.965654 8.753229 7.673156 6.706103 36 H 6.255361 7.325713 7.328362 6.259500 4.971806 37 H 2.922503 4.252459 5.282266 5.303544 4.304189 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613630 9.736376 9.784426 8.718228 7.450043 43 H 8.519356 9.748359 10.033748 9.152614 7.834522 31 32 33 34 35 31 C 0.000000 32 H 15.004992 0.000000 33 H 13.458357 4.167036 0.000000 34 H 10.004876 5.503880 6.081089 0.000000 35 H 9.854904 7.875612 6.994353 4.191257 0.000000 36 H 8.646526 6.864667 4.863684 3.962577 5.180592 37 H 6.621867 9.745298 9.770693 5.004187 7.561247 38 H 4.582917 11.781662 11.257135 6.904024 8.592489 39 H 2.675718 14.045217 13.147569 9.022978 9.920020 40 H 2.676319 13.173712 11.220560 8.445936 7.759829 41 H 4.595837 10.704739 8.914449 6.102786 5.947702 42 H 11.093362 5.195741 2.573333 4.785477 6.273274 43 H 11.398849 4.810916 3.530608 4.753726 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591538 2.279686 0.000000 39 H 8.314370 4.705804 2.453755 0.000000 40 H 6.591440 6.321130 4.956602 4.303257 0.000000 41 H 4.195615 4.776329 4.296312 4.955367 2.475282 42 H 2.491685 7.491123 8.824368 10.690381 8.998649 43 H 3.228092 6.971470 8.519693 10.598516 9.611548 41 42 43 41 H 0.000000 42 H 6.658582 0.000000 43 H 7.237229 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259084 0.0643761 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9214471756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8872977794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2025 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3330 1224. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000000319 -0.000000098 2 9 -0.000000276 -0.000001657 0.000000061 3 9 -0.000001060 0.000001231 0.000000030 4 8 0.000001138 0.000000775 -0.000000096 5 1 0.000001197 0.000000759 -0.000000144 6 7 0.000000053 0.000002073 -0.000000095 7 7 0.000000781 0.000001492 -0.000000149 8 7 0.000000298 0.000001762 0.000000001 9 7 0.000000058 -0.000000140 -0.000000043 10 7 -0.000000952 -0.000001950 0.000000127 11 6 0.000000598 0.000001573 0.000000014 12 6 -0.000000225 0.000002031 -0.000000051 13 6 0.000000194 0.000001723 -0.000000035 14 6 0.000000236 0.000000661 -0.000000057 15 6 -0.000000228 0.000000239 0.000000057 16 6 0.000000021 -0.000000445 0.000000053 17 6 -0.000000439 -0.000001005 0.000000037 18 6 -0.000001307 -0.000000832 0.000000126 19 6 -0.000001730 0.000000030 0.000000065 20 6 -0.000001077 0.000000213 0.000000244 21 6 0.000000034 0.000000627 -0.000000139 22 6 0.000000439 0.000000122 0.000000029 23 6 0.000001258 -0.000000748 -0.000000150 24 6 0.000000504 -0.000000550 -0.000000015 25 6 0.000000204 -0.000000878 0.000000005 26 6 0.000000687 -0.000001245 -0.000000062 27 6 0.000000382 -0.000001449 0.000000023 28 6 -0.000000397 -0.000001417 0.000000055 29 6 -0.000000889 -0.000001080 0.000000153 30 6 -0.000000571 -0.000000823 0.000000057 31 6 -0.000000684 -0.000001743 0.000000044 32 1 0.000000996 0.000001456 -0.000000122 33 1 -0.000000718 0.000002361 0.000000048 34 1 0.000000598 -0.000000584 -0.000000044 35 1 -0.000001593 -0.000001381 0.000000160 36 1 -0.000000410 0.000000896 0.000000064 37 1 0.000001640 -0.000001056 -0.000000132 38 1 0.000001255 -0.000001277 -0.000000095 39 1 0.000000733 -0.000001781 -0.000000047 40 1 -0.000001456 -0.000001035 0.000000142 41 1 -0.000000917 -0.000000525 0.000000077 42 1 -0.000000334 0.000001871 -0.000000001 43 1 0.000000687 0.000002026 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000033 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= 3.14D-11 DEPred=-2.53D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00244 0.00355 0.00970 0.01047 Eigenvalues --- 0.01149 0.01439 0.01537 0.01594 0.01801 Eigenvalues --- 0.01834 0.01889 0.01978 0.02018 0.02098 Eigenvalues --- 0.02109 0.02132 0.02152 0.02158 0.02189 Eigenvalues --- 0.02205 0.02212 0.02234 0.02255 0.02365 Eigenvalues --- 0.02450 0.02479 0.02509 0.02578 0.02646 Eigenvalues --- 0.02858 0.03321 0.04095 0.05175 0.05445 Eigenvalues --- 0.05659 0.05908 0.06642 0.06727 0.07366 Eigenvalues --- 0.07768 0.08126 0.09059 0.09809 0.12042 Eigenvalues --- 0.12988 0.15100 0.15747 0.15878 0.15962 Eigenvalues --- 0.15994 0.15998 0.16003 0.16011 0.16108 Eigenvalues --- 0.16612 0.17595 0.18037 0.20365 0.21035 Eigenvalues --- 0.21939 0.22214 0.22714 0.22966 0.23810 Eigenvalues --- 0.23997 0.24190 0.24342 0.24615 0.24967 Eigenvalues --- 0.25010 0.25016 0.25852 0.25964 0.26856 Eigenvalues --- 0.29028 0.29876 0.30497 0.31361 0.32029 Eigenvalues --- 0.32824 0.33231 0.34289 0.34815 0.34995 Eigenvalues --- 0.35029 0.35143 0.35267 0.35343 0.35380 Eigenvalues --- 0.35426 0.35486 0.35581 0.35738 0.35799 Eigenvalues --- 0.35949 0.36035 0.36234 0.40155 0.40363 Eigenvalues --- 0.42025 0.42557 0.43840 0.45787 0.46191 Eigenvalues --- 0.46676 0.47834 0.48040 0.48529 0.49612 Eigenvalues --- 0.50192 0.51216 0.51863 0.52520 0.53577 Eigenvalues --- 0.55252 0.56768 0.57146 0.57917 0.60742 Eigenvalues --- 0.64394 0.65812 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.17589832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86396 0.13604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.332048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728701 5.240355 7.314421 2 9 0 -1.080625 8.017193 3.887104 3 9 0 3.943668 9.708274 4.068834 4 8 0 3.113772 5.632450 4.849626 5 1 0 3.281546 5.418363 3.910188 6 7 0 5.204463 7.488154 0.927133 7 7 0 4.347945 6.049866 2.433546 8 7 0 4.956651 7.084261 3.061623 9 7 0 2.067662 7.504414 8.474064 10 7 0 -0.542342 9.411743 15.372922 11 6 0 4.520677 6.341042 1.156750 12 6 0 5.456266 7.929020 2.149048 13 6 0 4.961093 7.153239 4.512918 14 6 0 3.563067 6.915922 5.054262 15 6 0 2.450701 8.030465 4.956307 16 6 0 1.092914 7.559669 4.618267 17 6 0 0.153899 8.435606 4.211437 18 6 0 0.396670 9.854113 4.352682 19 6 0 1.686446 10.265001 4.332972 20 6 0 2.694132 9.394449 4.473653 21 6 0 3.120458 7.537238 6.307386 22 6 0 2.339156 6.871179 7.369678 23 6 0 1.068118 5.464892 8.880183 24 6 0 1.346637 6.719924 9.346409 25 6 0 0.942624 7.281759 10.650055 26 6 0 0.409741 6.470451 11.659786 27 6 0 0.024090 7.013100 12.874853 28 6 0 0.173715 8.386767 13.098812 29 6 0 0.711618 9.207193 12.101183 30 6 0 1.091660 8.653240 10.888845 31 6 0 -0.222196 8.953582 14.356503 32 1 0 4.140438 5.702690 0.372627 33 1 0 5.982696 8.833373 2.414464 34 1 0 0.856263 6.508272 4.715188 35 1 0 -0.442505 10.492201 4.624933 36 1 0 3.766667 8.309311 6.712140 37 1 0 0.510295 4.672815 9.357740 38 1 0 0.302199 5.402344 11.507494 39 1 0 -0.386201 6.377694 13.651255 40 1 0 0.828162 10.270546 12.276830 41 1 0 1.508581 9.282397 10.111741 42 1 0 5.361629 8.118856 4.807325 43 1 0 5.603847 6.362575 4.907814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229689 0.000000 3 F 5.949977 5.304367 0.000000 4 O 2.854360 4.920001 4.232104 0.000000 5 H 3.745907 5.077695 4.343606 0.978021 0.000000 6 N 7.611240 6.967327 4.048311 4.816699 4.108560 7 N 5.598097 5.954207 4.027600 2.744971 1.927816 8 N 5.648534 6.164454 2.987650 2.949731 2.510230 9 N 2.566248 5.587026 5.270906 4.211311 5.162759 10 N 9.354012 11.582682 12.165304 11.763926 12.726487 11 C 6.850078 6.452821 4.489034 4.014826 3.157247 12 C 6.914097 6.764582 3.023124 4.249075 3.759577 13 C 4.685713 6.135179 2.785780 2.416354 2.488766 14 C 3.358682 4.913139 2.985491 1.375151 1.905476 15 C 3.723802 3.689667 2.414871 2.490284 2.933895 16 C 3.612850 2.338419 3.611811 2.802064 3.142718 17 C 4.724207 1.343247 4.000296 4.126234 4.356223 18 C 5.642071 2.402798 3.561325 5.045001 5.309820 19 C 5.842764 3.592788 2.339821 4.874906 5.119862 20 C 5.124306 4.060747 1.350447 3.803957 4.058547 21 C 2.868236 4.872086 3.225243 2.398609 3.203457 22 C 1.742210 5.013640 4.638873 2.912926 3.868701 23 C 1.714175 6.005180 7.030232 4.523070 5.440797 24 C 2.542453 6.113798 6.597546 4.952415 5.915271 25 C 3.988948 7.097317 7.629333 6.409296 7.373508 26 C 4.704784 8.064006 8.977455 7.375114 8.331292 27 C 6.080027 9.110886 10.008648 8.709569 9.670544 28 C 6.765875 9.304060 9.874180 9.180373 10.144005 29 C 6.299473 8.491133 8.672709 8.434110 9.383612 30 C 4.982982 7.358517 7.467236 7.048849 7.997605 31 C 8.196643 10.546186 11.124752 10.608454 11.571494 32 H 7.363338 6.705816 5.453932 4.593746 3.651421 33 H 7.417266 7.261221 2.767676 4.940309 4.603878 34 H 3.020724 2.591159 4.493313 2.425177 2.778115 35 H 6.287238 2.660311 4.490245 6.026173 6.334291 36 H 3.732900 5.618043 2.995913 3.325780 4.055102 37 H 2.445765 6.606342 8.069475 5.293589 6.157232 38 H 4.432043 8.174349 9.334613 7.230843 8.160627 39 H 6.776564 9.925162 11.030110 9.501256 10.452802 40 H 7.123152 8.894300 8.797371 9.049823 9.978149 41 H 4.920524 6.859361 6.528993 6.602166 7.518871 42 H 5.269674 6.508440 2.254382 3.352144 3.524806 43 H 4.697648 6.961450 3.828027 2.595563 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618403 6.149577 0.000000 10 N 15.665465 14.235328 13.682988 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804730 15.400095 12 C 1.323194 2.200122 1.340159 7.188098 14.596322 13 C 3.609606 2.432524 1.452940 4.917920 12.382581 14 C 4.478261 2.869536 2.437421 3.778572 11.382366 15 C 4.910351 3.726476 3.280992 3.577439 10.925754 16 C 5.525797 4.200921 4.192567 3.977481 11.034801 17 C 6.098567 5.142244 5.120023 4.764409 11.225699 18 C 6.359798 5.811020 5.489294 5.029820 11.069016 19 C 5.629126 5.334675 4.735787 4.991474 11.294956 20 C 4.744843 4.252455 3.528426 4.468555 11.369658 21 C 5.769975 4.327313 3.756563 2.409139 9.955592 22 C 7.077926 5.392142 5.045396 1.301677 8.877466 23 C 9.189883 7.256624 7.183222 2.307308 7.767038 24 C 9.292858 7.566009 7.256960 1.377057 6.865347 25 C 10.617961 8.979131 8.586951 2.459720 5.389566 26 C 11.798938 10.040411 9.745746 3.737192 4.831670 27 C 13.031115 11.342153 10.983383 4.876938 3.509228 28 C 13.200974 11.689021 11.194559 5.074828 2.595166 29 C 12.165532 10.800686 10.209838 4.230167 3.509776 30 C 10.840124 9.427250 8.869344 2.846674 4.832414 31 C 14.558300 13.094833 12.565394 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554291 16.146032 33 H 2.151142 3.228109 2.128609 7.335692 14.520064 34 H 5.849477 4.196173 4.458612 4.072951 11.134340 35 H 7.388253 6.890931 6.573346 5.481206 10.802621 36 H 6.017297 4.873329 4.030270 2.576598 9.736122 37 H 10.051691 8.035440 8.076276 3.350258 7.729676 38 H 11.845963 9.956098 9.789050 4.091119 5.632944 39 H 13.942451 12.180173 11.882155 5.839028 3.491986 40 H 12.478355 11.273564 10.588525 4.863011 3.493080 41 H 10.061604 8.801473 8.150162 2.481085 5.648278 42 H 3.934257 3.308037 2.069268 4.967165 12.172110 43 H 4.155991 2.792326 2.085213 5.150392 12.513654 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054393 3.612594 1.517844 0.000000 15 C 4.644952 4.113929 2.695957 1.577706 0.000000 16 C 5.021625 5.027157 3.890898 2.589625 1.476315 17 C 5.725999 5.711845 4.984422 3.826515 2.448320 18 C 6.289919 5.844784 5.306067 4.376214 2.812312 19 C 5.789534 4.943468 4.520923 3.906186 2.442495 20 C 4.864299 3.896237 3.188052 2.689842 1.467196 21 C 5.469968 4.785527 2.599136 1.467057 1.586588 22 C 6.606100 6.171741 3.887826 2.619373 2.679692 23 C 8.505247 8.404519 6.089234 4.792487 4.887792 24 C 8.791393 8.375737 6.051007 4.834615 4.712693 25 C 10.188732 9.646711 7.336829 6.189787 5.937477 26 C 11.279642 10.865035 8.500513 7.333134 7.178844 27 C 12.569205 12.057792 9.711622 8.584606 8.344271 28 C 12.872215 12.166027 9.907479 8.852450 8.462388 29 C 11.937520 11.099118 8.936360 7.939760 7.447037 30 C 10.574408 9.795833 7.607559 6.570274 6.117995 31 C 14.267224 13.502467 11.269599 10.247534 9.816324 32 H 1.080243 3.137454 4.463136 4.870626 5.411457 33 H 3.151358 1.079550 2.875767 4.061990 4.424999 34 H 5.110615 5.455606 4.160111 2.758249 2.217531 35 H 7.341225 6.891691 6.352958 5.386901 3.813213 36 H 5.941798 4.880694 2.756760 2.175212 2.211893 37 H 9.280215 9.329027 7.030961 5.733312 5.866141 38 H 11.216712 10.978571 8.584580 7.387042 7.378424 39 H 13.423542 12.993914 10.616225 9.476007 9.294181 40 H 12.358473 11.378667 9.331508 8.420137 7.825641 41 H 9.895259 8.990013 6.913752 5.949724 5.388268 42 H 4.146628 2.666727 1.086057 2.177810 2.916078 43 H 3.904383 3.175897 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639045 3.741729 4.075266 3.659971 2.644534 22 C 3.097967 4.146959 4.666199 4.600613 3.857442 23 C 4.748961 5.608754 6.341480 6.640821 6.123956 24 C 4.808832 5.543836 5.971841 6.149601 5.719491 25 C 6.040057 6.588570 6.824366 7.025563 6.758637 26 C 7.157940 7.707476 8.052522 8.349299 8.087565 27 C 8.343400 8.780384 8.990971 9.289888 9.131271 28 C 8.570219 8.887531 8.871167 9.091538 9.042195 29 C 7.671620 7.946980 7.781836 7.900276 7.883187 30 C 6.365222 6.746446 6.681806 6.777243 6.653720 31 C 9.925005 10.165240 10.063318 10.287561 10.313585 32 H 5.546281 6.172340 6.862285 6.520820 5.704323 33 H 5.512626 6.112463 6.000191 4.918130 3.920424 34 H 1.082050 2.112273 3.396659 3.866304 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477818 4.395629 4.394353 3.716515 2.709000 37 H 5.579962 6.385142 7.204815 7.609479 7.135634 38 H 7.262281 7.902855 8.427247 8.776978 8.434047 39 H 9.229286 9.676615 9.958004 10.307154 10.139903 40 H 8.128501 8.298927 7.946805 7.990091 8.070871 41 H 5.772246 6.112757 5.893213 5.864411 5.762475 42 H 4.309335 5.251273 5.279076 4.282280 2.975570 43 H 4.676044 5.872336 6.293942 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093784 4.721043 3.028334 2.508331 1.400622 27 C 7.279687 5.973828 4.409573 3.779551 2.421902 28 C 7.451742 6.309446 5.209045 4.270204 2.794400 29 C 6.493023 5.522045 4.950430 3.765441 2.422072 30 C 5.133347 4.137212 3.768401 2.486330 1.400069 31 C 8.829929 7.727395 6.620117 5.705393 4.229604 32 H 6.295021 7.319065 9.048437 9.453510 10.878650 33 H 5.002721 6.455985 8.792341 8.602998 9.779305 34 H 2.953040 3.062187 4.298919 4.661917 5.985682 35 H 4.925156 5.327576 6.757438 6.302653 6.966176 36 H 1.085130 2.130344 4.480324 3.914342 4.953611 37 H 4.931788 3.482805 1.080099 2.211391 2.943395 38 H 6.288202 4.840268 2.737391 2.738094 2.162764 39 H 8.220317 6.865079 5.070639 4.653123 3.404454 40 H 6.954125 6.157835 5.889746 4.632829 3.404753 41 H 4.485180 3.744694 4.035355 2.679222 2.147706 42 H 2.758860 4.154238 6.485826 6.219361 7.373319 43 H 3.083157 4.120396 6.095768 6.160573 7.452868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788498 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912495 13.227515 13.597608 12.712096 11.339826 33 H 11.050666 12.175308 12.169594 11.034335 9.786206 34 H 6.959041 8.217511 8.618571 7.864987 6.539904 35 H 8.148003 8.965658 8.753239 7.673171 6.706119 36 H 6.255363 7.325714 7.328362 6.259498 4.971803 37 H 2.922503 4.252459 5.282267 5.303546 4.304190 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613632 9.736377 9.784425 8.718225 7.450040 43 H 8.519361 9.748363 10.033750 9.152613 7.834521 31 32 33 34 35 31 C 0.000000 32 H 15.004988 0.000000 33 H 13.458359 4.167036 0.000000 34 H 10.004876 5.503872 6.081098 0.000000 35 H 9.854914 7.875588 6.994362 4.191257 0.000000 36 H 8.646526 6.864663 4.863686 3.962576 5.180596 37 H 6.621868 9.745299 9.770696 5.004186 7.561252 38 H 4.582917 11.781662 11.257140 6.904019 8.592489 39 H 2.675718 14.045215 13.147574 9.022974 9.920021 40 H 2.676319 13.173706 11.220560 8.445941 7.759848 41 H 4.595837 10.704733 8.914449 6.102792 5.947724 42 H 11.093361 5.195740 2.573334 4.785478 6.273278 43 H 11.398851 4.810919 3.530604 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591542 2.279684 0.000000 39 H 8.314372 4.705804 2.453755 0.000000 40 H 6.591437 6.321132 4.956602 4.303257 0.000000 41 H 4.195610 4.776331 4.296312 4.955367 2.475282 42 H 2.491685 7.491123 8.824372 10.690383 8.998644 43 H 3.228095 6.971471 8.519701 10.598522 9.611545 41 42 43 41 H 0.000000 42 H 6.658576 0.000000 43 H 7.237225 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259085 0.0643761 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9215358050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8873864054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000012 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2012 732. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000000302 -0.000000150 2 9 -0.000000245 -0.000001650 0.000000048 3 9 -0.000001144 0.000001181 0.000000077 4 8 0.000001158 0.000000696 -0.000000117 5 1 0.000001189 0.000000786 -0.000000100 6 7 0.000000036 0.000002104 -0.000000028 7 7 0.000000944 0.000001381 -0.000000152 8 7 0.000000239 0.000001813 -0.000000067 9 7 0.000000079 -0.000000124 -0.000000009 10 7 -0.000000955 -0.000001907 0.000000202 11 6 0.000000606 0.000001507 0.000000025 12 6 -0.000000309 0.000002126 -0.000000034 13 6 0.000000209 0.000001742 -0.000000074 14 6 0.000000194 0.000000594 -0.000000078 15 6 -0.000000162 0.000000406 0.000000088 16 6 -0.000000050 -0.000000437 0.000000008 17 6 -0.000000511 -0.000001107 0.000000060 18 6 -0.000001262 -0.000000739 0.000000172 19 6 -0.000001515 -0.000000157 0.000000128 20 6 -0.000001164 0.000000353 0.000000076 21 6 0.000000096 0.000000610 -0.000000092 22 6 0.000000406 0.000000085 0.000000014 23 6 0.000001265 -0.000000726 -0.000000149 24 6 0.000000478 -0.000000573 -0.000000023 25 6 0.000000193 -0.000000862 -0.000000021 26 6 0.000000663 -0.000001252 -0.000000059 27 6 0.000000364 -0.000001373 0.000000070 28 6 -0.000000409 -0.000001403 0.000000127 29 6 -0.000000894 -0.000001107 0.000000186 30 6 -0.000000563 -0.000000815 0.000000061 31 6 -0.000000639 -0.000001857 -0.000000126 32 1 0.000001034 0.000001425 -0.000000115 33 1 -0.000000757 0.000002381 0.000000052 34 1 0.000000593 -0.000000616 -0.000000063 35 1 -0.000001640 -0.000001352 0.000000180 36 1 -0.000000413 0.000000895 0.000000058 37 1 0.000001652 -0.000001037 -0.000000137 38 1 0.000001264 -0.000001276 -0.000000100 39 1 0.000000747 -0.000001773 -0.000000062 40 1 -0.000001445 -0.000001047 0.000000137 41 1 -0.000000919 -0.000000534 0.000000076 42 1 -0.000000335 0.000001903 -0.000000002 43 1 0.000000688 0.000002037 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000885 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 0.000000052 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= -4.09D-11 DEPred=-1.33D-12 R= 3.07D+01 Trust test= 3.07D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00218 0.00344 0.00969 0.01074 Eigenvalues --- 0.01196 0.01461 0.01520 0.01583 0.01803 Eigenvalues --- 0.01835 0.01890 0.01988 0.02016 0.02098 Eigenvalues --- 0.02112 0.02152 0.02158 0.02188 0.02199 Eigenvalues --- 0.02207 0.02213 0.02233 0.02255 0.02367 Eigenvalues --- 0.02440 0.02459 0.02514 0.02588 0.02643 Eigenvalues --- 0.02783 0.03323 0.04538 0.05166 0.05416 Eigenvalues --- 0.05638 0.05921 0.06601 0.06806 0.07354 Eigenvalues --- 0.07843 0.08157 0.09112 0.09949 0.12266 Eigenvalues --- 0.12971 0.15111 0.15830 0.15907 0.15962 Eigenvalues --- 0.15995 0.15999 0.16004 0.16016 0.16107 Eigenvalues --- 0.16613 0.17593 0.18009 0.20334 0.21014 Eigenvalues --- 0.21986 0.22256 0.22783 0.22947 0.23832 Eigenvalues --- 0.24012 0.24198 0.24460 0.24624 0.24966 Eigenvalues --- 0.25014 0.25019 0.25842 0.25992 0.27062 Eigenvalues --- 0.28824 0.30059 0.30611 0.31219 0.31618 Eigenvalues --- 0.32580 0.33259 0.34358 0.34837 0.34990 Eigenvalues --- 0.35050 0.35161 0.35268 0.35372 0.35399 Eigenvalues --- 0.35435 0.35496 0.35595 0.35735 0.35794 Eigenvalues --- 0.35954 0.36037 0.36263 0.40107 0.40633 Eigenvalues --- 0.42065 0.42557 0.43852 0.45808 0.46396 Eigenvalues --- 0.46673 0.47808 0.48126 0.48793 0.49617 Eigenvalues --- 0.50551 0.51222 0.51953 0.52426 0.53652 Eigenvalues --- 0.55094 0.56692 0.57150 0.58008 0.60772 Eigenvalues --- 0.64413 0.65582 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.21702357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53235691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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0.00001 -2.06515 D59 -0.23674 -0.00000 0.00000 0.00000 0.00000 -0.23674 D60 -2.57373 0.00000 0.00000 0.00000 0.00000 -2.57373 D61 2.28085 -0.00000 0.00000 -0.00000 -0.00000 2.28084 D62 -0.05615 0.00000 0.00000 -0.00000 -0.00000 -0.05615 D63 3.12877 0.00000 0.00000 -0.00000 -0.00000 3.12877 D64 -0.20720 0.00000 0.00000 0.00000 0.00000 -0.20720 D65 -0.02933 0.00000 0.00000 0.00000 0.00000 -0.02933 D66 2.91789 0.00000 0.00000 0.00000 0.00000 2.91789 D67 -2.84994 0.00000 0.00000 0.00000 0.00000 -2.84994 D68 0.45937 0.00000 0.00000 0.00000 0.00000 0.45937 D69 0.48248 0.00000 0.00000 0.00000 0.00000 0.48248 D70 -2.49140 0.00000 0.00000 0.00000 0.00000 -2.49140 D71 -0.24956 -0.00000 0.00000 -0.00000 -0.00000 -0.24956 D72 2.71322 -0.00000 0.00000 -0.00000 -0.00000 2.71321 D73 2.79529 0.00000 0.00000 -0.00000 -0.00000 2.79529 D74 -0.24700 -0.00000 0.00000 -0.00000 -0.00000 -0.24700 D75 -0.05049 -0.00000 0.00000 -0.00003 -0.00003 -0.05052 D76 3.07418 -0.00000 0.00000 -0.00003 -0.00003 3.07415 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.075243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728653 5.240376 7.314401 2 9 0 -1.080630 8.017177 3.887059 3 9 0 3.943651 9.708285 4.068826 4 8 0 3.113774 5.632457 4.849630 5 1 0 3.281571 5.418358 3.910198 6 7 0 5.204472 7.488144 0.927146 7 7 0 4.348004 6.049835 2.433568 8 7 0 4.956665 7.084262 3.061639 9 7 0 2.067647 7.504421 8.474061 10 7 0 -0.542272 9.411722 15.372958 11 6 0 4.520732 6.341007 1.156770 12 6 0 5.456250 7.929033 2.149058 13 6 0 4.961089 7.153257 4.512933 14 6 0 3.563059 6.915932 5.054262 15 6 0 2.450688 8.030467 4.956291 16 6 0 1.092906 7.559664 4.618239 17 6 0 0.153889 8.435596 4.211404 18 6 0 0.396650 9.854105 4.352655 19 6 0 1.686425 10.264999 4.332953 20 6 0 2.694114 9.394453 4.473639 21 6 0 3.120434 7.537251 6.307380 22 6 0 2.339129 6.871192 7.369669 23 6 0 1.068077 5.464908 8.880166 24 6 0 1.346615 6.719933 9.346402 25 6 0 0.942617 7.281762 10.650056 26 6 0 0.409717 6.470455 11.659779 27 6 0 0.024084 7.013097 12.874854 28 6 0 0.173747 8.386758 13.098831 29 6 0 0.711666 9.207183 12.101211 30 6 0 1.091689 8.653236 10.888864 31 6 0 -0.222144 8.953565 14.356531 32 1 0 4.140524 5.702631 0.372651 33 1 0 5.982642 8.833410 2.414468 34 1 0 0.856261 6.508265 4.715153 35 1 0 -0.442530 10.492187 4.624903 36 1 0 3.766634 8.309330 6.712136 37 1 0 0.510247 4.672835 9.357720 38 1 0 0.302146 5.402353 11.507473 39 1 0 -0.386219 6.377691 13.651249 40 1 0 0.828238 10.270530 12.276871 41 1 0 1.508624 9.282393 10.111766 42 1 0 5.361613 8.118880 4.807334 43 1 0 5.603847 6.362603 4.907844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229663 0.000000 3 F 5.949974 5.304365 0.000000 4 O 2.854362 4.920006 4.232107 0.000000 5 H 3.745908 5.077715 4.343614 0.978021 0.000000 6 N 7.611230 6.967315 4.048315 4.816688 4.108548 7 N 5.598103 5.954254 4.027633 2.744974 1.927817 8 N 5.648537 6.164461 2.987662 2.949729 2.510225 9 N 2.566248 5.587053 5.270911 4.211310 5.162762 10 N 9.354013 11.582766 12.165313 11.763925 12.726491 11 C 6.850074 6.452850 4.489060 4.014821 3.157240 12 C 6.914089 6.764556 3.023112 4.249064 3.759565 13 C 4.685721 6.135181 2.785782 2.416355 2.488763 14 C 3.358685 4.913141 2.985493 1.375151 1.905478 15 C 3.723792 3.689667 2.414872 2.490284 2.933903 16 C 3.612833 2.338419 3.611810 2.802066 3.142732 17 C 4.724183 1.343247 4.000295 4.126238 4.356242 18 C 5.642045 2.402799 3.561325 5.045003 5.309838 19 C 5.842743 3.592787 2.339821 4.874908 5.119877 20 C 5.124295 4.060746 1.350447 3.803958 4.058558 21 C 2.868237 4.872086 3.225244 2.398608 3.203459 22 C 1.742210 5.013642 4.638874 2.912926 3.868703 23 C 1.714175 6.005176 7.030232 4.523071 5.440800 24 C 2.542453 6.113820 6.597549 4.952415 5.915274 25 C 3.988948 7.097359 7.629339 6.409296 7.373511 26 C 4.704784 8.064035 8.977460 7.375113 8.331293 27 C 6.080027 9.110929 10.008655 8.709568 9.670546 28 C 6.765876 9.304128 9.874188 9.180373 10.144010 29 C 6.299474 8.491215 8.672718 8.434110 9.383618 30 C 4.982983 7.358588 7.467244 7.048850 7.997611 31 C 8.196644 10.546263 11.124761 10.608453 11.571498 32 H 7.363334 6.705866 5.453965 4.593743 3.651417 33 H 7.417255 7.261169 2.767633 4.940296 4.603865 34 H 3.020712 2.591159 4.493311 2.425178 2.778124 35 H 6.287206 2.660312 4.490245 6.026174 6.334309 36 H 3.732904 5.618041 2.995914 3.325779 4.055103 37 H 2.445765 6.606334 8.069475 5.293590 6.157234 38 H 4.432043 8.174356 9.334617 7.230842 8.160626 39 H 6.776564 9.925197 11.030117 9.501254 10.452803 40 H 7.123153 8.894398 8.797381 9.049823 9.978157 41 H 4.920525 6.859445 6.529002 6.602168 7.518879 42 H 5.269684 6.508437 2.254379 3.352144 3.524804 43 H 4.697664 6.961455 3.828028 2.595567 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618414 6.149575 0.000000 10 N 15.665462 14.235339 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188087 14.596306 13 C 3.609606 2.432523 1.452940 4.917913 12.382560 14 C 4.478254 2.869547 2.437421 3.778571 11.382363 15 C 4.910341 3.726505 3.280996 3.577451 10.925778 16 C 5.525781 4.200956 4.192570 3.977504 11.034849 17 C 6.098558 5.142291 5.120031 4.764431 11.225762 18 C 6.359798 5.811072 5.489307 5.029834 11.069072 19 C 5.629130 5.334723 4.735800 4.991482 11.294993 20 C 4.744842 4.252494 3.528436 4.468563 11.369681 21 C 5.769969 4.327326 3.756565 2.409138 9.955589 22 C 7.077918 5.392152 5.045396 1.301677 8.877465 23 C 9.189874 7.256631 7.183222 2.307308 7.767039 24 C 9.292852 7.566019 7.256959 1.377057 6.865347 25 C 10.617956 8.979141 8.586947 2.459720 5.389566 26 C 11.798931 10.040417 9.745743 3.737193 4.831670 27 C 13.031110 11.342160 10.983379 4.876938 3.509228 28 C 13.200970 11.689031 11.194553 5.074827 2.595166 29 C 12.165530 10.800699 10.209832 4.230165 3.509776 30 C 10.840122 9.427264 8.869339 2.846672 4.832414 31 C 14.558297 13.094844 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146056 33 H 2.151142 3.228110 2.128609 7.335671 14.520035 34 H 5.849453 4.196195 4.458609 4.072980 11.134395 35 H 7.388255 6.890983 6.573359 5.481218 10.802687 36 H 6.017295 4.873341 4.030272 2.576590 9.736106 37 H 10.051681 8.035446 8.076277 3.350258 7.729679 38 H 11.845955 9.956101 9.789049 4.091121 5.632944 39 H 13.942444 12.180178 11.882151 5.839029 3.491987 40 H 12.478355 11.273580 10.588518 4.863009 3.493080 41 H 10.061604 8.801490 8.150157 2.481082 5.648277 42 H 3.934258 3.308038 2.069268 4.967158 12.172087 43 H 4.155996 2.792312 2.085212 5.150376 12.513613 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054395 3.612583 1.517844 0.000000 15 C 4.644967 4.113909 2.695956 1.577706 0.000000 16 C 5.021641 5.027132 3.890899 2.589626 1.476315 17 C 5.726029 5.711822 4.984424 3.826516 2.448320 18 C 6.289959 5.844766 5.306069 4.376215 2.812312 19 C 5.789573 4.943452 4.520925 3.906186 2.442495 20 C 4.864328 3.896220 3.188053 2.689842 1.467196 21 C 5.469974 4.785517 2.599135 1.467057 1.586589 22 C 6.606103 6.171730 3.887825 2.619373 2.679694 23 C 8.505247 8.404510 6.089236 4.792488 4.887791 24 C 8.791398 8.375726 6.051002 4.834615 4.712701 25 C 10.188739 9.646700 7.336819 6.189787 5.937491 26 C 11.279645 10.865024 8.500507 7.333134 7.178854 27 C 12.569210 12.057780 9.711611 8.584605 8.344285 28 C 12.872225 12.166013 9.907463 8.852448 8.462409 29 C 11.937534 11.099103 8.936340 7.939758 7.447062 30 C 10.574421 9.795819 7.607542 6.570272 6.118018 31 C 14.267235 13.502452 11.269580 10.247532 9.816346 32 H 1.080243 3.137455 4.463135 4.870631 5.411480 33 H 3.151358 1.079550 2.875768 4.061972 4.424961 34 H 5.110617 5.455577 4.160111 2.758250 2.217531 35 H 7.341267 6.891674 6.352959 5.386900 3.813213 36 H 5.941805 4.880688 2.756760 2.175211 2.211894 37 H 9.280213 9.329018 7.030964 5.733314 5.866139 38 H 11.216710 10.978562 8.584580 7.387043 7.378428 39 H 13.423544 12.993903 10.616216 9.476006 9.294193 40 H 12.358491 11.378651 9.331484 8.420133 7.825670 41 H 9.895276 8.989998 6.913731 5.949721 5.388295 42 H 4.146629 2.666727 1.086057 2.177809 2.916075 43 H 3.904377 3.175908 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741728 4.075262 3.659966 2.644532 22 C 3.097973 4.146959 4.666194 4.600608 3.857441 23 C 4.748962 5.608749 6.341468 6.640811 6.123953 24 C 4.808851 5.543853 5.971849 6.149604 5.719496 25 C 6.040086 6.588601 6.824389 7.025578 6.758649 26 C 7.157961 7.707497 8.052535 8.349306 8.087573 27 C 8.343429 8.780417 8.990996 9.289903 9.131283 28 C 8.570261 8.887583 8.871211 9.091567 9.042214 29 C 7.671671 7.947044 7.781893 7.900313 7.883211 30 C 6.365268 6.746503 6.681855 6.777275 6.653742 31 C 9.925051 10.165298 10.063369 10.287594 10.313607 32 H 5.546310 6.172389 6.862343 6.520874 5.704363 33 H 5.512581 6.112413 6.000141 4.918081 3.920379 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326625 36 H 3.477819 4.395626 4.394346 3.716507 2.708996 37 H 5.579960 6.385133 7.204800 7.609466 7.135629 38 H 7.262289 7.902858 8.427244 8.776975 8.434050 39 H 9.229309 9.676640 9.958022 10.307165 10.139913 40 H 8.128560 8.299005 7.946878 7.990140 8.070900 41 H 5.772301 6.112826 5.893276 5.864452 5.762501 42 H 4.309332 5.251269 5.279071 4.282275 2.975566 43 H 4.676047 5.872340 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539529 1.475934 0.000000 26 C 6.093785 4.721044 3.028334 2.508332 1.400622 27 C 7.279686 5.973829 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209046 4.270204 2.794400 29 C 6.493020 5.522044 4.950432 3.765441 2.422072 30 C 5.133344 4.137211 3.768402 2.486330 1.400069 31 C 8.829926 7.727395 6.620118 5.705393 4.229604 32 H 6.295031 7.319072 9.048439 9.453520 10.878663 33 H 5.002702 6.455967 8.792327 8.602979 9.779283 34 H 2.953045 3.062200 4.298929 4.661943 5.985719 35 H 4.925148 5.327567 6.757420 6.302658 6.966200 36 H 1.085130 2.130343 4.480323 3.914337 4.953603 37 H 4.931788 3.482805 1.080099 2.211391 2.943396 38 H 6.288204 4.840269 2.737390 2.738094 2.162764 39 H 8.220317 6.865080 5.070640 4.653123 3.404454 40 H 6.954121 6.157834 5.889747 4.632829 3.404753 41 H 4.485176 3.744693 4.035357 2.679222 2.147706 42 H 2.758861 4.154238 6.485829 6.219357 7.373310 43 H 3.083155 4.120392 6.095770 6.160561 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597628 12.712122 11.339850 33 H 11.050648 12.175288 12.169568 11.034305 9.786178 34 H 6.959070 8.217548 8.618620 7.865044 6.539957 35 H 8.148014 8.965684 8.753290 7.673238 6.706175 36 H 6.255359 7.325707 7.328349 6.259480 4.971786 37 H 2.922502 4.252460 5.282269 5.303549 4.304193 38 H 1.084256 2.131090 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613627 9.736367 9.784408 8.718202 7.450019 43 H 8.519345 9.748341 10.033716 9.152574 7.834486 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458331 4.167036 0.000000 34 H 10.004929 5.503885 6.081055 0.000000 35 H 9.854974 7.875651 6.994312 4.191258 0.000000 36 H 8.646511 6.864674 4.863672 3.962581 5.180586 37 H 6.621870 9.745298 9.770683 5.004194 7.561230 38 H 4.582916 11.781662 11.257128 6.904034 8.592481 39 H 2.675718 14.045223 13.147555 9.023005 9.920039 40 H 2.676319 13.173738 11.220525 8.446005 7.759935 41 H 4.595836 10.704763 8.914417 6.102851 5.947795 42 H 11.093340 5.195742 2.573333 4.785475 6.273272 43 H 11.398813 4.810909 3.530623 4.753727 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591544 2.279680 0.000000 39 H 8.314368 4.705804 2.453754 0.000000 40 H 6.591415 6.321136 4.956601 4.303257 0.000000 41 H 4.195587 4.776334 4.296312 4.955367 2.475281 42 H 2.491686 7.491127 8.824375 10.690377 8.998614 43 H 3.228091 6.971476 8.519696 10.598503 9.611498 41 42 43 41 H 0.000000 42 H 6.658550 0.000000 43 H 7.237184 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643759 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205106649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863612923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000031 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2485 2435. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001262 -0.000000272 -0.000000153 2 9 -0.000000242 -0.000001673 0.000000048 3 9 -0.000001200 0.000001197 0.000000088 4 8 0.000001178 0.000000761 -0.000000208 5 1 0.000001236 0.000000813 -0.000000039 6 7 0.000000113 0.000002016 -0.000000065 7 7 0.000000717 0.000001536 -0.000000085 8 7 0.000000164 0.000001732 -0.000000080 9 7 0.000000091 -0.000000162 -0.000000030 10 7 -0.000000975 -0.000001952 0.000000097 11 6 0.000000652 0.000001616 -0.000000023 12 6 -0.000000160 0.000001994 -0.000000043 13 6 0.000000256 0.000001758 -0.000000048 14 6 0.000000090 0.000000406 -0.000000024 15 6 -0.000000013 0.000000559 0.000000081 16 6 -0.000000010 -0.000000464 0.000000010 17 6 -0.000000534 -0.000001009 0.000000066 18 6 -0.000001248 -0.000000937 0.000000109 19 6 -0.000001483 -0.000000078 0.000000101 20 6 -0.000001196 0.000000335 0.000000111 21 6 0.000000052 0.000000627 -0.000000101 22 6 0.000000413 0.000000069 0.000000066 23 6 0.000001356 -0.000000729 -0.000000080 24 6 0.000000401 -0.000000572 -0.000000051 25 6 0.000000217 -0.000000834 -0.000000011 26 6 0.000000681 -0.000001223 -0.000000075 27 6 0.000000355 -0.000001441 0.000000008 28 6 -0.000000423 -0.000001466 0.000000046 29 6 -0.000000834 -0.000001095 0.000000126 30 6 -0.000000553 -0.000000862 0.000000052 31 6 -0.000000656 -0.000001712 0.000000142 32 1 0.000000964 0.000001469 -0.000000132 33 1 -0.000000752 0.000002368 0.000000035 34 1 0.000000570 -0.000000639 -0.000000028 35 1 -0.000001659 -0.000001340 0.000000171 36 1 -0.000000409 0.000000891 0.000000071 37 1 0.000001632 -0.000001042 -0.000000136 38 1 0.000001240 -0.000001289 -0.000000118 39 1 0.000000707 -0.000001769 -0.000000052 40 1 -0.000001451 -0.000001024 0.000000157 41 1 -0.000000908 -0.000000532 0.000000090 42 1 -0.000000322 0.000001941 0.000000011 43 1 0.000000678 0.000002027 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000884 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 0.000000048 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -1.18D-11 DEPred=-2.08D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00206 0.00273 0.00974 0.01067 Eigenvalues --- 0.01202 0.01477 0.01541 0.01587 0.01803 Eigenvalues --- 0.01839 0.01892 0.01991 0.02038 0.02097 Eigenvalues --- 0.02112 0.02152 0.02158 0.02178 0.02189 Eigenvalues --- 0.02206 0.02212 0.02233 0.02261 0.02384 Eigenvalues --- 0.02440 0.02467 0.02522 0.02582 0.02654 Eigenvalues --- 0.02816 0.03346 0.04566 0.05181 0.05414 Eigenvalues --- 0.05682 0.05916 0.06647 0.06853 0.07396 Eigenvalues --- 0.07798 0.08174 0.09097 0.09840 0.12172 Eigenvalues --- 0.13014 0.15108 0.15816 0.15918 0.15963 Eigenvalues --- 0.15997 0.15999 0.16004 0.16015 0.16107 Eigenvalues --- 0.16646 0.17613 0.18069 0.20397 0.21096 Eigenvalues --- 0.21973 0.22186 0.22756 0.22967 0.23832 Eigenvalues --- 0.23990 0.24201 0.24467 0.24611 0.24971 Eigenvalues --- 0.25009 0.25018 0.25882 0.26015 0.27109 Eigenvalues --- 0.28953 0.30057 0.30573 0.31304 0.31935 Eigenvalues --- 0.32554 0.33266 0.34363 0.34809 0.34993 Eigenvalues --- 0.35057 0.35159 0.35264 0.35372 0.35404 Eigenvalues --- 0.35437 0.35491 0.35617 0.35730 0.35795 Eigenvalues --- 0.35956 0.36039 0.36317 0.39944 0.40636 Eigenvalues --- 0.42061 0.42559 0.43768 0.45812 0.46418 Eigenvalues --- 0.46679 0.47840 0.48219 0.48834 0.49638 Eigenvalues --- 0.50556 0.51231 0.52010 0.52497 0.53674 Eigenvalues --- 0.55233 0.56716 0.57267 0.57991 0.60957 Eigenvalues --- 0.64387 0.66086 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.01820686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61583579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00395 0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11391 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 0.00000 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D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.909530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728655 5.240379 7.314405 2 9 0 -1.080630 8.017133 3.887034 3 9 0 3.943636 9.708286 4.068825 4 8 0 3.113786 5.632457 4.849640 5 1 0 3.281571 5.418364 3.910205 6 7 0 5.204489 7.488154 0.927150 7 7 0 4.347980 6.049865 2.433568 8 7 0 4.956664 7.084275 3.061642 9 7 0 2.067648 7.504423 8.474066 10 7 0 -0.542262 9.411722 15.372966 11 6 0 4.520719 6.341033 1.156771 12 6 0 5.456273 7.929035 2.149064 13 6 0 4.961090 7.153267 4.512936 14 6 0 3.563062 6.915937 5.054267 15 6 0 2.450681 8.030461 4.956288 16 6 0 1.092905 7.559644 4.618232 17 6 0 0.153884 8.435565 4.211384 18 6 0 0.396633 9.854077 4.352625 19 6 0 1.686403 10.264983 4.332930 20 6 0 2.694099 9.394446 4.473630 21 6 0 3.120429 7.537258 6.307381 22 6 0 2.339129 6.871196 7.369673 23 6 0 1.068080 5.464911 8.880170 24 6 0 1.346617 6.719935 9.346407 25 6 0 0.942621 7.281764 10.650062 26 6 0 0.409679 6.470464 11.659768 27 6 0 0.024048 7.013106 12.874844 28 6 0 0.173755 8.386759 13.098838 29 6 0 0.711716 9.207177 12.101234 30 6 0 1.091737 8.653230 10.888887 31 6 0 -0.222135 8.953567 14.356538 32 1 0 4.140497 5.702668 0.372650 33 1 0 5.982686 8.833399 2.414476 34 1 0 0.856268 6.508244 4.715155 35 1 0 -0.442556 10.492154 4.624860 36 1 0 3.766621 8.309344 6.712135 37 1 0 0.510251 4.672835 9.357724 38 1 0 0.302071 5.402368 11.507449 39 1 0 -0.386290 6.377706 13.651226 40 1 0 0.828322 10.270518 12.276908 41 1 0 1.508703 9.282382 10.111801 42 1 0 5.361612 8.118892 4.807339 43 1 0 5.603851 6.362615 4.907846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229657 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854361 4.920002 4.232105 0.000000 5 H 3.745905 5.077690 4.343607 0.978021 0.000000 6 N 7.611237 6.967313 4.048315 4.816698 4.108559 7 N 5.598098 5.954201 4.027605 2.744972 1.927817 8 N 5.648538 6.164447 2.987654 2.949731 2.510230 9 N 2.566247 5.587073 5.270910 4.211309 5.162759 10 N 9.354014 11.582804 12.165313 11.763924 12.726488 11 C 6.850075 6.452810 4.489039 4.014826 3.157247 12 C 6.914098 6.764569 3.023126 4.249074 3.759576 13 C 4.685724 6.135177 2.785780 2.416354 2.488767 14 C 3.358685 4.913139 2.985490 1.375152 1.905476 15 C 3.723787 3.689666 2.414871 2.490283 2.933892 16 C 3.612826 2.338419 3.611811 2.802064 3.142712 17 C 4.724178 1.343247 4.000295 4.126234 4.356219 18 C 5.642041 2.402798 3.561324 5.045000 5.309817 19 C 5.842741 3.592788 2.339821 4.874906 5.119861 20 C 5.124291 4.060746 1.350446 3.803956 4.058546 21 C 2.868237 4.872089 3.225239 2.398608 3.203456 22 C 1.742210 5.013651 4.638871 2.912925 3.868699 23 C 1.714175 6.005181 7.030228 4.523070 5.440796 24 C 2.542453 6.113837 6.597547 4.952414 5.915270 25 C 3.988948 7.097384 7.629337 6.409295 7.373508 26 C 4.704783 8.064031 8.977459 7.375113 8.331291 27 C 6.080027 9.110933 10.008653 8.709567 9.670543 28 C 6.765877 9.304162 9.874188 9.180372 10.144006 29 C 6.299475 8.491277 8.672717 8.434108 9.383614 30 C 4.982985 7.358650 7.467243 7.048848 7.997608 31 C 8.196645 10.546300 11.124761 10.608452 11.571495 32 H 7.363332 6.705804 5.453938 4.593747 3.651422 33 H 7.417268 7.261208 2.767674 4.940308 4.603878 34 H 3.020702 2.591159 4.493312 2.425176 2.778108 35 H 6.287205 2.660310 4.490245 6.026172 6.334288 36 H 3.732905 5.618044 2.995907 3.325779 4.055102 37 H 2.445765 6.606336 8.069470 5.293589 6.157230 38 H 4.432042 8.174324 9.334616 7.230843 8.160624 39 H 6.776563 9.925184 11.030115 9.501254 10.452800 40 H 7.123154 8.894482 8.797381 9.049821 9.978153 41 H 4.920527 6.859535 6.529002 6.602165 7.518876 42 H 5.269686 6.508440 2.254381 3.352144 3.524807 43 H 4.697668 6.961449 3.828026 2.595561 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618403 6.149574 0.000000 10 N 15.665467 14.235328 13.682978 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804732 15.400101 12 C 1.323194 2.200122 1.340159 7.188096 14.596314 13 C 3.609606 2.432524 1.452940 4.917912 12.382558 14 C 4.478260 2.869537 2.437421 3.778571 11.382362 15 C 4.910347 3.726476 3.280991 3.577455 10.925784 16 C 5.525786 4.200916 4.192562 3.977515 11.034866 17 C 6.098556 5.142240 5.120018 4.764449 11.225792 18 C 6.359791 5.811020 5.489291 5.029855 11.069107 19 C 5.629124 5.334678 4.735787 4.991497 11.295016 20 C 4.744841 4.252457 3.528427 4.468570 11.369691 21 C 5.769974 4.327314 3.756564 2.409138 9.955589 22 C 7.077925 5.392142 5.045396 1.301677 8.877465 23 C 9.189881 7.256624 7.183224 2.307308 7.767040 24 C 9.292858 7.566010 7.256958 1.377057 6.865348 25 C 10.617962 8.979132 8.586947 2.459720 5.389566 26 C 11.798939 10.040412 9.745748 3.737196 4.831670 27 C 13.031117 11.342154 10.983382 4.876940 3.509228 28 C 13.200976 11.689021 11.194552 5.074827 2.595166 29 C 12.165533 10.800685 10.209825 4.230162 3.509776 30 C 10.840126 9.427250 8.869331 2.846668 4.832414 31 C 14.558301 13.094833 12.565384 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554295 16.146046 33 H 2.151142 3.228109 2.128609 7.335688 14.520050 34 H 5.849464 4.196166 4.458606 4.072987 11.134406 35 H 7.388246 6.890930 6.573344 5.481245 10.802734 36 H 6.017297 4.873331 4.030272 2.576588 9.736103 37 H 10.051689 8.035440 8.076278 3.350258 7.729681 38 H 11.845966 9.956101 9.789060 4.091126 5.632943 39 H 13.942453 12.180174 11.882158 5.839032 3.491987 40 H 12.478356 11.273563 10.588506 4.863005 3.493080 41 H 10.061605 8.801473 8.150144 2.481075 5.648277 42 H 3.934257 3.308037 2.069268 4.967157 12.172083 43 H 4.155992 2.792324 2.085213 5.150376 12.513612 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054393 3.612592 1.517843 0.000000 15 C 4.644950 4.113925 2.695957 1.577706 0.000000 16 C 5.021617 5.027148 3.890897 2.589625 1.476315 17 C 5.725991 5.711835 4.984421 3.826515 2.448319 18 C 6.289916 5.844778 5.306067 4.376213 2.812312 19 C 5.789535 4.943465 4.520924 3.906185 2.442495 20 C 4.864301 3.896234 3.188052 2.689841 1.467197 21 C 5.469968 4.785526 2.599137 1.467057 1.586588 22 C 6.606100 6.171739 3.887825 2.619373 2.679695 23 C 8.505246 8.404519 6.089237 4.792489 4.887789 24 C 8.791395 8.375735 6.051002 4.834615 4.712704 25 C 10.188736 9.646708 7.336819 6.189786 5.937495 26 C 11.279643 10.865037 8.500516 7.333138 7.178852 27 C 12.569207 12.057792 9.711618 8.584607 8.344284 28 C 12.872221 12.166021 9.907461 8.852448 8.462415 29 C 11.937528 11.099107 8.936330 7.939754 7.447074 30 C 10.574415 9.795823 7.607531 6.570268 6.118030 31 C 14.267230 13.502460 11.269578 10.247531 9.816352 32 H 1.080243 3.137454 4.463136 4.870626 5.411454 33 H 3.151358 1.079550 2.875767 4.061987 4.424994 34 H 5.110603 5.455595 4.160110 2.758250 2.217531 35 H 7.341222 6.891685 6.352958 5.386900 3.813213 36 H 5.941799 4.880694 2.756763 2.175211 2.211893 37 H 9.280214 9.329027 7.030965 5.733314 5.866136 38 H 11.216712 10.978580 8.584598 7.387050 7.378421 39 H 13.423542 12.993918 10.616228 9.476010 9.294189 40 H 12.358482 11.378651 9.331467 8.420127 7.825687 41 H 9.895269 8.989997 6.913711 5.949715 5.388316 42 H 4.146628 2.666727 1.086057 2.177810 2.916080 43 H 3.904383 3.175898 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741730 4.075265 3.659968 2.644532 22 C 3.097977 4.146967 4.666203 4.600614 3.857442 23 C 4.748962 5.608753 6.341474 6.640814 6.123952 24 C 4.808858 5.543867 5.971865 6.149615 5.719499 25 C 6.040097 6.588622 6.824413 7.025593 6.758655 26 C 7.157956 7.707495 8.052537 8.349308 8.087572 27 C 8.343428 8.780420 8.991004 9.289909 9.131284 28 C 8.570276 8.887610 8.871243 9.091588 9.042223 29 C 7.671701 7.947094 7.781948 7.900349 7.883227 30 C 6.365300 6.746554 6.681910 6.777310 6.653757 31 C 9.925067 10.165327 10.063403 10.287616 10.313616 32 H 5.546273 6.172332 6.862282 6.520821 5.704325 33 H 5.512617 6.112452 6.000183 4.918124 3.920419 34 H 1.082050 2.112273 3.396659 3.866304 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395629 4.394350 3.716510 2.708995 37 H 5.579958 6.385135 7.204803 7.609467 7.135627 38 H 7.262270 7.902835 8.427227 8.776965 8.434044 39 H 9.229300 9.676631 9.958017 10.307163 10.139911 40 H 8.128601 8.299071 7.946951 7.990188 8.070921 41 H 5.772349 6.112901 5.893356 5.864506 5.762526 42 H 4.309335 5.251273 5.279076 4.282281 2.975571 43 H 4.676043 5.872335 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721047 3.028331 2.508332 1.400622 27 C 7.279689 5.973830 4.409572 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493016 5.522043 4.950434 3.765441 2.422072 30 C 5.133340 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620119 5.705393 4.229604 32 H 6.295021 7.319065 9.048435 9.453513 10.878656 33 H 5.002720 6.455983 8.792341 8.602995 9.779299 34 H 2.953045 3.062201 4.298925 4.661947 5.985725 35 H 4.925154 5.327580 6.757430 6.302680 6.966231 36 H 1.085130 2.130343 4.480324 3.914336 4.953602 37 H 4.931788 3.482805 1.080099 2.211392 2.943398 38 H 6.288211 4.840274 2.737384 2.738095 2.162764 39 H 8.220322 6.865082 5.070637 4.653123 3.404455 40 H 6.954115 6.157831 5.889751 4.632829 3.404753 41 H 4.485168 3.744689 4.035362 2.679223 2.147707 42 H 2.758863 4.154239 6.485830 6.219356 7.373308 43 H 3.083159 4.120395 6.095773 6.160563 7.452848 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912495 13.227519 13.597619 12.712113 11.339841 33 H 11.050669 12.175308 12.169583 11.034316 9.786188 34 H 6.959060 8.217542 8.618630 7.865068 6.539983 35 H 8.148020 8.965697 8.753333 7.673310 6.706245 36 H 6.255367 7.325713 7.328347 6.259469 4.971773 37 H 2.922497 4.252457 5.282272 5.303554 4.304199 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736374 9.784404 8.718188 7.450005 43 H 8.519360 9.748353 10.033716 9.152560 7.834471 31 32 33 34 35 31 C 0.000000 32 H 15.005000 0.000000 33 H 13.458346 4.167036 0.000000 34 H 10.004940 5.503859 6.081088 0.000000 35 H 9.855019 7.875585 6.994354 4.191257 0.000000 36 H 8.646508 6.864664 4.863686 3.962581 5.180593 37 H 6.621873 9.745296 9.770697 5.004188 7.561237 38 H 4.582916 11.781657 11.257154 6.904009 8.592463 39 H 2.675719 14.045215 13.147579 9.022990 9.920037 40 H 2.676319 13.173728 11.220531 8.446040 7.760031 41 H 4.595836 10.704754 8.914422 6.102893 5.947897 42 H 11.093337 5.195741 2.573334 4.785479 6.273279 43 H 11.398813 4.810918 3.530607 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591560 2.279665 0.000000 39 H 8.314378 4.705798 2.453754 0.000000 40 H 6.591396 6.321143 4.956601 4.303257 0.000000 41 H 4.195561 4.776343 4.296313 4.955367 2.475281 42 H 2.491689 7.491128 8.824394 10.690390 8.998592 43 H 3.228099 6.971479 8.519724 10.598524 9.611475 41 42 43 41 H 0.000000 42 H 6.658524 0.000000 43 H 7.237156 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259072 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206335285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864841542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000042 -0.000031 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1679 203. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001074 -0.000000409 -0.000000173 2 9 -0.000000207 -0.000001662 0.000000059 3 9 -0.000001083 0.000001189 0.000000062 4 8 0.000001244 0.000000821 -0.000000223 5 1 0.000001214 0.000000738 -0.000000036 6 7 0.000000126 0.000002140 -0.000000099 7 7 0.000000921 0.000001392 -0.000000239 8 7 0.000000270 0.000001906 -0.000000086 9 7 0.000000005 -0.000000074 -0.000000036 10 7 -0.000000979 -0.000001878 0.000000186 11 6 0.000000378 0.000001444 0.000000155 12 6 -0.000000244 0.000002120 0.000000010 13 6 0.000000241 0.000001841 -0.000000059 14 6 -0.000000157 0.000000061 -0.000000132 15 6 0.000000090 0.000000740 0.000000091 16 6 -0.000000155 -0.000000395 0.000000107 17 6 -0.000000557 -0.000001258 0.000000006 18 6 -0.000001209 -0.000000545 0.000000177 19 6 -0.000001639 -0.000000210 0.000000038 20 6 -0.000001261 0.000000309 0.000000157 21 6 0.000000339 0.000000666 -0.000000084 22 6 0.000000433 0.000000100 0.000000057 23 6 0.000001425 -0.000000751 -0.000000202 24 6 0.000000431 -0.000000540 0.000000033 25 6 0.000000203 -0.000000805 -0.000000022 26 6 0.000000674 -0.000001259 -0.000000169 27 6 0.000000330 -0.000001365 0.000000178 28 6 -0.000000401 -0.000001489 -0.000000025 29 6 -0.000000882 -0.000000977 0.000000171 30 6 -0.000000532 -0.000000973 0.000000042 31 6 -0.000000650 -0.000001850 0.000000061 32 1 0.000001054 0.000001425 -0.000000097 33 1 -0.000000723 0.000002390 0.000000107 34 1 0.000000613 -0.000000602 -0.000000104 35 1 -0.000001612 -0.000001379 0.000000187 36 1 -0.000000435 0.000000892 0.000000092 37 1 0.000001661 -0.000001028 -0.000000146 38 1 0.000001263 -0.000001246 -0.000000073 39 1 0.000000737 -0.000001764 -0.000000066 40 1 -0.000001446 -0.000001065 0.000000149 41 1 -0.000000923 -0.000000525 0.000000066 42 1 -0.000000369 0.000001848 -0.000000031 43 1 0.000000741 0.000002025 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000892 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 0.000000066 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= -3.55D-11 DEPred=-1.91D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00197 0.00293 0.00952 0.01079 Eigenvalues --- 0.01192 0.01474 0.01539 0.01579 0.01803 Eigenvalues --- 0.01839 0.01893 0.01987 0.02037 0.02097 Eigenvalues --- 0.02111 0.02152 0.02158 0.02184 0.02191 Eigenvalues --- 0.02206 0.02212 0.02233 0.02256 0.02378 Eigenvalues --- 0.02447 0.02469 0.02526 0.02587 0.02659 Eigenvalues --- 0.02827 0.03346 0.04474 0.05178 0.05509 Eigenvalues --- 0.05665 0.05965 0.06643 0.06831 0.07420 Eigenvalues --- 0.07837 0.08200 0.09087 0.09928 0.12253 Eigenvalues --- 0.12994 0.14993 0.15822 0.15924 0.15962 Eigenvalues --- 0.15997 0.15999 0.16004 0.16015 0.16108 Eigenvalues --- 0.16652 0.17610 0.18083 0.20454 0.21098 Eigenvalues --- 0.21994 0.22296 0.22712 0.22948 0.23845 Eigenvalues --- 0.24008 0.24208 0.24472 0.24633 0.24968 Eigenvalues --- 0.25011 0.25018 0.25905 0.26094 0.27129 Eigenvalues --- 0.28981 0.30000 0.30565 0.31340 0.32022 Eigenvalues --- 0.32571 0.33258 0.34345 0.34822 0.34995 Eigenvalues --- 0.35065 0.35167 0.35267 0.35375 0.35406 Eigenvalues --- 0.35438 0.35497 0.35613 0.35739 0.35807 Eigenvalues --- 0.35956 0.36058 0.36316 0.40018 0.40608 Eigenvalues --- 0.42053 0.42561 0.43744 0.45812 0.46408 Eigenvalues --- 0.46667 0.47834 0.48232 0.48760 0.49625 Eigenvalues --- 0.50525 0.51235 0.52071 0.52550 0.53695 Eigenvalues --- 0.55370 0.56718 0.57309 0.58020 0.61214 Eigenvalues --- 0.64398 0.66051 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.17100835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55396791D-03 Skip linear search -- no minimum in search direction. 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 -0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 -0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96278 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97554 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11391 A25 2.11334 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00702 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.642604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728636 5.240385 7.314398 2 9 0 -1.080630 8.017128 3.887018 3 9 0 3.943632 9.708290 4.068827 4 8 0 3.113786 5.632457 4.849640 5 1 0 3.281581 5.418360 3.910207 6 7 0 5.204487 7.488156 0.927155 7 7 0 4.348003 6.049854 2.433575 8 7 0 4.956668 7.084276 3.061648 9 7 0 2.067643 7.504424 8.474064 10 7 0 -0.542237 9.411719 15.372977 11 6 0 4.520738 6.341023 1.156778 12 6 0 5.456263 7.929043 2.149068 13 6 0 4.961089 7.153272 4.512941 14 6 0 3.563059 6.915938 5.054267 15 6 0 2.450677 8.030462 4.956285 16 6 0 1.092903 7.559642 4.618224 17 6 0 0.153882 8.435562 4.211373 18 6 0 0.396627 9.854074 4.352615 19 6 0 1.686397 10.264982 4.332925 20 6 0 2.694094 9.394447 4.473627 21 6 0 3.120422 7.537259 6.307380 22 6 0 2.339120 6.871198 7.369670 23 6 0 1.068064 5.464915 8.880165 24 6 0 1.346609 6.719937 9.346405 25 6 0 0.942619 7.281764 10.650062 26 6 0 0.409672 6.470465 11.659766 27 6 0 0.024048 7.013106 12.874845 28 6 0 0.173766 8.386757 13.098844 29 6 0 0.711731 9.207174 12.101242 30 6 0 1.091745 8.653229 10.888891 31 6 0 -0.222116 8.953564 14.356547 32 1 0 4.140528 5.702649 0.372658 33 1 0 5.982660 8.833417 2.414479 34 1 0 0.856268 6.508242 4.715144 35 1 0 -0.442563 10.492150 4.624848 36 1 0 3.766612 8.309346 6.712135 37 1 0 0.510233 4.672841 9.357717 38 1 0 0.302055 5.402370 11.507444 39 1 0 -0.386293 6.377707 13.651226 40 1 0 0.828346 10.270514 12.276918 41 1 0 1.508714 9.282380 10.111807 42 1 0 5.361606 8.118898 4.807343 43 1 0 5.603851 6.362623 4.907855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229648 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854364 4.920002 4.232107 0.000000 5 H 3.745908 5.077698 4.343613 0.978021 0.000000 6 N 7.611234 6.967302 4.048315 4.816693 4.108554 7 N 5.598103 5.954218 4.027620 2.744973 1.927818 8 N 5.648541 6.164448 2.987658 2.949730 2.510229 9 N 2.566248 5.587082 5.270909 4.211310 5.162761 10 N 9.354014 11.582832 12.165310 11.763926 12.726491 11 C 6.850075 6.452818 4.489050 4.014824 3.157244 12 C 6.914096 6.764555 3.023119 4.249069 3.759572 13 C 4.685728 6.135177 2.785781 2.416355 2.488765 14 C 3.358687 4.913139 2.985491 1.375152 1.905477 15 C 3.723784 3.689667 2.414871 2.490283 2.933897 16 C 3.612820 2.338419 3.611811 2.802064 3.142720 17 C 4.724169 1.343247 4.000295 4.126235 4.356227 18 C 5.642033 2.402799 3.561324 5.045001 5.309825 19 C 5.842734 3.592787 2.339821 4.874907 5.119868 20 C 5.124287 4.060746 1.350447 3.803957 4.058552 21 C 2.868237 4.872090 3.225239 2.398608 3.203458 22 C 1.742210 5.013652 4.638870 2.912926 3.868702 23 C 1.714175 6.005180 7.030227 4.523072 5.440800 24 C 2.542454 6.113845 6.597546 4.952416 5.915274 25 C 3.988949 7.097398 7.629336 6.409297 7.373511 26 C 4.704784 8.064043 8.977458 7.375115 8.331294 27 C 6.080027 9.110950 10.008652 8.709569 9.670546 28 C 6.765877 9.304186 9.874186 9.180373 10.144010 29 C 6.299475 8.491304 8.672715 8.434109 9.383618 30 C 4.982985 7.358673 7.467241 7.048849 7.997611 31 C 8.196645 10.546326 11.124758 10.608453 11.571498 32 H 7.363333 6.705821 5.453952 4.593745 3.651420 33 H 7.417264 7.261182 2.767653 4.940302 4.603872 34 H 3.020697 2.591159 4.493312 2.425176 2.778113 35 H 6.287195 2.660311 4.490245 6.026173 6.334296 36 H 3.732907 5.618046 2.995907 3.325779 4.055102 37 H 2.445764 6.606334 8.069469 5.293592 6.157234 38 H 4.432043 8.174330 9.334616 7.230846 8.160627 39 H 6.776564 9.925199 11.030114 9.501256 10.452803 40 H 7.123154 8.894513 8.797378 9.049822 9.978156 41 H 4.920527 6.859560 6.528999 6.602166 7.518879 42 H 5.269690 6.508437 2.254378 3.352144 3.524806 43 H 4.697676 6.961450 3.828026 2.595564 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149573 0.000000 10 N 15.665462 14.235332 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400104 12 C 1.323194 2.200122 1.340159 7.188089 14.596304 13 C 3.609606 2.432523 1.452940 4.917910 12.382550 14 C 4.478256 2.869541 2.437421 3.778571 11.382361 15 C 4.910341 3.726488 3.280992 3.577458 10.925789 16 C 5.525778 4.200931 4.192563 3.977521 11.034880 17 C 6.098547 5.142258 5.120019 4.764456 11.225812 18 C 6.359785 5.811039 5.489294 5.029860 11.069124 19 C 5.629120 5.334696 4.735790 4.991499 11.295026 20 C 4.744837 4.252473 3.528430 4.468571 11.369694 21 C 5.769970 4.327319 3.756564 2.409138 9.955587 22 C 7.077921 5.392147 5.045396 1.301677 8.877465 23 C 9.189878 7.256629 7.183225 2.307308 7.767041 24 C 9.292854 7.566015 7.256958 1.377057 6.865348 25 C 10.617958 8.979137 8.586945 2.459720 5.389566 26 C 11.798936 10.040417 9.745747 3.737196 4.831670 27 C 13.031113 11.342158 10.983381 4.876940 3.509228 28 C 13.200971 11.689026 11.194549 5.074827 2.595166 29 C 12.165529 10.800691 10.209821 4.230162 3.509775 30 C 10.840121 9.427255 8.869328 2.846668 4.832414 31 C 14.558297 13.094838 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146054 33 H 2.151142 3.228110 2.128609 7.335677 14.520033 34 H 5.849453 4.196176 4.458604 4.072996 11.134424 35 H 7.388240 6.890950 6.573347 5.481250 10.802756 36 H 6.017294 4.873335 4.030271 2.576586 9.736097 37 H 10.051686 8.035445 8.076280 3.350258 7.729683 38 H 11.845963 9.956105 9.789061 4.091127 5.632943 39 H 13.942449 12.180178 11.882157 5.839032 3.491987 40 H 12.478351 11.273569 10.588501 4.863004 3.493080 41 H 10.061601 8.801479 8.150141 2.481074 5.648277 42 H 3.934257 3.308037 2.069268 4.967153 12.172072 43 H 4.155994 2.792318 2.085213 5.150372 12.513599 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612587 1.517843 0.000000 15 C 4.644955 4.113915 2.695957 1.577706 0.000000 16 C 5.021622 5.027136 3.890897 2.589625 1.476315 17 C 5.726000 5.711822 4.984421 3.826515 2.448319 18 C 6.289928 5.844765 5.306067 4.376214 2.812313 19 C 5.789546 4.943453 4.520924 3.906186 2.442495 20 C 4.864310 3.896224 3.188052 2.689842 1.467196 21 C 5.469969 4.785520 2.599137 1.467057 1.586589 22 C 6.606101 6.171734 3.887825 2.619373 2.679695 23 C 8.505247 8.404515 6.089239 4.792490 4.887789 24 C 8.791397 8.375730 6.051001 4.834616 4.712706 25 C 10.188738 9.646702 7.336816 6.189786 5.937498 26 C 11.279645 10.865032 8.500513 7.333138 7.178855 27 C 12.569209 12.057786 9.711614 8.584607 8.344288 28 C 12.872223 12.166013 9.907455 8.852447 8.462419 29 C 11.937531 11.099097 8.936322 7.939753 7.447080 30 C 10.574418 9.795814 7.607524 6.570267 6.118035 31 C 14.267233 13.502451 11.269571 10.247530 9.816357 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061979 4.424976 34 H 5.110604 5.455582 4.160109 2.758250 2.217531 35 H 7.341234 6.891673 6.352959 5.386901 3.813213 36 H 5.941801 4.880690 2.756762 2.175211 2.211893 37 H 9.280215 9.329024 7.030967 5.733315 5.866135 38 H 11.216713 10.978576 8.584598 7.387051 7.378423 39 H 13.423544 12.993912 10.616225 9.476010 9.294192 40 H 12.358486 11.378640 9.331457 8.420125 7.825693 41 H 9.895272 8.989988 6.913703 5.949713 5.388321 42 H 4.146628 2.666727 1.086057 2.177809 2.916078 43 H 3.904380 3.175903 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741731 4.075266 3.659968 2.644532 22 C 3.097978 4.146967 4.666203 4.600613 3.857441 23 C 4.748962 5.608751 6.341471 6.640811 6.123950 24 C 4.808863 5.543872 5.971869 6.149616 5.719500 25 C 6.040105 6.588632 6.824421 7.025597 6.758657 26 C 7.157963 7.707503 8.052543 8.349311 8.087574 27 C 8.343437 8.780432 8.991013 9.289914 9.131286 28 C 8.570288 8.887627 8.871257 9.091596 9.042226 29 C 7.671715 7.947113 7.781965 7.900359 7.883231 30 C 6.365312 6.746571 6.681925 6.777319 6.653761 31 C 9.925081 10.165346 10.063420 10.287626 10.313620 32 H 5.546285 6.172349 6.862302 6.520840 5.704340 33 H 5.512596 6.112427 6.000156 4.918098 3.920397 34 H 1.082050 2.112273 3.396659 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395630 4.394351 3.716510 2.708995 37 H 5.579957 6.385132 7.204799 7.609463 7.135624 38 H 7.262274 7.902839 8.427229 8.776965 8.434044 39 H 9.229308 9.676641 9.958025 10.307167 10.139912 40 H 8.128617 8.299094 7.946973 7.990201 8.070927 41 H 5.772363 6.112920 5.893375 5.864517 5.762530 42 H 4.309333 5.251270 5.279074 4.282278 2.975569 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721047 3.028332 2.508332 1.400622 27 C 7.279689 5.973831 4.409573 3.779551 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829925 7.727395 6.620120 5.705393 4.229604 32 H 6.295025 7.319068 9.048438 9.453517 10.878661 33 H 5.002710 6.455974 8.792334 8.602985 9.779288 34 H 2.953046 3.062204 4.298929 4.661955 5.985737 35 H 4.925155 5.327579 6.757425 6.302684 6.966240 36 H 1.085130 2.130342 4.480324 3.914334 4.953598 37 H 4.931788 3.482805 1.080099 2.211392 2.943398 38 H 6.288212 4.840275 2.737385 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954112 6.157830 5.889751 4.632829 3.404753 41 H 4.485166 3.744688 4.035362 2.679222 2.147707 42 H 2.758862 4.154238 6.485830 6.219354 7.373303 43 H 3.083158 4.120395 6.095776 6.160560 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597627 12.712121 11.339849 33 H 11.050659 12.175296 12.169569 11.034299 9.786173 34 H 6.959070 8.217554 8.618645 7.865085 6.539998 35 H 8.148026 8.965708 8.753350 7.673331 6.706263 36 H 6.255365 7.325710 7.328341 6.259462 4.971767 37 H 2.922498 4.252459 5.282273 5.303555 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613633 9.736369 9.784396 8.718178 7.449996 43 H 8.519356 9.748347 10.033705 9.152547 7.834460 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458331 4.167036 0.000000 34 H 10.004957 5.503865 6.081069 0.000000 35 H 9.855039 7.875605 6.994327 4.191257 0.000000 36 H 8.646503 6.864667 4.863678 3.962582 5.180594 37 H 6.621874 9.745298 9.770690 5.004190 7.561231 38 H 4.582916 11.781660 11.257147 6.904016 8.592464 39 H 2.675719 14.045219 13.147568 9.023002 9.920045 40 H 2.676319 13.173737 11.220512 8.446058 7.760058 41 H 4.595836 10.704763 8.914405 6.102909 5.947919 42 H 11.093327 5.195741 2.573333 4.785476 6.273277 43 H 11.398800 4.810914 3.530615 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591559 2.279666 0.000000 39 H 8.314375 4.705799 2.453753 0.000000 40 H 6.591388 6.321144 4.956601 4.303257 0.000000 41 H 4.195554 4.776344 4.296313 4.955367 2.475281 42 H 2.491687 7.491130 8.824394 10.690386 8.998580 43 H 3.228096 6.971483 8.519724 10.598518 9.611459 41 42 43 41 H 0.000000 42 H 6.658513 0.000000 43 H 7.237143 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9203217164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861723487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000013 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000000350 -0.000000133 2 9 -0.000000213 -0.000001650 0.000000079 3 9 -0.000001082 0.000001219 0.000000024 4 8 0.000001195 0.000000818 -0.000000156 5 1 0.000001230 0.000000816 -0.000000064 6 7 0.000000169 0.000002064 -0.000000057 7 7 0.000000693 0.000001576 -0.000000143 8 7 0.000000262 0.000001788 -0.000000112 9 7 0.000000055 -0.000000176 -0.000000041 10 7 -0.000000958 -0.000001990 0.000000024 11 6 0.000000568 0.000001511 0.000000037 12 6 -0.000000190 0.000001990 0.000000001 13 6 0.000000228 0.000001789 -0.000000061 14 6 -0.000000003 0.000000233 -0.000000060 15 6 -0.000000004 0.000000612 0.000000042 16 6 -0.000000056 -0.000000428 0.000000036 17 6 -0.000000553 -0.000001102 0.000000029 18 6 -0.000001218 -0.000000805 0.000000174 19 6 -0.000001543 -0.000000105 0.000000062 20 6 -0.000001303 0.000000311 0.000000151 21 6 0.000000120 0.000000609 -0.000000069 22 6 0.000000411 0.000000126 0.000000074 23 6 0.000001378 -0.000000698 -0.000000105 24 6 0.000000396 -0.000000544 -0.000000049 25 6 0.000000211 -0.000000838 -0.000000004 26 6 0.000000740 -0.000001208 -0.000000148 27 6 0.000000356 -0.000001543 0.000000029 28 6 -0.000000379 -0.000001529 -0.000000090 29 6 -0.000000830 -0.000000986 0.000000050 30 6 -0.000000566 -0.000000947 0.000000015 31 6 -0.000000755 -0.000001583 0.000000425 32 1 0.000000949 0.000001469 -0.000000147 33 1 -0.000000716 0.000002337 0.000000053 34 1 0.000000584 -0.000000626 -0.000000053 35 1 -0.000001628 -0.000001347 0.000000180 36 1 -0.000000403 0.000000901 0.000000078 37 1 0.000001651 -0.000001048 -0.000000141 38 1 0.000001248 -0.000001276 -0.000000092 39 1 0.000000710 -0.000001767 -0.000000027 40 1 -0.000001466 -0.000001019 0.000000171 41 1 -0.000000918 -0.000000529 0.000000092 42 1 -0.000000332 0.000001911 0.000000020 43 1 0.000000708 0.000002014 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000066 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 1.96D-11 DEPred=-5.64D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00215 0.00309 0.00946 0.01081 Eigenvalues --- 0.01197 0.01473 0.01533 0.01587 0.01804 Eigenvalues --- 0.01842 0.01894 0.01986 0.02043 0.02098 Eigenvalues --- 0.02111 0.02152 0.02158 0.02172 0.02189 Eigenvalues --- 0.02206 0.02212 0.02233 0.02260 0.02376 Eigenvalues --- 0.02450 0.02465 0.02538 0.02585 0.02665 Eigenvalues --- 0.02825 0.03369 0.04458 0.05171 0.05497 Eigenvalues --- 0.05663 0.05960 0.06620 0.06875 0.07422 Eigenvalues --- 0.07749 0.08179 0.09092 0.09896 0.12211 Eigenvalues --- 0.12994 0.15051 0.15814 0.15905 0.15962 Eigenvalues --- 0.15996 0.15999 0.16005 0.16015 0.16109 Eigenvalues --- 0.16654 0.17613 0.18076 0.20472 0.21159 Eigenvalues --- 0.21986 0.22241 0.22769 0.22952 0.23838 Eigenvalues --- 0.23988 0.24205 0.24469 0.24640 0.24982 Eigenvalues --- 0.25015 0.25026 0.25913 0.26108 0.27206 Eigenvalues --- 0.28936 0.29967 0.30593 0.31326 0.31826 Eigenvalues --- 0.32593 0.33260 0.34338 0.34825 0.34993 Eigenvalues --- 0.35055 0.35165 0.35260 0.35372 0.35397 Eigenvalues --- 0.35432 0.35490 0.35617 0.35732 0.35805 Eigenvalues --- 0.35958 0.36037 0.36289 0.39979 0.40538 Eigenvalues --- 0.42048 0.42558 0.43860 0.45812 0.46410 Eigenvalues --- 0.46669 0.47834 0.48236 0.48773 0.49667 Eigenvalues --- 0.50514 0.51236 0.52113 0.52549 0.53688 Eigenvalues --- 0.55445 0.56703 0.57340 0.58014 0.61355 Eigenvalues --- 0.64401 0.66035 1.28327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.29118892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54103566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90541 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 -0.00000 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-0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000034 0.000004 NO Predicted change in Energy=-3.055467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728684 5.240366 7.314417 2 9 0 -1.080633 8.017139 3.887068 3 9 0 3.943639 9.708278 4.068818 4 8 0 3.113785 5.632451 4.849637 5 1 0 3.281554 5.418367 3.910197 6 7 0 5.204497 7.488159 0.927144 7 7 0 4.347940 6.049889 2.433552 8 7 0 4.956656 7.084277 3.061633 9 7 0 2.067656 7.504419 8.474066 10 7 0 -0.542302 9.411738 15.372944 11 6 0 4.520690 6.341059 1.156757 12 6 0 5.456295 7.929024 2.149060 13 6 0 4.961090 7.153259 4.512928 14 6 0 3.563064 6.915930 5.054265 15 6 0 2.450687 8.030458 4.956297 16 6 0 1.092907 7.559645 4.618250 17 6 0 0.153885 8.435569 4.211409 18 6 0 0.396638 9.854079 4.352647 19 6 0 1.686410 10.264981 4.332942 20 6 0 2.694105 9.394442 4.473634 21 6 0 3.120441 7.537250 6.307383 22 6 0 2.339145 6.871188 7.369677 23 6 0 1.068106 5.464899 8.880181 24 6 0 1.346631 6.719929 9.346410 25 6 0 0.942626 7.281762 10.650061 26 6 0 0.409689 6.470463 11.659771 27 6 0 0.024047 7.013110 12.874841 28 6 0 0.173737 8.386766 13.098826 29 6 0 0.711693 9.207183 12.101219 30 6 0 1.091725 8.653232 10.888876 31 6 0 -0.222165 8.953579 14.356521 32 1 0 4.140448 5.702711 0.372632 33 1 0 5.982736 8.833371 2.414478 34 1 0 0.856267 6.508246 4.715176 35 1 0 -0.442546 10.492159 4.624890 36 1 0 3.766639 8.309333 6.712135 37 1 0 0.510285 4.672822 9.357738 38 1 0 0.302092 5.402365 11.507458 39 1 0 -0.386287 6.377711 13.651226 40 1 0 0.828287 10.270527 12.276885 41 1 0 1.508687 9.282382 10.111788 42 1 0 5.361617 8.118880 4.807334 43 1 0 5.603850 6.362601 4.907829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229670 0.000000 3 F 5.949973 5.304365 0.000000 4 O 2.854361 4.920001 4.232103 0.000000 5 H 3.745905 5.077679 4.343599 0.978021 0.000000 6 N 7.611249 6.967340 4.048309 4.816709 4.108571 7 N 5.598095 5.954174 4.027575 2.744970 1.927817 8 N 5.648538 6.164449 2.987642 2.949734 2.510236 9 N 2.566247 5.587052 5.270913 4.211310 5.162757 10 N 9.354014 11.582747 12.165314 11.763926 12.726486 11 C 6.850080 6.452803 4.489014 4.014831 3.157254 12 C 6.914107 6.764603 3.023134 4.249084 3.759588 13 C 4.685718 6.135178 2.785779 2.416354 2.488770 14 C 3.358683 4.913139 2.985490 1.375152 1.905475 15 C 3.723793 3.689667 2.414872 2.490283 2.933885 16 C 3.612836 2.338419 3.611810 2.802064 3.142703 17 C 4.724190 1.343247 4.000294 4.126234 4.356207 18 C 5.642055 2.402799 3.561324 5.045000 5.309806 19 C 5.842751 3.592787 2.339821 4.874905 5.119850 20 C 5.124298 4.060747 1.350446 3.803956 4.058538 21 C 2.868237 4.872088 3.225243 2.398609 3.203455 22 C 1.742210 5.013646 4.638874 2.912926 3.868698 23 C 1.714175 6.005180 7.030232 4.523070 5.440795 24 C 2.542454 6.113819 6.597550 4.952415 5.915269 25 C 3.988948 7.097353 7.629339 6.409296 7.373506 26 C 4.704784 8.064004 8.977461 7.375115 8.331291 27 C 6.080027 9.110897 10.008655 8.709569 9.670543 28 C 6.765877 9.304114 9.874189 9.180373 10.144004 29 C 6.299475 8.491225 8.672718 8.434108 9.383610 30 C 4.982984 7.358605 7.467244 7.048848 7.997604 31 C 8.196645 10.546247 11.124762 10.608454 11.571493 32 H 7.363338 6.705783 5.453906 4.593751 3.651427 33 H 7.417280 7.261262 2.767710 4.940320 4.603891 34 H 3.020710 2.591158 4.493312 2.425177 2.778101 35 H 6.287219 2.660311 4.490245 6.026172 6.334277 36 H 3.732903 5.618044 2.995914 3.325780 4.055102 37 H 2.445764 6.606338 8.069475 5.293588 6.157229 38 H 4.432043 8.174308 9.334620 7.230846 8.160627 39 H 6.776563 9.925151 11.030117 9.501257 10.452801 40 H 7.123154 8.894422 8.797381 9.049820 9.978148 41 H 4.920527 6.859486 6.529002 6.602164 7.518870 42 H 5.269678 6.508442 2.254386 3.352143 3.524810 43 H 4.697658 6.961448 3.828027 2.595560 2.698131 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172886 6.618395 6.149575 0.000000 10 N 15.665471 14.235320 13.682981 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804729 15.400095 12 C 1.323195 2.200122 1.340159 7.188105 14.596325 13 C 3.609606 2.432525 1.452940 4.917915 12.382568 14 C 4.478267 2.869528 2.437421 3.778571 11.382364 15 C 4.910360 3.726454 3.280990 3.577448 10.925770 16 C 5.525808 4.200894 4.192564 3.977499 11.034835 17 C 6.098578 5.142211 5.120018 4.764432 11.225749 18 C 6.359808 5.810987 5.489288 5.029841 11.069065 19 C 5.629133 5.334643 4.735780 4.991489 11.294991 20 C 4.744847 4.252427 3.528420 4.468566 11.369678 21 C 5.769980 4.327304 3.756563 2.409139 9.955590 22 C 7.077933 5.392135 5.045396 1.301677 8.877466 23 C 9.189892 7.256621 7.183224 2.307308 7.767040 24 C 9.292866 7.566004 7.256959 1.377057 6.865348 25 C 10.617969 8.979125 8.586948 2.459720 5.389567 26 C 11.798948 10.040409 9.745750 3.737196 4.831670 27 C 13.031125 11.342150 10.983385 4.876940 3.509228 28 C 13.200981 11.689013 11.194554 5.074827 2.595166 29 C 12.165536 10.800674 10.209826 4.230163 3.509776 30 C 10.840129 9.427239 8.869332 2.846668 4.832415 31 C 14.558306 13.094825 12.565388 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554289 16.146033 33 H 2.151142 3.228109 2.128609 7.335705 14.520071 34 H 5.849489 4.196151 4.458611 4.072970 11.134373 35 H 7.388263 6.890898 6.573341 5.481228 10.802681 36 H 6.017299 4.873322 4.030269 2.576593 9.736112 37 H 10.051700 8.035438 8.076278 3.350258 7.729681 38 H 11.845977 9.956101 9.789063 4.091127 5.632943 39 H 13.942462 12.180172 11.882161 5.839032 3.491986 40 H 12.478357 11.273550 10.588507 4.863005 3.493081 41 H 10.061607 8.801459 8.150144 2.481075 5.648278 42 H 3.934256 3.308036 2.069268 4.967158 12.172093 43 H 4.155986 2.792337 2.085214 5.150384 12.513634 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481021 2.536713 0.000000 14 C 4.054392 3.612603 1.517843 0.000000 15 C 4.644942 4.113945 2.695957 1.577705 0.000000 16 C 5.021612 5.027176 3.890898 2.589624 1.476315 17 C 5.725981 5.711866 4.984421 3.826514 2.448320 18 C 6.289899 5.844806 5.306067 4.376213 2.812312 19 C 5.789513 4.943487 4.520923 3.906185 2.442495 20 C 4.864281 3.896253 3.188051 2.689841 1.467197 21 C 5.469965 4.785535 2.599136 1.467058 1.586588 22 C 6.606100 6.171749 3.887825 2.619373 2.679693 23 C 8.505250 8.404528 6.089235 4.792488 4.887790 24 C 8.791395 8.375745 6.051004 4.834615 4.712698 25 C 10.188733 9.646718 7.336823 6.189787 5.937486 26 C 11.279644 10.865047 8.500519 7.333138 7.178845 27 C 12.569206 12.057802 9.711624 8.584608 8.344275 28 C 12.872216 12.166031 9.907469 8.852449 8.462402 29 C 11.937519 11.099117 8.936338 7.939755 7.447059 30 C 10.574407 9.795832 7.607537 6.570268 6.118016 31 C 14.267225 13.502470 11.269588 10.247533 9.816338 32 H 1.080243 3.137455 4.463137 4.870622 5.411440 33 H 3.151358 1.079550 2.875765 4.062003 4.425029 34 H 5.110606 5.455623 4.160111 2.758250 2.217531 35 H 7.341205 6.891713 6.352958 5.386899 3.813213 36 H 5.941794 4.880699 2.756761 2.175212 2.211893 37 H 9.280218 9.329036 7.030962 5.733313 5.866137 38 H 11.216717 10.978590 8.584600 7.387051 7.378418 39 H 13.423544 12.993928 10.616234 9.476012 9.294181 40 H 12.358471 11.378661 9.331476 8.420128 7.825669 41 H 9.895258 8.990007 6.913718 5.949714 5.388299 42 H 4.146627 2.666726 1.086057 2.177809 2.916080 43 H 3.904388 3.175887 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741730 4.075266 3.659970 2.644534 22 C 3.097972 4.146963 4.666202 4.600615 3.857444 23 C 4.748960 5.608753 6.341477 6.640818 6.123955 24 C 4.808846 5.543853 5.971855 6.149610 5.719498 25 C 6.040078 6.588598 6.824393 7.025582 6.758649 26 C 7.157940 7.707475 8.052520 8.349299 8.087569 27 C 8.343408 8.780394 8.990980 9.289896 9.131278 28 C 8.570249 8.887574 8.871208 9.091567 9.042212 29 C 7.671670 7.947052 7.781908 7.900325 7.883214 30 C 6.365272 6.746517 6.681876 6.777290 6.653747 31 C 9.925038 10.165287 10.063365 10.287593 10.313605 32 H 5.546259 6.172309 6.862252 6.520787 5.704297 33 H 5.512660 6.112504 6.000236 4.918173 3.920462 34 H 1.082050 2.112272 3.396658 3.866303 3.430178 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395629 4.394352 3.716513 2.708999 37 H 5.579959 6.385138 7.204809 7.609474 7.135631 38 H 7.262261 7.902824 8.427219 8.776962 8.434043 39 H 9.229281 9.676607 9.957996 10.307151 10.139905 40 H 8.128566 8.299024 7.946904 7.990158 8.070906 41 H 5.772318 6.112860 5.893318 5.864482 5.762513 42 H 4.309336 5.251275 5.279078 4.282282 2.975573 43 H 4.676043 5.872335 6.293942 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409572 3.779551 2.421902 28 C 7.451741 6.309447 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133340 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727396 6.620120 5.705394 4.229604 32 H 6.295016 7.319062 9.048438 9.453510 10.878650 33 H 5.002736 6.455999 8.792354 8.603011 9.779316 34 H 2.953042 3.062194 4.298920 4.661931 5.985703 35 H 4.925154 5.327578 6.757434 6.302668 6.966206 36 H 1.085130 2.130343 4.480324 3.914339 4.953606 37 H 4.931788 3.482805 1.080099 2.211392 2.943398 38 H 6.288212 4.840274 2.737385 2.738095 2.162764 39 H 8.220323 6.865082 5.070637 4.653123 3.404455 40 H 6.954115 6.157831 5.889751 4.632829 3.404753 41 H 4.485168 3.744688 4.035362 2.679222 2.147706 42 H 2.758860 4.154236 6.485825 6.219356 7.373310 43 H 3.083159 4.120395 6.095771 6.160568 7.452858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912494 13.227515 13.597609 12.712098 11.339827 33 H 11.050684 12.175324 12.169602 11.034336 9.786208 34 H 6.959041 8.217519 8.618601 7.865036 6.539953 35 H 8.147999 8.965667 8.753289 7.673260 6.706203 36 H 6.255370 7.325718 7.328353 6.259477 4.971780 37 H 2.922497 4.252457 5.282271 5.303554 4.304198 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736378 9.784411 8.718196 7.450011 43 H 8.519370 9.748366 10.033733 9.152579 7.834487 31 32 33 34 35 31 C 0.000000 32 H 15.004989 0.000000 33 H 13.458366 4.167036 0.000000 34 H 10.004909 5.503855 6.081127 0.000000 35 H 9.854970 7.875554 6.994408 4.191256 0.000000 36 H 8.646516 6.864657 4.863698 3.962578 5.180594 37 H 6.621873 9.745301 9.770709 5.004185 7.561245 38 H 4.582917 11.781661 11.257167 6.903997 8.592452 39 H 2.675719 14.045214 13.147594 9.022969 9.920010 40 H 2.676320 13.173708 11.220554 8.446004 7.759971 41 H 4.595837 10.704736 8.914444 6.102861 5.947850 42 H 11.093345 5.195739 2.573334 4.785480 6.273280 43 H 11.398833 4.810927 3.530588 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591561 2.279666 0.000000 39 H 8.314382 4.705798 2.453754 0.000000 40 H 6.591406 6.321143 4.956601 4.303257 0.000000 41 H 4.195571 4.776343 4.296313 4.955367 2.475281 42 H 2.491685 7.491122 8.824393 10.690393 8.998603 43 H 3.228100 6.971474 8.519730 10.598536 9.611496 41 42 43 41 H 0.000000 42 H 6.658531 0.000000 43 H 7.237173 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259079 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211017959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8869524096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000038 -0.000020 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3193 3162. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000000365 -0.000000151 2 9 -0.000000231 -0.000001638 0.000000050 3 9 -0.000001099 0.000001129 0.000000063 4 8 0.000001138 0.000000808 -0.000000212 5 1 0.000001217 0.000000766 -0.000000042 6 7 0.000000084 0.000002177 -0.000000134 7 7 0.000000953 0.000001268 -0.000000097 8 7 0.000000376 0.000001782 -0.000000025 9 7 0.000000039 -0.000000061 0.000000014 10 7 -0.000000963 -0.000001861 0.000000225 11 6 0.000000564 0.000001615 0.000000157 12 6 -0.000000445 0.000002124 -0.000000179 13 6 0.000000177 0.000001814 -0.000000169 14 6 0.000000114 0.000000391 -0.000000053 15 6 -0.000000156 0.000000502 -0.000000106 16 6 -0.000000046 -0.000000433 0.000000100 17 6 -0.000000573 -0.000001153 0.000000062 18 6 -0.000001382 -0.000000683 0.000000106 19 6 -0.000001549 -0.000000022 0.000000081 20 6 -0.000001035 0.000000209 0.000000291 21 6 0.000000243 0.000000635 -0.000000039 22 6 0.000000368 0.000000091 0.000000018 23 6 0.000001257 -0.000000753 -0.000000224 24 6 0.000000533 -0.000000555 0.000000037 25 6 0.000000163 -0.000000856 -0.000000033 26 6 0.000000669 -0.000001275 -0.000000079 27 6 0.000000304 -0.000001406 0.000000119 28 6 -0.000000390 -0.000001395 0.000000048 29 6 -0.000000859 -0.000001034 0.000000184 30 6 -0.000000569 -0.000000839 0.000000070 31 6 -0.000000627 -0.000001928 -0.000000109 32 1 0.000001061 0.000001432 -0.000000068 33 1 -0.000000740 0.000002372 0.000000085 34 1 0.000000626 -0.000000599 -0.000000083 35 1 -0.000001614 -0.000001383 0.000000178 36 1 -0.000000398 0.000000852 0.000000059 37 1 0.000001652 -0.000001022 -0.000000144 38 1 0.000001244 -0.000001246 -0.000000089 39 1 0.000000736 -0.000001757 -0.000000079 40 1 -0.000001417 -0.000001070 0.000000154 41 1 -0.000000893 -0.000000537 0.000000091 42 1 -0.000000348 0.000001867 -0.000000008 43 1 0.000000657 0.000002036 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000886 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 0.000000084 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= 1.73D-11 DEPred=-3.06D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00170 0.00317 0.00973 0.01081 Eigenvalues --- 0.01196 0.01472 0.01543 0.01584 0.01806 Eigenvalues --- 0.01844 0.01893 0.01987 0.02046 0.02098 Eigenvalues --- 0.02112 0.02152 0.02158 0.02187 0.02201 Eigenvalues --- 0.02208 0.02212 0.02232 0.02262 0.02380 Eigenvalues --- 0.02452 0.02481 0.02547 0.02595 0.02677 Eigenvalues --- 0.02814 0.03378 0.04586 0.05185 0.05543 Eigenvalues --- 0.05682 0.05995 0.06652 0.06956 0.07462 Eigenvalues --- 0.07866 0.08230 0.09089 0.09916 0.12245 Eigenvalues --- 0.13008 0.15052 0.15823 0.15924 0.15963 Eigenvalues --- 0.15997 0.16000 0.16005 0.16016 0.16111 Eigenvalues --- 0.16679 0.17653 0.18109 0.20414 0.21103 Eigenvalues --- 0.21999 0.22331 0.22783 0.22949 0.23845 Eigenvalues --- 0.23998 0.24216 0.24504 0.24665 0.24977 Eigenvalues --- 0.25015 0.25049 0.25921 0.26179 0.27257 Eigenvalues --- 0.28889 0.30009 0.30599 0.31377 0.31909 Eigenvalues --- 0.32515 0.33251 0.34354 0.34837 0.34991 Eigenvalues --- 0.35066 0.35173 0.35264 0.35374 0.35408 Eigenvalues --- 0.35440 0.35496 0.35622 0.35738 0.35820 Eigenvalues --- 0.35959 0.36059 0.36312 0.40010 0.40660 Eigenvalues --- 0.42079 0.42562 0.43897 0.45809 0.46421 Eigenvalues --- 0.46669 0.47836 0.48274 0.48790 0.49650 Eigenvalues --- 0.50603 0.51221 0.52157 0.52685 0.53709 Eigenvalues --- 0.55454 0.56695 0.57394 0.58050 0.61550 Eigenvalues --- 0.64410 0.66270 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.25440255D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42317 0.57683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.336088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728659 5.240376 7.314406 2 9 0 -1.080632 8.017128 3.887045 3 9 0 3.943632 9.708285 4.068820 4 8 0 3.113788 5.632454 4.849639 5 1 0 3.281571 5.418364 3.910202 6 7 0 5.204493 7.488158 0.927149 7 7 0 4.347973 6.049873 2.433565 8 7 0 4.956663 7.084279 3.061640 9 7 0 2.067651 7.504421 8.474066 10 7 0 -0.542268 9.411729 15.372960 11 6 0 4.520715 6.341042 1.156768 12 6 0 5.456279 7.929035 2.149063 13 6 0 4.961090 7.153268 4.512935 14 6 0 3.563062 6.915935 5.054266 15 6 0 2.450681 8.030459 4.956290 16 6 0 1.092905 7.559641 4.618237 17 6 0 0.153882 8.435561 4.211391 18 6 0 0.396629 9.854073 4.352631 19 6 0 1.686400 10.264979 4.332933 20 6 0 2.694097 9.394443 4.473630 21 6 0 3.120432 7.537255 6.307381 22 6 0 2.339133 6.871193 7.369673 23 6 0 1.068084 5.464908 8.880172 24 6 0 1.346620 6.719933 9.346407 25 6 0 0.942623 7.281764 10.650061 26 6 0 0.409673 6.470466 11.659765 27 6 0 0.024040 7.013110 12.874840 28 6 0 0.173752 8.386762 13.098835 29 6 0 0.711722 9.207177 12.101233 30 6 0 1.091744 8.653229 10.888887 31 6 0 -0.222139 8.953572 14.356534 32 1 0 4.140490 5.702680 0.372646 33 1 0 5.982698 8.833396 2.414478 34 1 0 0.856269 6.508241 4.715160 35 1 0 -0.442559 10.492149 4.624870 36 1 0 3.766625 8.309341 6.712135 37 1 0 0.510257 4.672833 9.357726 38 1 0 0.302059 5.402370 11.507446 39 1 0 -0.386304 6.377712 13.651220 40 1 0 0.828333 10.270518 12.276907 41 1 0 1.508715 9.282379 10.111803 42 1 0 5.361610 8.118893 4.807338 43 1 0 5.603853 6.362616 4.907843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229653 0.000000 3 F 5.949970 5.304365 0.000000 4 O 2.854363 4.920002 4.232105 0.000000 5 H 3.745907 5.077689 4.343606 0.978021 0.000000 6 N 7.611242 6.967323 4.048312 4.816701 4.108563 7 N 5.598099 5.954197 4.027596 2.744971 1.927817 8 N 5.648540 6.164450 2.987650 2.949732 2.510232 9 N 2.566248 5.587067 5.270911 4.211310 5.162759 10 N 9.354014 11.582789 12.165313 11.763926 12.726489 11 C 6.850077 6.452811 4.489031 4.014827 3.157248 12 C 6.914102 6.764580 3.023127 4.249077 3.759580 13 C 4.685724 6.135177 2.785780 2.416354 2.488768 14 C 3.358685 4.913139 2.985491 1.375151 1.905476 15 C 3.723787 3.689667 2.414872 2.490284 2.933891 16 C 3.612824 2.338419 3.611811 2.802064 3.142712 17 C 4.724175 1.343247 4.000295 4.126235 4.356218 18 C 5.642040 2.402799 3.561324 5.045001 5.309816 19 C 5.842740 3.592787 2.339821 4.874906 5.119859 20 C 5.124291 4.060746 1.350446 3.803957 4.058545 21 C 2.868237 4.872088 3.225242 2.398609 3.203456 22 C 1.742210 5.013647 4.638873 2.912926 3.868700 23 C 1.714175 6.005175 7.030229 4.523072 5.440798 24 C 2.542454 6.113829 6.597548 4.952416 5.915272 25 C 3.988949 7.097374 7.629338 6.409297 7.373509 26 C 4.704784 8.064016 8.977460 7.375116 8.331293 27 C 6.080027 9.110917 10.008654 8.709570 9.670545 28 C 6.765877 9.304149 9.874188 9.180374 10.144008 29 C 6.299475 8.491269 8.672717 8.434109 9.383615 30 C 4.982985 7.358644 7.467243 7.048848 7.997608 31 C 8.196646 10.546286 11.124761 10.608454 11.571496 32 H 7.363334 6.705803 5.453928 4.593747 3.651422 33 H 7.417273 7.261224 2.767683 4.940311 4.603881 34 H 3.020700 2.591158 4.493312 2.425176 2.778107 35 H 6.287203 2.660311 4.490245 6.026173 6.334287 36 H 3.732905 5.618045 2.995912 3.325779 4.055102 37 H 2.445764 6.606329 8.069471 5.293590 6.157232 38 H 4.432043 8.174307 9.334618 7.230847 8.160628 39 H 6.776563 9.925165 11.030116 9.501258 10.452803 40 H 7.123154 8.894476 8.797380 9.049821 9.978152 41 H 4.920527 6.859533 6.529001 6.602165 7.518875 42 H 5.269685 6.508439 2.254382 3.352143 3.524808 43 H 4.697670 6.961449 3.828027 2.595563 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618401 6.149574 0.000000 10 N 15.665467 14.235326 13.682977 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400099 12 C 1.323194 2.200122 1.340159 7.188098 14.596314 13 C 3.609606 2.432524 1.452940 4.917912 12.382558 14 C 4.478262 2.869534 2.437421 3.778571 11.382362 15 C 4.910351 3.726471 3.280991 3.577453 10.925780 16 C 5.525794 4.200912 4.192564 3.977511 11.034858 17 C 6.098564 5.142235 5.120019 4.764444 11.225780 18 C 6.359798 5.811013 5.489292 5.029851 11.069094 19 C 5.629128 5.334670 4.735786 4.991494 11.295008 20 C 4.744843 4.252450 3.528425 4.468568 11.369686 21 C 5.769976 4.327311 3.756563 2.409138 9.955589 22 C 7.077927 5.392140 5.045396 1.301677 8.877466 23 C 9.189885 7.256625 7.183225 2.307308 7.767041 24 C 9.292861 7.566009 7.256959 1.377057 6.865348 25 C 10.617964 8.979131 8.586947 2.459720 5.389566 26 C 11.798943 10.040413 9.745750 3.737197 4.831670 27 C 13.031120 11.342154 10.983384 4.876940 3.509229 28 C 13.200976 11.689019 11.194551 5.074827 2.595166 29 C 12.165532 10.800682 10.209822 4.230162 3.509776 30 C 10.840125 9.427246 8.869329 2.846667 4.832415 31 C 14.558302 13.094831 12.565384 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554294 16.146043 33 H 2.151142 3.228109 2.128609 7.335691 14.520052 34 H 5.849472 4.196162 4.458608 4.072983 11.134400 35 H 7.388253 6.890924 6.573345 5.481239 10.802717 36 H 6.017297 4.873328 4.030270 2.576589 9.736104 37 H 10.051693 8.035441 8.076280 3.350258 7.729683 38 H 11.845971 9.956103 9.789064 4.091128 5.632943 39 H 13.942456 12.180175 11.882161 5.839033 3.491987 40 H 12.478354 11.273558 10.588502 4.863004 3.493080 41 H 10.061603 8.801467 8.150140 2.481073 5.648278 42 H 3.934257 3.308036 2.069268 4.967155 12.172081 43 H 4.155990 2.792328 2.085213 5.150377 12.513615 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054392 3.612595 1.517843 0.000000 15 C 4.644948 4.113931 2.695956 1.577706 0.000000 16 C 5.021617 5.027157 3.890898 2.589625 1.476315 17 C 5.725991 5.711845 4.984421 3.826515 2.448320 18 C 6.289914 5.844787 5.306067 4.376214 2.812313 19 C 5.789530 4.943472 4.520923 3.906186 2.442495 20 C 4.864296 3.896239 3.188051 2.689841 1.467197 21 C 5.469967 4.785528 2.599136 1.467058 1.586588 22 C 6.606100 6.171742 3.887825 2.619373 2.679694 23 C 8.505248 8.404522 6.089238 4.792489 4.887788 24 C 8.791395 8.375738 6.051002 4.834616 4.712702 25 C 10.188735 9.646710 7.336819 6.189787 5.937492 26 C 11.279644 10.865041 8.500518 7.333139 7.178849 27 C 12.569208 12.057795 9.711620 8.584608 8.344281 28 C 12.872219 12.166022 9.907462 8.852448 8.462410 29 C 11.937525 11.099106 8.936328 7.939753 7.447071 30 C 10.574412 9.795822 7.607529 6.570267 6.118027 31 C 14.267229 13.502461 11.269579 10.247532 9.816348 32 H 1.080243 3.137454 4.463136 4.870624 5.411451 33 H 3.151358 1.079550 2.875766 4.061992 4.425004 34 H 5.110605 5.455603 4.160110 2.758249 2.217531 35 H 7.341220 6.891694 6.352958 5.386900 3.813213 36 H 5.941797 4.880695 2.756761 2.175212 2.211893 37 H 9.280216 9.329030 7.030966 5.733314 5.866135 38 H 11.216715 10.978585 8.584602 7.387052 7.378419 39 H 13.423544 12.993922 10.616232 9.476012 9.294185 40 H 12.358478 11.378649 9.331463 8.420126 7.825683 41 H 9.895265 8.989995 6.913706 5.949712 5.388313 42 H 4.146628 2.666727 1.086057 2.177809 2.916078 43 H 3.904384 3.175895 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741730 4.075266 3.659969 2.644533 22 C 3.097974 4.146964 4.666201 4.600613 3.857442 23 C 4.748958 5.608748 6.341470 6.640811 6.123951 24 C 4.808853 5.543861 5.971860 6.149612 5.719498 25 C 6.040091 6.588614 6.824405 7.025588 6.758652 26 C 7.157948 7.707484 8.052526 8.349302 8.087570 27 C 8.343420 8.780408 8.990992 9.289902 9.131281 28 C 8.570269 8.887600 8.871232 9.091581 9.042219 29 C 7.671695 7.947086 7.781940 7.900344 7.883224 30 C 6.365295 6.746548 6.681904 6.777307 6.653755 31 C 9.925060 10.165316 10.063391 10.287609 10.313612 32 H 5.546271 6.172330 6.862277 6.520814 5.704318 33 H 5.512629 6.112468 6.000198 4.918138 3.920431 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477820 4.395630 4.394352 3.716512 2.708998 37 H 5.579954 6.385130 7.204799 7.609465 7.135626 38 H 7.262261 7.902823 8.427216 8.776958 8.434041 39 H 9.229290 9.676617 9.958003 10.307154 10.139907 40 H 8.128596 8.299066 7.946945 7.990184 8.070918 41 H 5.772347 6.112899 5.893355 5.864505 5.762524 42 H 4.309334 5.251272 5.279075 4.282279 2.975570 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409572 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493015 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295019 7.319065 9.048437 9.453513 10.878655 33 H 5.002724 6.455987 8.792345 8.602999 9.779302 34 H 2.953044 3.062199 4.298922 4.661943 5.985720 35 H 4.925154 5.327577 6.757425 6.302673 6.966221 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482805 1.080099 2.211392 2.943398 38 H 6.288213 4.840276 2.737384 2.738095 2.162764 39 H 8.220323 6.865083 5.070637 4.653123 3.404455 40 H 6.954113 6.157830 5.889752 4.632829 3.404753 41 H 4.485166 3.744688 4.035362 2.679222 2.147706 42 H 2.758860 4.154237 6.485828 6.219355 7.373306 43 H 3.083158 4.120395 6.095775 6.160565 7.452850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912496 13.227519 13.597617 12.712109 11.339838 33 H 11.050673 12.175312 12.169586 11.034316 9.786189 34 H 6.959053 8.217534 8.618624 7.865064 6.539979 35 H 8.148005 8.965681 8.753318 7.673300 6.706238 36 H 6.255369 7.325715 7.328347 6.259467 4.971771 37 H 2.922497 4.252457 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736375 9.784403 8.718184 7.450000 43 H 8.519366 9.748359 10.033718 9.152559 7.834470 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458349 4.167036 0.000000 34 H 10.004934 5.503859 6.081098 0.000000 35 H 9.855004 7.875580 6.994370 4.191257 0.000000 36 H 8.646509 6.864661 4.863689 3.962580 5.180594 37 H 6.621874 9.745298 9.770700 5.004184 7.561232 38 H 4.582916 11.781660 11.257160 6.904002 8.592448 39 H 2.675719 14.045215 13.147583 9.022982 9.920019 40 H 2.676320 13.173723 11.220531 8.446036 7.760023 41 H 4.595836 10.704750 8.914422 6.102891 5.947895 42 H 11.093335 5.195740 2.573334 4.785477 6.273277 43 H 11.398816 4.810921 3.530601 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591563 2.279664 0.000000 39 H 8.314380 4.705798 2.453753 0.000000 40 H 6.591394 6.321145 4.956601 4.303257 0.000000 41 H 4.195558 4.776344 4.296313 4.955367 2.475281 42 H 2.491685 7.491127 8.824397 10.690392 8.998586 43 H 3.228097 6.971481 8.519733 10.598531 9.611472 41 42 43 41 H 0.000000 42 H 6.658516 0.000000 43 H 7.237152 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259073 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207640596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866146826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000014 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2307. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001257 -0.000000350 -0.000000099 2 9 -0.000000126 -0.000001617 0.000000090 3 9 -0.000001058 0.000001157 0.000000037 4 8 0.000001134 0.000000716 -0.000000142 5 1 0.000001208 0.000000796 -0.000000085 6 7 0.000000134 0.000002061 0.000000091 7 7 0.000000687 0.000001455 -0.000000177 8 7 0.000000328 0.000001878 -0.000000119 9 7 -0.000000014 -0.000000108 -0.000000056 10 7 -0.000001008 -0.000001882 0.000000226 11 6 0.000000537 0.000001532 -0.000000005 12 6 -0.000000190 0.000002069 -0.000000089 13 6 0.000000235 0.000001745 -0.000000064 14 6 0.000000108 0.000000385 -0.000000092 15 6 0.000000031 0.000000631 0.000000061 16 6 -0.000000095 -0.000000481 0.000000029 17 6 -0.000000741 -0.000001105 -0.000000012 18 6 -0.000001073 -0.000000673 0.000000161 19 6 -0.000001430 -0.000000428 0.000000117 20 6 -0.000001481 0.000000602 0.000000086 21 6 0.000000141 0.000000606 0.000000008 22 6 0.000000392 0.000000108 0.000000016 23 6 0.000001329 -0.000000700 -0.000000128 24 6 0.000000447 -0.000000621 -0.000000036 25 6 0.000000228 -0.000000835 -0.000000043 26 6 0.000000669 -0.000001234 -0.000000039 27 6 0.000000391 -0.000001277 0.000000110 28 6 -0.000000448 -0.000001409 0.000000171 29 6 -0.000000967 -0.000001144 0.000000239 30 6 -0.000000560 -0.000000839 0.000000075 31 6 -0.000000553 -0.000001925 -0.000000279 32 1 0.000000976 0.000001449 -0.000000125 33 1 -0.000000702 0.000002318 0.000000056 34 1 0.000000582 -0.000000678 -0.000000053 35 1 -0.000001667 -0.000001336 0.000000202 36 1 -0.000000392 0.000000900 0.000000055 37 1 0.000001669 -0.000001041 -0.000000141 38 1 0.000001284 -0.000001298 -0.000000089 39 1 0.000000764 -0.000001772 -0.000000074 40 1 -0.000001475 -0.000001047 0.000000122 41 1 -0.000000931 -0.000000527 0.000000065 42 1 -0.000000317 0.000001915 0.000000007 43 1 0.000000699 0.000002005 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000074 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= -2.86D-11 DEPred=-3.34D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00209 0.00375 0.00923 0.01076 Eigenvalues --- 0.01193 0.01462 0.01528 0.01589 0.01806 Eigenvalues --- 0.01850 0.01894 0.01982 0.02053 0.02098 Eigenvalues --- 0.02110 0.02152 0.02157 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02234 0.02261 0.02374 Eigenvalues --- 0.02456 0.02484 0.02555 0.02583 0.02670 Eigenvalues --- 0.02846 0.03395 0.04355 0.05167 0.05548 Eigenvalues --- 0.05652 0.05969 0.06593 0.06923 0.07401 Eigenvalues --- 0.07711 0.08204 0.09074 0.09877 0.12198 Eigenvalues --- 0.13031 0.14951 0.15797 0.15900 0.15962 Eigenvalues --- 0.15997 0.16000 0.16005 0.16015 0.16110 Eigenvalues --- 0.16643 0.17614 0.18121 0.20438 0.21146 Eigenvalues --- 0.21984 0.22222 0.22774 0.22956 0.23847 Eigenvalues --- 0.23992 0.24216 0.24451 0.24667 0.24988 Eigenvalues --- 0.25015 0.25049 0.25925 0.26219 0.27238 Eigenvalues --- 0.28900 0.29897 0.30578 0.31272 0.31745 Eigenvalues --- 0.32501 0.33259 0.34318 0.34816 0.34993 Eigenvalues --- 0.35045 0.35168 0.35253 0.35374 0.35397 Eigenvalues --- 0.35433 0.35485 0.35621 0.35726 0.35820 Eigenvalues --- 0.35962 0.36025 0.36298 0.39911 0.40540 Eigenvalues --- 0.42071 0.42561 0.43959 0.45800 0.46356 Eigenvalues --- 0.46669 0.47833 0.48266 0.48662 0.49682 Eigenvalues --- 0.50459 0.51248 0.52150 0.52535 0.53662 Eigenvalues --- 0.55351 0.56668 0.57447 0.58002 0.61737 Eigenvalues --- 0.64403 0.65968 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.01068208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52236788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 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A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90541 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.868202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728709 5.240353 7.314426 2 9 0 -1.080633 8.017169 3.887106 3 9 0 3.943652 9.708271 4.068815 4 8 0 3.113776 5.632449 4.849629 5 1 0 3.281538 5.418369 3.910187 6 7 0 5.204494 7.488156 0.927136 7 7 0 4.347919 6.049892 2.433541 8 7 0 4.956650 7.084270 3.061624 9 7 0 2.067661 7.504415 8.474064 10 7 0 -0.542340 9.411747 15.372922 11 6 0 4.520671 6.341064 1.156746 12 6 0 5.456299 7.929013 2.149053 13 6 0 4.961090 7.153246 4.512919 14 6 0 3.563065 6.915923 5.054261 15 6 0 2.450695 8.030461 4.956306 16 6 0 1.092909 7.559658 4.618269 17 6 0 0.153890 8.435589 4.211437 18 6 0 0.396655 9.854098 4.352677 19 6 0 1.686429 10.264989 4.332961 20 6 0 2.694119 9.394443 4.473643 21 6 0 3.120455 7.537241 6.307385 22 6 0 2.339157 6.871180 7.369679 23 6 0 1.068127 5.464889 8.880188 24 6 0 1.346640 6.719923 9.346411 25 6 0 0.942626 7.281760 10.650057 26 6 0 0.409719 6.470457 11.659780 27 6 0 0.024068 7.013107 12.874846 28 6 0 0.173718 8.386770 13.098813 29 6 0 0.711644 9.207191 12.101193 30 6 0 1.091686 8.653237 10.888856 31 6 0 -0.222194 8.953586 14.356503 32 1 0 4.140420 5.702723 0.372620 33 1 0 5.982754 8.833351 2.414473 34 1 0 0.856262 6.508260 4.715195 35 1 0 -0.442522 10.492183 4.624929 36 1 0 3.766661 8.309316 6.712137 37 1 0 0.510310 4.672810 9.357747 38 1 0 0.302156 5.402353 11.507481 39 1 0 -0.386242 6.377705 13.651241 40 1 0 0.828207 10.270540 12.276846 41 1 0 1.508625 9.282390 10.111758 42 1 0 5.361623 8.118864 4.807327 43 1 0 5.603848 6.362584 4.907815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229688 0.000000 3 F 5.949979 5.304365 0.000000 4 O 2.854360 4.920001 4.232103 0.000000 5 H 3.745906 5.077680 4.343595 0.978021 0.000000 6 N 7.611253 6.967360 4.048307 4.816711 4.108573 7 N 5.598094 5.954176 4.027566 2.744968 1.927816 8 N 5.648536 6.164456 2.987638 2.949734 2.510237 9 N 2.566248 5.587026 5.270915 4.211312 5.162757 10 N 9.354013 11.582684 12.165315 11.763927 12.726485 11 C 6.850083 6.452814 4.489007 4.014832 3.157254 12 C 6.914109 6.764620 3.023135 4.249086 3.759590 13 C 4.685711 6.135180 2.785779 2.416354 2.488771 14 C 3.358681 4.913138 2.985491 1.375151 1.905475 15 C 3.723801 3.689667 2.414872 2.490285 2.933886 16 C 3.612849 2.338419 3.611810 2.802065 3.142705 17 C 4.724206 1.343247 4.000295 4.126234 4.356208 18 C 5.642071 2.402799 3.561324 5.045001 5.309806 19 C 5.842764 3.592786 2.339821 4.874905 5.119847 20 C 5.124308 4.060747 1.350446 3.803956 4.058536 21 C 2.868237 4.872086 3.225247 2.398610 3.203455 22 C 1.742210 5.013639 4.638878 2.912927 3.868699 23 C 1.714175 6.005179 7.030237 4.523070 5.440796 24 C 2.542454 6.113797 6.597553 4.952416 5.915269 25 C 3.988948 7.097317 7.629342 6.409297 7.373506 26 C 4.704784 8.063989 8.977464 7.375116 8.331292 27 C 6.080027 9.110871 10.008658 8.709570 9.670543 28 C 6.765876 9.304061 9.874190 9.180374 10.144004 29 C 6.299474 8.491151 8.672719 8.434110 9.383609 30 C 4.982983 7.358536 7.467246 7.048849 7.997602 31 C 8.196644 10.546187 11.124763 10.608454 11.571492 32 H 7.363342 6.705794 5.453897 4.593751 3.651427 33 H 7.417282 7.261283 2.767719 4.940323 4.603893 34 H 3.020721 2.591158 4.493312 2.425178 2.778104 35 H 6.287237 2.660312 4.490245 6.026173 6.334277 36 H 3.732899 5.618044 2.995922 3.325780 4.055102 37 H 2.445765 6.606342 8.069480 5.293588 6.157230 38 H 4.432044 8.174319 9.334622 7.230847 8.160628 39 H 6.776564 9.925138 11.030120 9.501258 10.452802 40 H 7.123153 8.894329 8.797381 9.049822 9.978146 41 H 4.920525 6.859397 6.529003 6.602165 7.518867 42 H 5.269671 6.508442 2.254386 3.352143 3.524810 43 H 4.697646 6.961450 3.828027 2.595561 2.698134 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172889 6.618394 6.149577 0.000000 10 N 15.665473 14.235319 13.682986 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804729 15.400092 12 C 1.323194 2.200122 1.340159 7.188110 14.596331 13 C 3.609605 2.432526 1.452940 4.917919 12.382578 14 C 4.478270 2.869527 2.437422 3.778572 11.382366 15 C 4.910368 3.726453 3.280992 3.577438 10.925754 16 C 5.525822 4.200895 4.192569 3.977480 11.034801 17 C 6.098595 5.142212 5.120023 4.764409 11.225701 18 C 6.359821 5.810986 5.489292 5.029822 11.069020 19 C 5.629141 5.334638 4.735780 4.991477 11.294963 20 C 4.744853 4.252422 3.528420 4.468560 11.369663 21 C 5.769984 4.327302 3.756563 2.409139 9.955591 22 C 7.077936 5.392134 5.045396 1.301677 8.877466 23 C 9.189895 7.256619 7.183223 2.307308 7.767039 24 C 9.292869 7.566003 7.256960 1.377057 6.865347 25 C 10.617972 8.979124 8.586950 2.459720 5.389566 26 C 11.798950 10.040407 9.745749 3.737194 4.831670 27 C 13.031127 11.342148 10.983386 4.876939 3.509228 28 C 13.200983 11.689012 11.194558 5.074828 2.595166 29 C 12.165539 10.800673 10.209833 4.230165 3.509776 30 C 10.840132 9.427238 8.869339 2.846671 4.832414 31 C 14.558308 13.094824 12.565392 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554287 16.146027 33 H 2.151142 3.228109 2.128609 7.335712 14.520082 34 H 5.849505 4.196155 4.458617 4.072949 11.134338 35 H 7.388277 6.890897 6.573344 5.481206 10.802623 36 H 6.017301 4.873320 4.030268 2.576598 9.736121 37 H 10.051704 8.035437 8.076277 3.350258 7.729678 38 H 11.845978 9.956099 9.789059 4.091123 5.632943 39 H 13.942463 12.180170 11.882160 5.839030 3.491986 40 H 12.478361 11.273549 10.588517 4.863008 3.493080 41 H 10.061611 8.801457 8.150153 2.481080 5.648278 42 H 3.934256 3.308035 2.069267 4.967162 12.172104 43 H 4.155984 2.792340 2.085214 5.150392 12.513652 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481021 2.536712 0.000000 14 C 4.054393 3.612606 1.517843 0.000000 15 C 4.644945 4.113954 2.695956 1.577706 0.000000 16 C 5.021620 5.027189 3.890899 2.589624 1.476316 17 C 5.725989 5.711881 4.984423 3.826514 2.448320 18 C 6.289904 5.844819 5.306067 4.376214 2.812313 19 C 5.789513 4.943496 4.520922 3.906185 2.442494 20 C 4.864281 3.896260 3.188051 2.689842 1.467197 21 C 5.469966 4.785539 2.599135 1.467058 1.586587 22 C 6.606101 6.171752 3.887824 2.619373 2.679691 23 C 8.505251 8.404531 6.089232 4.792486 4.887791 24 C 8.791395 8.375748 6.051005 4.834615 4.712692 25 C 10.188733 9.646723 7.336828 6.189787 5.937477 26 C 11.279645 10.865049 8.500518 7.333137 7.178841 27 C 12.569206 12.057805 9.711625 8.584608 8.344268 28 C 12.872214 12.166037 9.907477 8.852451 8.462388 29 C 11.937517 11.099126 8.936352 7.939758 7.447040 30 C 10.574405 9.795841 7.607551 6.570271 6.117998 31 C 14.267222 13.502477 11.269597 10.247534 9.816323 32 H 1.080243 3.137455 4.463137 4.870623 5.411443 33 H 3.151358 1.079550 2.875765 4.062008 4.425040 34 H 5.110617 5.455636 4.160113 2.758249 2.217531 35 H 7.341210 6.891726 6.352958 5.386900 3.813213 36 H 5.941794 4.880701 2.756759 2.175212 2.211893 37 H 9.280221 9.329038 7.030958 5.733312 5.866140 38 H 11.216718 10.978587 8.584591 7.387047 7.378419 39 H 13.423545 12.993929 10.616231 9.476010 9.294176 40 H 12.358467 11.378672 9.331496 8.420133 7.825646 41 H 9.895254 8.990018 6.913738 5.949719 5.388275 42 H 4.146627 2.666726 1.086057 2.177809 2.916078 43 H 3.904389 3.175884 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639044 3.741728 4.075266 3.659971 2.644536 22 C 3.097966 4.146958 4.666200 4.600614 3.857445 23 C 4.748960 5.608754 6.341482 6.640823 6.123960 24 C 4.808831 5.543836 5.971843 6.149604 5.719495 25 C 6.040056 6.588570 6.824369 7.025568 6.758643 26 C 7.157931 7.707464 8.052512 8.349296 8.087567 27 C 8.343392 8.780374 8.990963 9.289886 9.131273 28 C 8.570219 8.887533 8.871170 9.091544 9.042200 29 C 7.671628 7.946994 7.781852 7.900290 7.883197 30 C 6.365231 6.746462 6.681824 6.777258 6.653731 31 C 9.925005 10.165241 10.063322 10.287567 10.313591 32 H 5.546266 6.172317 6.862255 6.520785 5.704295 33 H 5.512676 6.112523 6.000255 4.918189 3.920475 34 H 1.082050 2.112272 3.396658 3.866302 3.430178 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395630 4.394354 3.716517 2.709004 37 H 5.579961 6.385143 7.204818 7.609481 7.135637 38 H 7.262265 7.902833 8.427229 8.776969 8.434047 39 H 9.229273 9.676597 9.957989 10.307148 10.139903 40 H 8.128515 8.298950 7.946831 7.990112 8.070883 41 H 5.772265 6.112787 5.893245 5.864436 5.762490 42 H 4.309336 5.251274 5.279077 4.282281 2.975571 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279689 5.973829 4.409573 3.779551 2.421902 28 C 7.451742 6.309446 5.209046 4.270205 2.794400 29 C 6.493021 5.522044 4.950432 3.765441 2.422072 30 C 5.133344 4.137211 3.768403 2.486330 1.400068 31 C 8.829928 7.727395 6.620118 5.705393 4.229604 32 H 6.295016 7.319063 9.048440 9.453509 10.878647 33 H 5.002741 6.456003 8.792358 8.603016 9.779323 34 H 2.953039 3.062185 4.298916 4.661913 5.985679 35 H 4.925154 5.327575 6.757439 6.302653 6.966177 36 H 1.085130 2.130344 4.480323 3.914342 4.953611 37 H 4.931788 3.482805 1.080099 2.211391 2.943396 38 H 6.288207 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070638 4.653123 3.404455 40 H 6.954120 6.157833 5.889748 4.632829 3.404753 41 H 4.485175 3.744691 4.035359 2.679222 2.147706 42 H 2.758858 4.154235 6.485822 6.219357 7.373315 43 H 3.083157 4.120395 6.095766 6.160572 7.452867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912495 13.227514 13.597604 12.712090 11.339821 33 H 11.050687 12.175329 12.169612 11.034351 9.786222 34 H 6.959029 8.217501 8.618569 7.864993 6.539911 35 H 8.147989 8.965646 8.753241 7.673189 6.706139 36 H 6.255368 7.325718 7.328361 6.259492 4.971796 37 H 2.922500 4.252458 5.282269 5.303550 4.304194 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736378 9.784420 8.718214 7.450027 43 H 8.519368 9.748370 10.033748 9.152603 7.834510 31 32 33 34 35 31 C 0.000000 32 H 15.004983 0.000000 33 H 13.458377 4.167036 0.000000 34 H 10.004874 5.503866 6.081142 0.000000 35 H 9.854916 7.875558 6.994426 4.191256 0.000000 36 H 8.646524 6.864656 4.863701 3.962576 5.180595 37 H 6.621870 9.745304 9.770711 5.004184 7.561254 38 H 4.582916 11.781665 11.257164 6.904000 8.592464 39 H 2.675718 14.045215 13.147595 9.022959 9.920001 40 H 2.676319 13.173698 11.220573 8.445952 7.759878 41 H 4.595836 10.704727 8.914463 6.102808 5.947761 42 H 11.093356 5.195739 2.573334 4.785479 6.273278 43 H 11.398849 4.810928 3.530583 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591552 2.279675 0.000000 39 H 8.314379 4.705801 2.453754 0.000000 40 H 6.591426 6.321137 4.956601 4.303256 0.000000 41 H 4.195596 4.776337 4.296312 4.955367 2.475281 42 H 2.491681 7.491118 8.824381 10.690388 8.998627 43 H 3.228096 6.971468 8.519717 10.598533 9.611529 41 42 43 41 H 0.000000 42 H 6.658556 0.000000 43 H 7.237205 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259084 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9214026160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8872532231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000000312 -0.000000146 2 9 -0.000000289 -0.000001649 0.000000045 3 9 -0.000001089 0.000001141 0.000000065 4 8 0.000001051 0.000000741 -0.000000171 5 1 0.000001219 0.000000761 -0.000000069 6 7 0.000000029 0.000002131 -0.000000202 7 7 0.000000940 0.000001309 -0.000000029 8 7 0.000000374 0.000001691 0.000000040 9 7 0.000000120 -0.000000110 0.000000061 10 7 -0.000000950 -0.000001901 0.000000178 11 6 0.000000689 0.000001694 0.000000091 12 6 -0.000000476 0.000002084 -0.000000168 13 6 0.000000137 0.000001747 -0.000000160 14 6 0.000000321 0.000000869 -0.000000014 15 6 -0.000000365 0.000000143 -0.000000232 16 6 0.000000028 -0.000000427 0.000000075 17 6 -0.000000428 -0.000001021 0.000000093 18 6 -0.000001485 -0.000000872 0.000000114 19 6 -0.000001611 0.000000198 0.000000095 20 6 -0.000000880 0.000000095 0.000000327 21 6 0.000000086 0.000000547 0.000000034 22 6 0.000000401 0.000000097 -0.000000004 23 6 0.000001180 -0.000000759 -0.000000191 24 6 0.000000552 -0.000000519 -0.000000012 25 6 0.000000155 -0.000000894 -0.000000020 26 6 0.000000667 -0.000001290 -0.000000054 27 6 0.000000303 -0.000001511 0.000000015 28 6 -0.000000400 -0.000001357 0.000000092 29 6 -0.000000808 -0.000001042 0.000000133 30 6 -0.000000565 -0.000000775 0.000000059 31 6 -0.000000656 -0.000001833 -0.000000003 32 1 0.000001043 0.000001444 -0.000000074 33 1 -0.000000744 0.000002379 0.000000062 34 1 0.000000631 -0.000000558 -0.000000069 35 1 -0.000001592 -0.000001378 0.000000158 36 1 -0.000000404 0.000000873 0.000000022 37 1 0.000001635 -0.000001035 -0.000000143 38 1 0.000001217 -0.000001241 -0.000000108 39 1 0.000000707 -0.000001771 -0.000000071 40 1 -0.000001395 -0.000001055 0.000000157 41 1 -0.000000876 -0.000000543 0.000000109 42 1 -0.000000326 0.000001867 0.000000003 43 1 0.000000624 0.000002038 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000883 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 0.000000094 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= 5.14D-11 DEPred=-3.87D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00159 0.00324 0.00971 0.01081 Eigenvalues --- 0.01197 0.01477 0.01551 0.01586 0.01807 Eigenvalues --- 0.01849 0.01894 0.01991 0.02047 0.02098 Eigenvalues --- 0.02111 0.02152 0.02158 0.02188 0.02205 Eigenvalues --- 0.02212 0.02220 0.02232 0.02263 0.02381 Eigenvalues --- 0.02456 0.02495 0.02568 0.02594 0.02690 Eigenvalues --- 0.02825 0.03402 0.04735 0.05191 0.05576 Eigenvalues --- 0.05725 0.06038 0.06650 0.07034 0.07503 Eigenvalues --- 0.07922 0.08249 0.09082 0.09873 0.12282 Eigenvalues --- 0.13005 0.15026 0.15822 0.15928 0.15965 Eigenvalues --- 0.15999 0.16001 0.16007 0.16017 0.16111 Eigenvalues --- 0.16670 0.17661 0.18126 0.20311 0.21100 Eigenvalues --- 0.22003 0.22343 0.22780 0.22944 0.23855 Eigenvalues --- 0.24008 0.24219 0.24544 0.24675 0.24986 Eigenvalues --- 0.25017 0.25060 0.25940 0.26305 0.27337 Eigenvalues --- 0.28829 0.30040 0.30645 0.31299 0.31801 Eigenvalues --- 0.32447 0.33253 0.34365 0.34846 0.34993 Eigenvalues --- 0.35071 0.35185 0.35259 0.35372 0.35413 Eigenvalues --- 0.35445 0.35492 0.35630 0.35731 0.35808 Eigenvalues --- 0.35962 0.36036 0.36338 0.40031 0.40743 Eigenvalues --- 0.42076 0.42561 0.43879 0.45812 0.46508 Eigenvalues --- 0.46662 0.47831 0.48304 0.48865 0.49658 Eigenvalues --- 0.50726 0.51206 0.52202 0.52614 0.53702 Eigenvalues --- 0.55364 0.56658 0.57455 0.58118 0.61880 Eigenvalues --- 0.64421 0.66412 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.91569234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44326 0.55674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 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-0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000026 0.000004 NO Predicted change in Energy=-5.301397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728680 5.240366 7.314414 2 9 0 -1.080634 8.017148 3.887075 3 9 0 3.943640 9.708279 4.068816 4 8 0 3.113783 5.632452 4.849633 5 1 0 3.281558 5.418365 3.910195 6 7 0 5.204493 7.488156 0.927143 7 7 0 4.347954 6.049879 2.433555 8 7 0 4.956658 7.084274 3.061633 9 7 0 2.067655 7.504419 8.474065 10 7 0 -0.542299 9.411737 15.372943 11 6 0 4.520699 6.341048 1.156759 12 6 0 5.456286 7.929026 2.149058 13 6 0 4.961090 7.153259 4.512927 14 6 0 3.563063 6.915929 5.054264 15 6 0 2.450688 8.030460 4.956297 16 6 0 1.092906 7.559649 4.618252 17 6 0 0.153885 8.435575 4.211414 18 6 0 0.396640 9.854085 4.352655 19 6 0 1.686412 10.264984 4.332947 20 6 0 2.694106 9.394444 4.473636 21 6 0 3.120442 7.537249 6.307382 22 6 0 2.339143 6.871187 7.369675 23 6 0 1.068102 5.464900 8.880178 24 6 0 1.346629 6.719929 9.346408 25 6 0 0.942624 7.281762 10.650059 26 6 0 0.409693 6.470462 11.659771 27 6 0 0.024052 7.013108 12.874842 28 6 0 0.173737 8.386765 13.098825 29 6 0 0.711688 9.207183 12.101215 30 6 0 1.091718 8.653232 10.888873 31 6 0 -0.222163 8.953578 14.356520 32 1 0 4.140464 5.702694 0.372635 33 1 0 5.982718 8.833378 2.414474 34 1 0 0.856266 6.508250 4.715175 35 1 0 -0.442542 10.492165 4.624901 36 1 0 3.766641 8.309330 6.712136 37 1 0 0.510279 4.672823 9.357734 38 1 0 0.302101 5.402363 11.507461 39 1 0 -0.386277 6.377709 13.651229 40 1 0 0.828278 10.270527 12.276880 41 1 0 1.508676 9.282384 10.111783 42 1 0 5.361615 8.118881 4.807333 43 1 0 5.603851 6.362603 4.907831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229666 0.000000 3 F 5.949975 5.304365 0.000000 4 O 2.854362 4.920002 4.232104 0.000000 5 H 3.745907 5.077689 4.343602 0.978021 0.000000 6 N 7.611246 6.967342 4.048309 4.816704 4.108566 7 N 5.598097 5.954194 4.027585 2.744970 1.927816 8 N 5.648539 6.164455 2.987646 2.949733 2.510233 9 N 2.566248 5.587046 5.270914 4.211311 5.162759 10 N 9.354014 11.582739 12.165314 11.763927 12.726488 11 C 6.850080 6.452819 4.489022 4.014828 3.157250 12 C 6.914105 6.764598 3.023129 4.249080 3.759583 13 C 4.685719 6.135179 2.785780 2.416355 2.488769 14 C 3.358684 4.913139 2.985492 1.375151 1.905475 15 C 3.723793 3.689667 2.414872 2.490284 2.933890 16 C 3.612834 2.338419 3.611810 2.802065 3.142712 17 C 4.724187 1.343247 4.000295 4.126235 4.356217 18 C 5.642052 2.402799 3.561325 5.045001 5.309815 19 C 5.842749 3.592787 2.339821 4.874906 5.119856 20 C 5.124298 4.060747 1.350447 3.803957 4.058543 21 C 2.868237 4.872086 3.225245 2.398609 3.203456 22 C 1.742210 5.013642 4.638876 2.912927 3.868700 23 C 1.714175 6.005173 7.030234 4.523071 5.440798 24 C 2.542454 6.113812 6.597551 4.952416 5.915271 25 C 3.988948 7.097346 7.629341 6.409297 7.373508 26 C 4.704784 8.064001 8.977463 7.375116 8.331293 27 C 6.080027 9.110893 10.008657 8.709571 9.670545 28 C 6.765877 9.304106 9.874190 9.180374 10.144007 29 C 6.299475 8.491213 8.672719 8.434110 9.383613 30 C 4.982984 7.358593 7.467245 7.048849 7.997606 31 C 8.196645 10.546238 11.124762 10.608454 11.571495 32 H 7.363338 6.705807 5.453917 4.593748 3.651423 33 H 7.417276 7.261248 2.767695 4.940316 4.603885 34 H 3.020708 2.591159 4.493311 2.425177 2.778108 35 H 6.287215 2.660312 4.490245 6.026173 6.334286 36 H 3.732903 5.618044 2.995918 3.325780 4.055102 37 H 2.445764 6.606332 8.069476 5.293590 6.157232 38 H 4.432044 8.174309 9.334621 7.230848 8.160629 39 H 6.776564 9.925149 11.030119 9.501258 10.452803 40 H 7.123154 8.894408 8.797381 9.049822 9.978150 41 H 4.920526 6.859470 6.529003 6.602165 7.518872 42 H 5.269679 6.508440 2.254384 3.352144 3.524809 43 H 4.697660 6.961451 3.828027 2.595563 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618399 6.149575 0.000000 10 N 15.665469 14.235323 13.682981 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804730 15.400096 12 C 1.323194 2.200122 1.340159 7.188103 14.596321 13 C 3.609606 2.432525 1.452940 4.917915 12.382566 14 C 4.478265 2.869532 2.437422 3.778572 11.382364 15 C 4.910358 3.726466 3.280992 3.577447 10.925768 16 C 5.525807 4.200909 4.192568 3.977497 11.034831 17 C 6.098580 5.142231 5.120024 4.764427 11.225742 18 C 6.359811 5.811008 5.489295 5.029835 11.069057 19 C 5.629136 5.334661 4.735786 4.991485 11.294985 20 C 4.744849 4.252442 3.528424 4.468564 11.369675 21 C 5.769979 4.327308 3.756563 2.409139 9.955590 22 C 7.077931 5.392138 5.045396 1.301677 8.877465 23 C 9.189889 7.256623 7.183224 2.307308 7.767040 24 C 9.292864 7.566007 7.256960 1.377057 6.865348 25 C 10.617967 8.979128 8.586949 2.459720 5.389566 26 C 11.798946 10.040411 9.745750 3.737196 4.831670 27 C 13.031123 11.342152 10.983385 4.876940 3.509228 28 C 13.200979 11.689017 11.194554 5.074827 2.595166 29 C 12.165535 10.800679 10.209827 4.230163 3.509776 30 C 10.840128 9.427244 8.869333 2.846669 4.832414 31 C 14.558304 13.094828 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554292 16.146037 33 H 2.151142 3.228109 2.128609 7.335699 14.520064 34 H 5.849485 4.196162 4.458612 4.072968 11.134372 35 H 7.388267 6.890919 6.573347 5.481221 10.802670 36 H 6.017299 4.873325 4.030269 2.576593 9.736111 37 H 10.051697 8.035440 8.076279 3.350258 7.729680 38 H 11.845974 9.956102 9.789062 4.091126 5.632943 39 H 13.942459 12.180173 11.882161 5.839032 3.491986 40 H 12.478357 11.273555 10.588509 4.863005 3.493080 41 H 10.061607 8.801464 8.150146 2.481076 5.648277 42 H 3.934257 3.308036 2.069268 4.967158 12.172091 43 H 4.155988 2.792332 2.085213 5.150383 12.513630 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054392 3.612600 1.517844 0.000000 15 C 4.644948 4.113940 2.695956 1.577706 0.000000 16 C 5.021622 5.027170 3.890899 2.589625 1.476315 17 C 5.725995 5.711861 4.984423 3.826515 2.448320 18 C 6.289916 5.844802 5.306068 4.376214 2.812313 19 C 5.789527 4.943483 4.520923 3.906185 2.442495 20 C 4.864292 3.896248 3.188051 2.689842 1.467197 21 C 5.469967 4.785532 2.599135 1.467058 1.586588 22 C 6.606101 6.171746 3.887825 2.619373 2.679693 23 C 8.505249 8.404526 6.089235 4.792488 4.887789 24 C 8.791395 8.375742 6.051004 4.834615 4.712698 25 C 10.188735 9.646715 7.336823 6.189787 5.937486 26 C 11.279645 10.865044 8.500518 7.333138 7.178846 27 C 12.569207 12.057799 9.711622 8.584608 8.344275 28 C 12.872217 12.166028 9.907468 8.852449 8.462401 29 C 11.937522 11.099114 8.936338 7.939756 7.447057 30 C 10.574410 9.795830 7.607538 6.570269 6.118015 31 C 14.267226 13.502467 11.269586 10.247532 9.816337 32 H 1.080243 3.137454 4.463136 4.870624 5.411450 33 H 3.151358 1.079550 2.875766 4.061998 4.425017 34 H 5.110611 5.455616 4.160111 2.758249 2.217531 35 H 7.341222 6.891709 6.352958 5.386900 3.813213 36 H 5.941796 4.880697 2.756760 2.175212 2.211893 37 H 9.280218 9.329033 7.030963 5.733313 5.866137 38 H 11.216716 10.978586 8.584597 7.387050 7.378419 39 H 13.423544 12.993924 10.616231 9.476011 9.294181 40 H 12.358474 11.378658 9.331477 8.420129 7.825667 41 H 9.895261 8.990005 6.913719 5.949715 5.388296 42 H 4.146627 2.666727 1.086057 2.177809 2.916077 43 H 3.904386 3.175891 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741729 4.075265 3.659969 2.644534 22 C 3.097970 4.146960 4.666199 4.600612 3.857443 23 C 4.748958 5.608748 6.341472 6.640815 6.123954 24 C 4.808843 5.543848 5.971849 6.149607 5.719496 25 C 6.040075 6.588592 6.824386 7.025577 6.758648 26 C 7.157940 7.707472 8.052517 8.349297 8.087568 27 C 8.343407 8.780390 8.990976 9.289892 9.131277 28 C 8.570246 8.887567 8.871201 9.091562 9.042210 29 C 7.671665 7.947043 7.781897 7.900318 7.883211 30 C 6.365266 6.746508 6.681865 6.777283 6.653744 31 C 9.925035 10.165280 10.063357 10.287587 10.313602 32 H 5.546273 6.172331 6.862275 6.520808 5.704312 33 H 5.512647 6.112490 6.000221 4.918158 3.920447 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477820 4.395629 4.394352 3.716514 2.709001 37 H 5.579956 6.385133 7.204804 7.609470 7.135630 38 H 7.262262 7.902825 8.427219 8.776961 8.434043 39 H 9.229282 9.676605 9.957993 10.307149 10.139905 40 H 8.128559 8.299012 7.946891 7.990150 8.070902 41 H 5.772310 6.112847 5.893303 5.864472 5.762508 42 H 4.309334 5.251273 5.279075 4.282279 2.975570 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295019 7.319064 9.048438 9.453512 10.878652 33 H 5.002730 6.455993 8.792350 8.603005 9.779310 34 H 2.953042 3.062193 4.298919 4.661930 5.985702 35 H 4.925153 5.327573 6.757427 6.302660 6.966197 36 H 1.085130 2.130343 4.480324 3.914339 4.953606 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485170 3.744689 4.035361 2.679222 2.147706 42 H 2.758859 4.154236 6.485825 6.219356 7.373310 43 H 3.083157 4.120395 6.095771 6.160567 7.452856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912496 13.227517 13.597612 12.712102 11.339831 33 H 11.050678 12.175318 12.169596 11.034330 9.786202 34 H 6.959043 8.217520 8.618600 7.865033 6.539949 35 H 8.147993 8.965660 8.753279 7.673246 6.706189 36 H 6.255368 7.325716 7.328353 6.259478 4.971782 37 H 2.922498 4.252458 5.282271 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736376 9.784410 8.718196 7.450012 43 H 8.519366 9.748363 10.033730 9.152577 7.834486 31 32 33 34 35 31 C 0.000000 32 H 15.004992 0.000000 33 H 13.458360 4.167036 0.000000 34 H 10.004908 5.503864 6.081114 0.000000 35 H 9.854959 7.875579 6.994393 4.191257 0.000000 36 H 8.646515 6.864660 4.863693 3.962578 5.180593 37 H 6.621872 9.745300 9.770704 5.004184 7.561237 38 H 4.582916 11.781662 11.257161 6.904001 8.592450 39 H 2.675718 14.045215 13.147588 9.022972 9.920005 40 H 2.676319 13.173713 11.220548 8.445999 7.759954 41 H 4.595836 10.704741 8.914438 6.102855 5.947831 42 H 11.093343 5.195740 2.573334 4.785477 6.273276 43 H 11.398829 4.810923 3.530594 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591558 2.279669 0.000000 39 H 8.314379 4.705799 2.453754 0.000000 40 H 6.591408 6.321141 4.956601 4.303256 0.000000 41 H 4.195574 4.776341 4.296312 4.955367 2.475281 42 H 2.491683 7.491123 8.824390 10.690390 8.998603 43 H 3.228095 6.971476 8.519725 10.598531 9.611496 41 42 43 41 H 0.000000 42 H 6.658533 0.000000 43 H 7.237174 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259077 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9210386637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868892808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000008 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3448 2647. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000000265 -0.000000124 2 9 -0.000000261 -0.000001654 0.000000040 3 9 -0.000001278 0.000001132 0.000000126 4 8 0.000001101 0.000000690 -0.000000122 5 1 0.000001204 0.000000779 -0.000000106 6 7 0.000000025 0.000002055 -0.000000037 7 7 0.000000886 0.000001435 -0.000000115 8 7 0.000000266 0.000001785 -0.000000079 9 7 0.000000055 -0.000000144 -0.000000029 10 7 -0.000000936 -0.000001951 0.000000110 11 6 0.000000636 0.000001545 -0.000000029 12 6 -0.000000300 0.000002099 0.000000008 13 6 0.000000197 0.000001711 -0.000000069 14 6 0.000000260 0.000000721 -0.000000039 15 6 -0.000000211 0.000000425 0.000000004 16 6 -0.000000031 -0.000000453 0.000000020 17 6 -0.000000486 -0.000001046 0.000000071 18 6 -0.000001305 -0.000000841 0.000000129 19 6 -0.000001457 -0.000000137 0.000000129 20 6 -0.000000992 0.000000396 0.000000077 21 6 0.000000063 0.000000555 0.000000002 22 6 0.000000422 0.000000091 -0.000000043 23 6 0.000001243 -0.000000707 -0.000000119 24 6 0.000000466 -0.000000586 -0.000000003 25 6 0.000000205 -0.000000850 -0.000000021 26 6 0.000000653 -0.000001225 -0.000000072 27 6 0.000000361 -0.000001509 0.000000002 28 6 -0.000000387 -0.000001461 0.000000036 29 6 -0.000000834 -0.000001062 0.000000075 30 6 -0.000000547 -0.000000839 0.000000059 31 6 -0.000000719 -0.000001698 0.000000169 32 1 0.000001005 0.000001437 -0.000000124 33 1 -0.000000740 0.000002367 0.000000039 34 1 0.000000589 -0.000000614 -0.000000051 35 1 -0.000001647 -0.000001323 0.000000179 36 1 -0.000000409 0.000000883 0.000000023 37 1 0.000001644 -0.000001051 -0.000000138 38 1 0.000001255 -0.000001279 -0.000000096 39 1 0.000000735 -0.000001776 -0.000000042 40 1 -0.000001449 -0.000001020 0.000000153 41 1 -0.000000922 -0.000000533 0.000000094 42 1 -0.000000324 0.000001896 0.000000002 43 1 0.000000676 0.000002025 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= -1.27D-11 DEPred=-5.30D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00202 0.00268 0.00933 0.01073 Eigenvalues --- 0.01181 0.01475 0.01540 0.01591 0.01807 Eigenvalues --- 0.01850 0.01895 0.01984 0.02055 0.02098 Eigenvalues --- 0.02109 0.02152 0.02158 0.02176 0.02190 Eigenvalues --- 0.02205 0.02212 0.02232 0.02261 0.02377 Eigenvalues --- 0.02456 0.02498 0.02569 0.02586 0.02684 Eigenvalues --- 0.02842 0.03419 0.04413 0.05182 0.05609 Eigenvalues --- 0.05696 0.06040 0.06640 0.07050 0.07476 Eigenvalues --- 0.07820 0.08241 0.09058 0.09878 0.12183 Eigenvalues --- 0.13070 0.14900 0.15789 0.15902 0.15963 Eigenvalues --- 0.15998 0.16001 0.16007 0.16016 0.16110 Eigenvalues --- 0.16657 0.17649 0.18180 0.20359 0.21121 Eigenvalues --- 0.21993 0.22295 0.22773 0.22947 0.23850 Eigenvalues --- 0.24005 0.24219 0.24468 0.24689 0.24985 Eigenvalues --- 0.25013 0.25067 0.25929 0.26331 0.27288 Eigenvalues --- 0.28931 0.29906 0.30597 0.31249 0.31778 Eigenvalues --- 0.32425 0.33248 0.34321 0.34838 0.34999 Eigenvalues --- 0.35053 0.35173 0.35253 0.35372 0.35400 Eigenvalues --- 0.35433 0.35484 0.35619 0.35725 0.35810 Eigenvalues --- 0.35964 0.36017 0.36330 0.39985 0.40521 Eigenvalues --- 0.42065 0.42562 0.43983 0.45802 0.46362 Eigenvalues --- 0.46665 0.47841 0.48347 0.48667 0.49691 Eigenvalues --- 0.50467 0.51233 0.52208 0.52528 0.53659 Eigenvalues --- 0.55340 0.56666 0.57527 0.58023 0.62023 Eigenvalues --- 0.64422 0.66054 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.58827498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51958094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.672107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728652 5.240379 7.314403 2 9 0 -1.080633 8.017132 3.887036 3 9 0 3.943632 9.708287 4.068820 4 8 0 3.113785 5.632456 4.849638 5 1 0 3.281575 5.418363 3.910203 6 7 0 5.204492 7.488153 0.927152 7 7 0 4.347988 6.049862 2.433570 8 7 0 4.956666 7.084276 3.061643 9 7 0 2.067645 7.504423 8.474064 10 7 0 -0.542254 9.411723 15.372968 11 6 0 4.520728 6.341030 1.156773 12 6 0 5.456272 7.929037 2.149065 13 6 0 4.961088 7.153270 4.512937 14 6 0 3.563059 6.915936 5.054266 15 6 0 2.450679 8.030462 4.956288 16 6 0 1.092903 7.559645 4.618234 17 6 0 0.153881 8.435565 4.211385 18 6 0 0.396629 9.854077 4.352624 19 6 0 1.686400 10.264982 4.332928 20 6 0 2.694096 9.394446 4.473628 21 6 0 3.120427 7.537257 6.307380 22 6 0 2.339126 6.871196 7.369671 23 6 0 1.068078 5.464911 8.880169 24 6 0 1.346615 6.719935 9.346406 25 6 0 0.942620 7.281764 10.650061 26 6 0 0.409674 6.470464 11.659766 27 6 0 0.024045 7.013107 12.874843 28 6 0 0.173758 8.386759 13.098839 29 6 0 0.711722 9.207176 12.101236 30 6 0 1.091741 8.653229 10.888888 31 6 0 -0.222129 8.953567 14.356540 32 1 0 4.140511 5.702661 0.372652 33 1 0 5.982681 8.833403 2.414477 34 1 0 0.856266 6.508245 4.715156 35 1 0 -0.442559 10.492154 4.624860 36 1 0 3.766621 8.309342 6.712135 37 1 0 0.510251 4.672835 9.357723 38 1 0 0.302061 5.402369 11.507446 39 1 0 -0.386295 6.377708 13.651224 40 1 0 0.828334 10.270516 12.276911 41 1 0 1.508710 9.282380 10.111803 42 1 0 5.361606 8.118896 4.807340 43 1 0 5.603851 6.362620 4.907849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949970 5.304365 0.000000 4 O 2.854363 4.920002 4.232105 0.000000 5 H 3.745908 5.077696 4.343608 0.978021 0.000000 6 N 7.611238 6.967319 4.048314 4.816696 4.108558 7 N 5.598100 5.954212 4.027607 2.744971 1.927816 8 N 5.648540 6.164452 2.987653 2.949731 2.510230 9 N 2.566248 5.587070 5.270912 4.211311 5.162761 10 N 9.354014 11.582805 12.165315 11.763926 12.726490 11 C 6.850076 6.452821 4.489040 4.014824 3.157245 12 C 6.914099 6.764572 3.023123 4.249073 3.759575 13 C 4.685724 6.135178 2.785779 2.416355 2.488766 14 C 3.358685 4.913139 2.985492 1.375151 1.905476 15 C 3.723788 3.689667 2.414871 2.490284 2.933896 16 C 3.612824 2.338419 3.611811 2.802065 3.142718 17 C 4.724176 1.343247 4.000295 4.126235 4.356224 18 C 5.642041 2.402799 3.561324 5.045002 5.309822 19 C 5.842741 3.592787 2.339821 4.874907 5.119863 20 C 5.124291 4.060746 1.350447 3.803957 4.058549 21 C 2.868237 4.872089 3.225242 2.398609 3.203457 22 C 1.742210 5.013648 4.638873 2.912926 3.868701 23 C 1.714175 6.005179 7.030230 4.523072 5.440799 24 C 2.542454 6.113834 6.597549 4.952416 5.915273 25 C 3.988949 7.097382 7.629339 6.409297 7.373510 26 C 4.704784 8.064027 8.977461 7.375115 8.331294 27 C 6.080027 9.110930 10.008656 8.709570 9.670546 28 C 6.765877 9.304162 9.874190 9.180374 10.144009 29 C 6.299475 8.491279 8.672719 8.434110 9.383617 30 C 4.982985 7.358652 7.467245 7.048849 7.997610 31 C 8.196645 10.546300 11.124763 10.608454 11.571497 32 H 7.363333 6.705819 5.453940 4.593745 3.651420 33 H 7.417268 7.261207 2.767669 4.940307 4.603876 34 H 3.020699 2.591159 4.493312 2.425177 2.778113 35 H 6.287205 2.660311 4.490245 6.026174 6.334293 36 H 3.732905 5.618046 2.995912 3.325779 4.055102 37 H 2.445764 6.606334 8.069472 5.293590 6.157233 38 H 4.432043 8.174318 9.334619 7.230846 8.160628 39 H 6.776563 9.925179 11.030117 9.501257 10.452803 40 H 7.123154 8.894486 8.797382 9.049822 9.978155 41 H 4.920527 6.859539 6.529004 6.602166 7.518877 42 H 5.269685 6.508437 2.254379 3.352144 3.524807 43 H 4.697669 6.961450 3.828026 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618405 6.149574 0.000000 10 N 15.665466 14.235329 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400102 12 C 1.323194 2.200122 1.340159 7.188095 14.596311 13 C 3.609606 2.432524 1.452940 4.917911 12.382554 14 C 4.478260 2.869538 2.437421 3.778571 11.382362 15 C 4.910349 3.726482 3.280993 3.577454 10.925783 16 C 5.525791 4.200926 4.192566 3.977512 11.034865 17 C 6.098562 5.142250 5.120022 4.764447 11.225793 18 C 6.359796 5.811029 5.489295 5.029855 11.069108 19 C 5.629127 5.334684 4.735789 4.991497 11.295018 20 C 4.744843 4.252463 3.528428 4.468570 11.369691 21 C 5.769974 4.327315 3.756564 2.409138 9.955588 22 C 7.077925 5.392143 5.045396 1.301677 8.877465 23 C 9.189882 7.256626 7.183224 2.307308 7.767041 24 C 9.292858 7.566012 7.256959 1.377057 6.865348 25 C 10.617962 8.979134 8.586946 2.459720 5.389566 26 C 11.798940 10.040414 9.745748 3.737196 4.831670 27 C 13.031118 11.342156 10.983382 4.876940 3.509228 28 C 13.200975 11.689022 11.194550 5.074827 2.595166 29 C 12.165533 10.800686 10.209823 4.230162 3.509776 30 C 10.840125 9.427251 8.869330 2.846668 4.832414 31 C 14.558301 13.094834 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146049 33 H 2.151142 3.228109 2.128609 7.335686 14.520045 34 H 5.849468 4.196173 4.458609 4.072984 11.134406 35 H 7.388251 6.890940 6.573348 5.481244 10.802736 36 H 6.017296 4.873331 4.030270 2.576588 9.736102 37 H 10.051689 8.035442 8.076279 3.350258 7.729683 38 H 11.845968 9.956103 9.789062 4.091128 5.632943 39 H 13.942454 12.180176 11.882158 5.839032 3.491987 40 H 12.478355 11.273564 10.588503 4.863004 3.493080 41 H 10.061605 8.801474 8.150142 2.481074 5.648277 42 H 3.934257 3.308037 2.069268 4.967154 12.172077 43 H 4.155992 2.792323 2.085213 5.150374 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612592 1.517844 0.000000 15 C 4.644955 4.113925 2.695956 1.577707 0.000000 16 C 5.021625 5.027150 3.890898 2.589625 1.476315 17 C 5.726001 5.711838 4.984421 3.826515 2.448320 18 C 6.289925 5.844779 5.306067 4.376215 2.812313 19 C 5.789541 4.943464 4.520923 3.906186 2.442495 20 C 4.864305 3.896234 3.188051 2.689842 1.467196 21 C 5.469969 4.785525 2.599135 1.467057 1.586588 22 C 6.606101 6.171739 3.887824 2.619373 2.679694 23 C 8.505247 8.404519 6.089237 4.792488 4.887789 24 C 8.791396 8.375734 6.051001 4.834615 4.712703 25 C 10.188737 9.646707 7.336817 6.189786 5.937494 26 C 11.279645 10.865037 8.500515 7.333138 7.178851 27 C 12.569209 12.057791 9.711617 8.584607 8.344283 28 C 12.872222 12.166019 9.907458 8.852448 8.462414 29 C 11.937529 11.099104 8.936326 7.939754 7.447073 30 C 10.574416 9.795820 7.607527 6.570267 6.118030 31 C 14.267232 13.502457 11.269575 10.247531 9.816351 32 H 1.080243 3.137454 4.463135 4.870626 5.411461 33 H 3.151358 1.079550 2.875767 4.061986 4.424992 34 H 5.110610 5.455596 4.160110 2.758249 2.217531 35 H 7.341231 6.891687 6.352958 5.386901 3.813214 36 H 5.941799 4.880693 2.756760 2.175212 2.211894 37 H 9.280215 9.329027 7.030965 5.733314 5.866136 38 H 11.216714 10.978581 8.584599 7.387051 7.378421 39 H 13.423544 12.993917 10.616228 9.476010 9.294188 40 H 12.358483 11.378647 9.331461 8.420126 7.825686 41 H 9.895270 8.989994 6.913706 5.949713 5.388315 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904382 3.175899 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741730 4.075267 3.659970 2.644533 22 C 3.097974 4.146965 4.666203 4.600614 3.857443 23 C 4.748960 5.608751 6.341474 6.640815 6.123952 24 C 4.808856 5.543865 5.971866 6.149616 5.719500 25 C 6.040095 6.588620 6.824413 7.025594 6.758656 26 C 7.157953 7.707492 8.052536 8.349309 8.087573 27 C 8.343426 8.780418 8.991004 9.289910 9.131285 28 C 8.570275 8.887610 8.871244 9.091590 9.042223 29 C 7.671700 7.947095 7.781951 7.900352 7.883228 30 C 6.365299 6.746555 6.681913 6.777314 6.653759 31 C 9.925066 10.165327 10.063405 10.287619 10.313617 32 H 5.546284 6.172346 6.862294 6.520830 5.704331 33 H 5.512616 6.112451 6.000180 4.918120 3.920416 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477821 4.395631 4.394354 3.716514 2.708999 37 H 5.579957 6.385134 7.204804 7.609468 7.135628 38 H 7.262266 7.902831 8.427225 8.776965 8.434045 39 H 9.229297 9.676628 9.958016 10.307163 10.139911 40 H 8.128601 8.299074 7.946956 7.990192 8.070923 41 H 5.772350 6.112904 5.893361 5.864511 5.762528 42 H 4.309332 5.251270 5.279073 4.282277 2.975567 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295023 7.319067 9.048437 9.453515 10.878658 33 H 5.002718 6.455981 8.792340 8.602993 9.779297 34 H 2.953044 3.062198 4.298923 4.661944 5.985723 35 H 4.925156 5.327580 6.757430 6.302680 6.966231 36 H 1.085130 2.130343 4.480324 3.914336 4.953601 37 H 4.931788 3.482805 1.080098 2.211391 2.943398 38 H 6.288213 4.840275 2.737385 2.738095 2.162764 39 H 8.220322 6.865083 5.070637 4.653123 3.404455 40 H 6.954113 6.157830 5.889751 4.632829 3.404753 41 H 4.485167 3.744688 4.035362 2.679222 2.147706 42 H 2.758860 4.154236 6.485828 6.219354 7.373304 43 H 3.083156 4.120393 6.095773 6.160561 7.452845 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912498 13.227522 13.597622 12.712116 11.339844 33 H 11.050667 12.175305 12.169579 11.034310 9.786184 34 H 6.959057 8.217540 8.618629 7.865068 6.539982 35 H 8.148018 8.965696 8.753334 7.673314 6.706249 36 H 6.255367 7.325713 7.328345 6.259467 4.971771 37 H 2.922497 4.252458 5.282273 5.303555 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736371 9.784399 8.718182 7.449999 43 H 8.519359 9.748351 10.033711 9.152553 7.834465 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458342 4.167036 0.000000 34 H 10.004939 5.503869 6.081087 0.000000 35 H 9.855021 7.875598 6.994352 4.191257 0.000000 36 H 8.646507 6.864665 4.863684 3.962580 5.180597 37 H 6.621874 9.745298 9.770695 5.004186 7.561238 38 H 4.582916 11.781659 11.257154 6.904006 8.592460 39 H 2.675719 14.045217 13.147577 9.022987 9.920035 40 H 2.676319 13.173731 11.220525 8.446040 7.760037 41 H 4.595836 10.704757 8.914417 6.102893 5.947903 42 H 11.093331 5.195740 2.573334 4.785476 6.273275 43 H 11.398807 4.810917 3.530607 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591561 2.279664 0.000000 39 H 8.314378 4.705798 2.453753 0.000000 40 H 6.591393 6.321144 4.956601 4.303257 0.000000 41 H 4.195559 4.776344 4.296313 4.955367 2.475281 42 H 2.491684 7.491126 8.824394 10.690388 8.998584 43 H 3.228093 6.971479 8.519726 10.598522 9.611466 41 42 43 41 H 0.000000 42 H 6.658516 0.000000 43 H 7.237148 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204262766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862769104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000015 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2423 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1749 1298. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000000347 -0.000000133 2 9 -0.000000236 -0.000001663 0.000000070 3 9 -0.000001073 0.000001208 0.000000040 4 8 0.000001108 0.000000699 -0.000000122 5 1 0.000001217 0.000000766 -0.000000123 6 7 0.000000017 0.000001954 -0.000000065 7 7 0.000000741 0.000001547 -0.000000155 8 7 0.000000184 0.000001764 0.000000006 9 7 -0.000000002 -0.000000182 0.000000041 10 7 -0.000000931 -0.000002029 -0.000000074 11 6 0.000000614 0.000001600 -0.000000085 12 6 -0.000000105 0.000002014 0.000000027 13 6 0.000000222 0.000001684 0.000000003 14 6 0.000000196 0.000000751 -0.000000124 15 6 -0.000000105 0.000000212 0.000000062 16 6 -0.000000029 -0.000000454 -0.000000001 17 6 -0.000000498 -0.000000916 0.000000024 18 6 -0.000001187 -0.000000864 0.000000191 19 6 -0.000001698 -0.000000165 0.000000124 20 6 -0.000001180 0.000000491 0.000000067 21 6 0.000000054 0.000000542 -0.000000016 22 6 0.000000421 0.000000111 0.000000059 23 6 0.000001325 -0.000000686 -0.000000084 24 6 0.000000470 -0.000000519 -0.000000077 25 6 0.000000219 -0.000000859 0.000000023 26 6 0.000000739 -0.000001170 -0.000000144 27 6 0.000000387 -0.000001667 -0.000000054 28 6 -0.000000358 -0.000001567 -0.000000173 29 6 -0.000000810 -0.000000971 -0.000000049 30 6 -0.000000569 -0.000000948 0.000000012 31 6 -0.000000830 -0.000001447 0.000000686 32 1 0.000000980 0.000001465 -0.000000132 33 1 -0.000000723 0.000002391 0.000000038 34 1 0.000000575 -0.000000639 -0.000000044 35 1 -0.000001594 -0.000001352 0.000000187 36 1 -0.000000386 0.000000945 0.000000052 37 1 0.000001639 -0.000001056 -0.000000147 38 1 0.000001264 -0.000001278 -0.000000082 39 1 0.000000717 -0.000001773 0.000000011 40 1 -0.000001488 -0.000000989 0.000000179 41 1 -0.000000939 -0.000000523 0.000000092 42 1 -0.000000310 0.000001910 -0.000000001 43 1 0.000000699 0.000002011 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000066 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= -4.09D-11 DEPred=-7.67D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00227 0.00344 0.00931 0.01076 Eigenvalues --- 0.01188 0.01470 0.01536 0.01589 0.01806 Eigenvalues --- 0.01852 0.01896 0.01986 0.02053 0.02098 Eigenvalues --- 0.02109 0.02152 0.02158 0.02185 0.02190 Eigenvalues --- 0.02206 0.02212 0.02235 0.02260 0.02378 Eigenvalues --- 0.02456 0.02483 0.02565 0.02585 0.02693 Eigenvalues --- 0.02811 0.03423 0.04478 0.05165 0.05580 Eigenvalues --- 0.05685 0.06031 0.06608 0.07036 0.07478 Eigenvalues --- 0.07792 0.08208 0.09060 0.09898 0.12271 Eigenvalues --- 0.12978 0.14862 0.15798 0.15896 0.15962 Eigenvalues --- 0.15997 0.16001 0.16006 0.16017 0.16109 Eigenvalues --- 0.16650 0.17619 0.18138 0.20331 0.21134 Eigenvalues --- 0.21991 0.22256 0.22768 0.22951 0.23862 Eigenvalues --- 0.24005 0.24212 0.24510 0.24660 0.24989 Eigenvalues --- 0.25011 0.25058 0.25936 0.26390 0.27312 Eigenvalues --- 0.28741 0.29909 0.30626 0.30975 0.31657 Eigenvalues --- 0.32399 0.33254 0.34335 0.34838 0.34996 Eigenvalues --- 0.35055 0.35186 0.35246 0.35371 0.35400 Eigenvalues --- 0.35434 0.35481 0.35619 0.35707 0.35794 Eigenvalues --- 0.35965 0.36003 0.36317 0.40077 0.40548 Eigenvalues --- 0.42073 0.42560 0.43872 0.45810 0.46432 Eigenvalues --- 0.46656 0.47816 0.48274 0.48729 0.49667 Eigenvalues --- 0.50535 0.51224 0.52201 0.52418 0.53640 Eigenvalues --- 0.55199 0.56641 0.57503 0.58089 0.62188 Eigenvalues --- 0.64436 0.65935 1.28297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.64475549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46881607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90541 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 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 0.000220 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.075730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728702 5.240355 7.314422 2 9 0 -1.080633 8.017169 3.887106 3 9 0 3.943651 9.708275 4.068820 4 8 0 3.113778 5.632449 4.849628 5 1 0 3.281546 5.418366 3.910188 6 7 0 5.204486 7.488156 0.927135 7 7 0 4.347934 6.049883 2.433543 8 7 0 4.956652 7.084270 3.061624 9 7 0 2.067662 7.504414 8.474064 10 7 0 -0.542335 9.411747 15.372924 11 6 0 4.520680 6.341056 1.156748 12 6 0 5.456288 7.929019 2.149051 13 6 0 4.961091 7.153248 4.512919 14 6 0 3.563066 6.915923 5.054261 15 6 0 2.450695 8.030461 4.956305 16 6 0 1.092910 7.559658 4.618267 17 6 0 0.153890 8.435589 4.211437 18 6 0 0.396654 9.854098 4.352680 19 6 0 1.686428 10.264990 4.332965 20 6 0 2.694118 9.394445 4.473645 21 6 0 3.120454 7.537241 6.307385 22 6 0 2.339156 6.871180 7.369678 23 6 0 1.068121 5.464891 8.880184 24 6 0 1.346638 6.719924 9.346410 25 6 0 0.942626 7.281760 10.650056 26 6 0 0.409715 6.470458 11.659777 27 6 0 0.024065 7.013107 12.874844 28 6 0 0.173720 8.386770 13.098814 29 6 0 0.711651 9.207190 12.101195 30 6 0 1.091691 8.653236 10.888857 31 6 0 -0.222190 8.953586 14.356504 32 1 0 4.140436 5.702709 0.372623 33 1 0 5.982731 8.833364 2.414470 34 1 0 0.856264 6.508259 4.715190 35 1 0 -0.442524 10.492181 4.624934 36 1 0 3.766661 8.309316 6.712137 37 1 0 0.510301 4.672813 9.357743 38 1 0 0.302147 5.402355 11.507477 39 1 0 -0.386248 6.377706 13.651238 40 1 0 0.828217 10.270539 12.276849 41 1 0 1.508633 9.282389 10.111760 42 1 0 5.361622 8.118867 4.807326 43 1 0 5.603850 6.362587 4.907816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229680 0.000000 3 F 5.949978 5.304365 0.000000 4 O 2.854362 4.920002 4.232104 0.000000 5 H 3.745908 5.077688 4.343601 0.978022 0.000000 6 N 7.611249 6.967353 4.048310 4.816706 4.108568 7 N 5.598097 5.954191 4.027580 2.744969 1.927816 8 N 5.648537 6.164457 2.987644 2.949733 2.510234 9 N 2.566248 5.587027 5.270913 4.211312 5.162759 10 N 9.354013 11.582687 12.165310 11.763928 12.726487 11 C 6.850082 6.452822 4.489019 4.014830 3.157251 12 C 6.914106 6.764609 3.023133 4.249082 3.759585 13 C 4.685714 6.135180 2.785780 2.416354 2.488769 14 C 3.358682 4.913138 2.985493 1.375151 1.905475 15 C 3.723799 3.689667 2.414872 2.490285 2.933891 16 C 3.612845 2.338419 3.611811 2.802065 3.142712 17 C 4.724200 1.343247 4.000295 4.126235 4.356216 18 C 5.642064 2.402799 3.561325 5.045001 5.309814 19 C 5.842759 3.592787 2.339821 4.874906 5.119855 20 C 5.124305 4.060747 1.350447 3.803957 4.058541 21 C 2.868237 4.872085 3.225247 2.398610 3.203456 22 C 1.742211 5.013637 4.638877 2.912928 3.868701 23 C 1.714175 6.005173 7.030236 4.523071 5.440798 24 C 2.542454 6.113795 6.597551 4.952416 5.915271 25 C 3.988948 7.097317 7.629339 6.409298 7.373508 26 C 4.704784 8.063986 8.977461 7.375117 8.331293 27 C 6.080027 9.110869 10.008654 8.709571 9.670545 28 C 6.765876 9.304062 9.874186 9.180375 10.144006 29 C 6.299474 8.491154 8.672714 8.434110 9.383611 30 C 4.982983 7.358539 7.467241 7.048849 7.997604 31 C 8.196645 10.546190 11.124758 10.608455 11.571494 32 H 7.363342 6.705809 5.453912 4.593750 3.651425 33 H 7.417277 7.261263 2.767704 4.940318 4.603887 34 H 3.020718 2.591158 4.493312 2.425177 2.778109 35 H 6.287229 2.660312 4.490245 6.026173 6.334285 36 H 3.732900 5.618043 2.995920 3.325780 4.055102 37 H 2.445765 6.606334 8.069478 5.293590 6.157232 38 H 4.432044 8.174313 9.334620 7.230848 8.160630 39 H 6.776564 9.925135 11.030116 9.501259 10.452804 40 H 7.123153 8.894334 8.797376 9.049822 9.978147 41 H 4.920525 6.859402 6.528998 6.602165 7.518869 42 H 5.269674 6.508440 2.254385 3.352143 3.524808 43 H 4.697651 6.961451 3.828028 2.595563 2.698131 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172886 6.618398 6.149577 0.000000 10 N 15.665470 14.235323 13.682986 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804730 15.400094 12 C 1.323194 2.200122 1.340159 7.188106 14.596327 13 C 3.609605 2.432525 1.452940 4.917918 12.382577 14 C 4.478268 2.869530 2.437422 3.778572 11.382366 15 C 4.910363 3.726463 3.280992 3.577439 10.925755 16 C 5.525815 4.200907 4.192569 3.977482 11.034804 17 C 6.098589 5.142227 5.120025 4.764410 11.225702 18 C 6.359819 5.811002 5.489295 5.029820 11.069017 19 C 5.629141 5.334655 4.735785 4.991475 11.294959 20 C 4.744852 4.252436 3.528423 4.468558 11.369661 21 C 5.769981 4.327307 3.756563 2.409139 9.955591 22 C 7.077933 5.392137 5.045396 1.301677 8.877466 23 C 9.189892 7.256622 7.183224 2.307308 7.767040 24 C 9.292866 7.566006 7.256960 1.377057 6.865348 25 C 10.617968 8.979127 8.586950 2.459720 5.389566 26 C 11.798947 10.040410 9.745750 3.737194 4.831670 27 C 13.031124 11.342151 10.983386 4.876939 3.509228 28 C 13.200980 11.689015 11.194557 5.074827 2.595167 29 C 12.165536 10.800677 10.209832 4.230164 3.509776 30 C 10.840129 9.427242 8.869337 2.846671 4.832415 31 C 14.558306 13.094828 12.565391 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554290 16.146031 33 H 2.151142 3.228109 2.128609 7.335704 14.520073 34 H 5.849495 4.196162 4.458615 4.072953 11.134343 35 H 7.388275 6.890913 6.573347 5.481204 10.802620 36 H 6.017300 4.873323 4.030268 2.576597 9.736119 37 H 10.051700 8.035439 8.076278 3.350258 7.729679 38 H 11.845975 9.956101 9.789059 4.091123 5.632944 39 H 13.942461 12.180173 11.882160 5.839030 3.491986 40 H 12.478357 11.273553 10.588515 4.863007 3.493081 41 H 10.061607 8.801462 8.150152 2.481079 5.648278 42 H 3.934256 3.308036 2.069267 4.967161 12.172103 43 H 4.155986 2.792335 2.085214 5.150390 12.513650 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054393 3.612602 1.517843 0.000000 15 C 4.644950 4.113945 2.695956 1.577706 0.000000 16 C 5.021625 5.027178 3.890899 2.589624 1.476315 17 C 5.725998 5.711871 4.984423 3.826515 2.448320 18 C 6.289916 5.844810 5.306068 4.376214 2.812312 19 C 5.789525 4.943489 4.520923 3.906186 2.442495 20 C 4.864290 3.896253 3.188051 2.689842 1.467197 21 C 5.469968 4.785535 2.599134 1.467058 1.586587 22 C 6.606102 6.171748 3.887824 2.619373 2.679691 23 C 8.505251 8.404527 6.089234 4.792487 4.887790 24 C 8.791396 8.375744 6.051006 4.834615 4.712693 25 C 10.188734 9.646718 7.336827 6.189787 5.937477 26 C 11.279645 10.865045 8.500518 7.333137 7.178841 27 C 12.569207 12.057801 9.711625 8.584608 8.344268 28 C 12.872215 12.166032 9.907476 8.852450 8.462389 29 C 11.937518 11.099120 8.936350 7.939757 7.447041 30 C 10.574407 9.795835 7.607549 6.570270 6.117999 31 C 14.267224 13.502472 11.269596 10.247534 9.816325 32 H 1.080243 3.137455 4.463137 4.870624 5.411450 33 H 3.151358 1.079550 2.875766 4.062001 4.425025 34 H 5.110617 5.455625 4.160111 2.758248 2.217531 35 H 7.341222 6.891718 6.352958 5.386900 3.813213 36 H 5.941796 4.880698 2.756759 2.175212 2.211893 37 H 9.280220 9.329035 7.030960 5.733312 5.866139 38 H 11.216718 10.978585 8.584592 7.387048 7.378419 39 H 13.423545 12.993925 10.616232 9.476010 9.294176 40 H 12.358469 11.378666 9.331493 8.420132 7.825647 41 H 9.895256 8.990012 6.913734 5.949718 5.388276 42 H 4.146627 2.666726 1.086057 2.177809 2.916077 43 H 3.904386 3.175888 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639045 3.741728 4.075265 3.659971 2.644536 22 C 3.097966 4.146957 4.666197 4.600612 3.857443 23 C 4.748958 5.608749 6.341475 6.640818 6.123957 24 C 4.808832 5.543834 5.971838 6.149600 5.719493 25 C 6.040057 6.588569 6.824365 7.025564 6.758640 26 C 7.157931 7.707461 8.052506 8.349290 8.087564 27 C 8.343393 8.780372 8.990958 9.289881 9.131270 28 C 8.570221 8.887533 8.871167 9.091540 9.042198 29 C 7.671631 7.946996 7.781850 7.900287 7.883194 30 C 6.365234 6.746464 6.681822 6.777255 6.653728 31 C 9.925008 10.165242 10.063319 10.287563 10.313589 32 H 5.546275 6.172331 6.862273 6.520804 5.704309 33 H 5.512658 6.112503 6.000234 4.918170 3.920457 34 H 1.082050 2.112272 3.396658 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477819 4.395629 4.394352 3.716516 2.709003 37 H 5.579958 6.385137 7.204809 7.609475 7.135634 38 H 7.262263 7.902828 8.427222 8.776963 8.434044 39 H 9.229273 9.676594 9.957983 10.307142 10.139900 40 H 8.128518 8.298953 7.946831 7.990110 8.070881 41 H 5.772269 6.112790 5.893246 5.864434 5.762488 42 H 4.309334 5.251273 5.279076 4.282280 2.975570 43 H 4.676045 5.872337 6.293942 5.559262 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279689 5.973829 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270205 2.794400 29 C 6.493020 5.522044 4.950432 3.765441 2.422072 30 C 5.133343 4.137210 3.768403 2.486330 1.400068 31 C 8.829928 7.727396 6.620119 5.705394 4.229604 32 H 6.295019 7.319065 9.048440 9.453511 10.878650 33 H 5.002734 6.455997 8.792352 8.603009 9.779316 34 H 2.953040 3.062187 4.298916 4.661916 5.985683 35 H 4.925153 5.327571 6.757430 6.302647 6.966172 36 H 1.085130 2.130344 4.480324 3.914341 4.953610 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288208 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070638 4.653123 3.404455 40 H 6.954119 6.157832 5.889748 4.632829 3.404753 41 H 4.485174 3.744690 4.035358 2.679222 2.147706 42 H 2.758858 4.154235 6.485823 6.219358 7.373315 43 H 3.083156 4.120395 6.095769 6.160572 7.452866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912496 13.227516 13.597608 12.712095 11.339825 33 H 11.050680 12.175322 12.169603 11.034341 9.786212 34 H 6.959032 8.217504 8.618574 7.864999 6.539917 35 H 8.147981 8.965639 8.753237 7.673188 6.706137 36 H 6.255368 7.325718 7.328360 6.259489 4.971793 37 H 2.922500 4.252458 5.282270 5.303550 4.304194 38 H 1.084256 2.131090 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736378 9.784419 8.718211 7.450025 43 H 8.519369 9.748369 10.033746 9.152599 7.834506 31 32 33 34 35 31 C 0.000000 32 H 15.004987 0.000000 33 H 13.458368 4.167036 0.000000 34 H 10.004880 5.503870 6.081125 0.000000 35 H 9.854912 7.875577 6.994406 4.191256 0.000000 36 H 8.646523 6.864659 4.863696 3.962576 5.180594 37 H 6.621871 9.745303 9.770707 5.004183 7.561243 38 H 4.582917 11.781666 11.257159 6.904001 8.592455 39 H 2.675719 14.045216 13.147589 9.022962 9.919992 40 H 2.676320 13.173703 11.220562 8.445959 7.759879 41 H 4.595837 10.704732 8.914451 6.102814 5.947762 42 H 11.093354 5.195739 2.573333 4.785477 6.273276 43 H 11.398847 4.810925 3.530590 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591553 2.279675 0.000000 39 H 8.314379 4.705801 2.453754 0.000000 40 H 6.591423 6.321138 4.956601 4.303257 0.000000 41 H 4.195592 4.776337 4.296312 4.955367 2.475281 42 H 2.491681 7.491121 8.824383 10.690389 8.998623 43 H 3.228094 6.971472 8.519719 10.598534 9.611524 41 42 43 41 H 0.000000 42 H 6.658552 0.000000 43 H 7.237200 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259083 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9213694500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8872200587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000017 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3239. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1699 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3239. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001313 -0.000000283 -0.000000124 2 9 -0.000000245 -0.000001632 0.000000051 3 9 -0.000001195 0.000001071 0.000000083 4 8 0.000001041 0.000000625 -0.000000185 5 1 0.000001175 0.000000796 -0.000000061 6 7 0.000000054 0.000002146 -0.000000094 7 7 0.000000875 0.000001300 0.000000024 8 7 0.000000336 0.000001703 -0.000000117 9 7 0.000000104 -0.000000071 0.000000021 10 7 -0.000000970 -0.000001863 0.000000265 11 6 0.000000692 0.000001715 0.000000054 12 6 -0.000000396 0.000002107 -0.000000170 13 6 0.000000209 0.000001740 -0.000000145 14 6 0.000000398 0.000000883 0.000000037 15 6 -0.000000261 0.000000267 -0.000000108 16 6 -0.000000007 -0.000000475 0.000000037 17 6 -0.000000585 -0.000001056 0.000000077 18 6 -0.000001387 -0.000000767 0.000000051 19 6 -0.000001419 -0.000000108 0.000000155 20 6 -0.000000972 0.000000345 0.000000247 21 6 0.000000057 0.000000605 -0.000000002 22 6 0.000000343 0.000000072 -0.000000067 23 6 0.000001117 -0.000000743 -0.000000155 24 6 0.000000568 -0.000000611 -0.000000014 25 6 0.000000172 -0.000000890 -0.000000037 26 6 0.000000638 -0.000001281 0.000000016 27 6 0.000000314 -0.000001431 0.000000057 28 6 -0.000000412 -0.000001330 0.000000160 29 6 -0.000000866 -0.000001098 0.000000195 30 6 -0.000000566 -0.000000717 0.000000101 31 6 -0.000000584 -0.000001969 -0.000000311 32 1 0.000001027 0.000001432 -0.000000072 33 1 -0.000000754 0.000002337 0.000000045 34 1 0.000000614 -0.000000605 -0.000000059 35 1 -0.000001652 -0.000001362 0.000000181 36 1 -0.000000410 0.000000857 0.000000020 37 1 0.000001661 -0.000001024 -0.000000149 38 1 0.000001235 -0.000001250 -0.000000103 39 1 0.000000735 -0.000001757 -0.000000088 40 1 -0.000001409 -0.000001070 0.000000147 41 1 -0.000000889 -0.000000544 0.000000113 42 1 -0.000000315 0.000001887 0.000000006 43 1 0.000000614 0.000002049 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000883 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 0.000000070 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= 2.05D-11 DEPred=-3.08D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00128 0.00167 0.00292 0.00973 0.01076 Eigenvalues --- 0.01192 0.01476 0.01550 0.01590 0.01808 Eigenvalues --- 0.01850 0.01896 0.01992 0.02052 0.02098 Eigenvalues --- 0.02110 0.02152 0.02158 0.02188 0.02205 Eigenvalues --- 0.02211 0.02213 0.02233 0.02264 0.02387 Eigenvalues --- 0.02455 0.02494 0.02565 0.02597 0.02706 Eigenvalues --- 0.02812 0.03439 0.04678 0.05208 0.05562 Eigenvalues --- 0.05728 0.06017 0.06642 0.07141 0.07530 Eigenvalues --- 0.07923 0.08276 0.09056 0.09867 0.12241 Eigenvalues --- 0.13023 0.14959 0.15810 0.15909 0.15964 Eigenvalues --- 0.15999 0.16001 0.16007 0.16019 0.16110 Eigenvalues --- 0.16669 0.17678 0.18166 0.20250 0.21108 Eigenvalues --- 0.21999 0.22328 0.22801 0.22949 0.23853 Eigenvalues --- 0.24014 0.24219 0.24531 0.24684 0.24990 Eigenvalues --- 0.25013 0.25079 0.25949 0.26431 0.27379 Eigenvalues --- 0.28716 0.30001 0.30653 0.31121 0.31830 Eigenvalues --- 0.32399 0.33253 0.34354 0.34855 0.34991 Eigenvalues --- 0.35066 0.35183 0.35253 0.35371 0.35411 Eigenvalues --- 0.35444 0.35485 0.35645 0.35718 0.35799 Eigenvalues --- 0.35967 0.36019 0.36382 0.40039 0.40801 Eigenvalues --- 0.42143 0.42563 0.43891 0.45807 0.46450 Eigenvalues --- 0.46661 0.47831 0.48339 0.48833 0.49687 Eigenvalues --- 0.50647 0.51194 0.52249 0.52505 0.53659 Eigenvalues --- 0.55185 0.56650 0.57559 0.58088 0.62251 Eigenvalues --- 0.64458 0.66548 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.22101049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47549 0.52451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-3.13198 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00900 0.00000 -0.00000 0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D94 -0.00641 0.00000 0.00000 -0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000024 0.000004 NO Predicted change in Energy=-2.963929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728676 5.240367 7.314412 2 9 0 -1.080635 8.017149 3.887078 3 9 0 3.943638 9.708281 4.068814 4 8 0 3.113783 5.632452 4.849632 5 1 0 3.281563 5.418364 3.910195 6 7 0 5.204491 7.488154 0.927142 7 7 0 4.347962 6.049873 2.433556 8 7 0 4.956660 7.084274 3.061633 9 7 0 2.067656 7.504418 8.474064 10 7 0 -0.542297 9.411737 15.372943 11 6 0 4.520705 6.341042 1.156760 12 6 0 5.456281 7.929028 2.149057 13 6 0 4.961090 7.153261 4.512927 14 6 0 3.563063 6.915930 5.054263 15 6 0 2.450688 8.030460 4.956296 16 6 0 1.092906 7.559649 4.618251 17 6 0 0.153884 8.435576 4.211416 18 6 0 0.396639 9.854086 4.352660 19 6 0 1.686411 10.264985 4.332952 20 6 0 2.694106 9.394445 4.473637 21 6 0 3.120442 7.537249 6.307382 22 6 0 2.339142 6.871188 7.369674 23 6 0 1.068099 5.464901 8.880176 24 6 0 1.346628 6.719929 9.346407 25 6 0 0.942623 7.281762 10.650058 26 6 0 0.409691 6.470462 11.659770 27 6 0 0.024051 7.013108 12.874841 28 6 0 0.173738 8.386765 13.098825 29 6 0 0.711690 9.207183 12.101216 30 6 0 1.091720 8.653232 10.888873 31 6 0 -0.222161 8.953577 14.356520 32 1 0 4.140475 5.702683 0.372637 33 1 0 5.982706 8.833384 2.414472 34 1 0 0.856267 6.508250 4.715171 35 1 0 -0.442543 10.492165 4.624910 36 1 0 3.766641 8.309330 6.712135 37 1 0 0.510274 4.672825 9.357731 38 1 0 0.302098 5.402363 11.507458 39 1 0 -0.386279 6.377709 13.651227 40 1 0 0.828282 10.270527 12.276881 41 1 0 1.508679 9.282383 10.111783 42 1 0 5.361613 8.118884 4.807331 43 1 0 5.603852 6.362607 4.907833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229662 0.000000 3 F 5.949976 5.304364 0.000000 4 O 2.854363 4.920003 4.232105 0.000000 5 H 3.745908 5.077695 4.343604 0.978021 0.000000 6 N 7.611244 6.967343 4.048311 4.816702 4.108563 7 N 5.598098 5.954206 4.027592 2.744970 1.927816 8 N 5.648539 6.164458 2.987648 2.949732 2.510232 9 N 2.566248 5.587045 5.270915 4.211312 5.162760 10 N 9.354014 11.582737 12.165315 11.763927 12.726489 11 C 6.850079 6.452828 4.489028 4.014827 3.157248 12 C 6.914103 6.764596 3.023128 4.249078 3.759580 13 C 4.685720 6.135180 2.785781 2.416355 2.488768 14 C 3.358684 4.913139 2.985493 1.375151 1.905476 15 C 3.723792 3.689667 2.414872 2.490284 2.933893 16 C 3.612832 2.338419 3.611810 2.802065 3.142716 17 C 4.724183 1.343247 4.000294 4.126236 4.356223 18 C 5.642047 2.402799 3.561325 5.045002 5.309820 19 C 5.842745 3.592786 2.339821 4.874906 5.119860 20 C 5.124297 4.060747 1.350447 3.803957 4.058546 21 C 2.868237 4.872086 3.225247 2.398609 3.203457 22 C 1.742211 5.013640 4.638878 2.912927 3.868701 23 C 1.714175 6.005169 7.030235 4.523072 5.440799 24 C 2.542454 6.113809 6.597552 4.952417 5.915272 25 C 3.988948 7.097342 7.629342 6.409298 7.373509 26 C 4.704784 8.063997 8.977464 7.375117 8.331294 27 C 6.080027 9.110889 10.008658 8.709571 9.670546 28 C 6.765877 9.304104 9.874191 9.180375 10.144008 29 C 6.299474 8.491211 8.672719 8.434110 9.383614 30 C 4.982984 7.358591 7.467246 7.048849 7.997607 31 C 8.196645 10.546236 11.124763 10.608455 11.571496 32 H 7.363337 6.705821 5.453924 4.593747 3.651422 33 H 7.417274 7.261240 2.767687 4.940313 4.603882 34 H 3.020708 2.591159 4.493311 2.425177 2.778111 35 H 6.287208 2.660312 4.490245 6.026173 6.334291 36 H 3.732903 5.618043 2.995921 3.325780 4.055102 37 H 2.445764 6.606326 8.069477 5.293591 6.157233 38 H 4.432044 8.174304 9.334622 7.230848 8.160630 39 H 6.776564 9.925145 11.030120 9.501259 10.452804 40 H 7.123154 8.894407 8.797382 9.049822 9.978151 41 H 4.920526 6.859469 6.529004 6.602165 7.518873 42 H 5.269681 6.508439 2.254383 3.352144 3.524808 43 H 4.697662 6.961452 3.828028 2.595564 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618401 6.149576 0.000000 10 N 15.665469 14.235326 13.682981 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400098 12 C 1.323194 2.200122 1.340159 7.188101 14.596320 13 C 3.609606 2.432524 1.452940 4.917914 12.382566 14 C 4.478264 2.869534 2.437422 3.778572 11.382364 15 C 4.910357 3.726472 3.280993 3.577447 10.925769 16 C 5.525805 4.200917 4.192569 3.977497 11.034832 17 C 6.098582 5.142243 5.120027 4.764425 11.225740 18 C 6.359815 5.811020 5.489299 5.029831 11.069052 19 C 5.629140 5.334673 4.735790 4.991482 11.294981 20 C 4.744850 4.252450 3.528427 4.468564 11.369674 21 C 5.769978 4.327311 3.756564 2.409139 9.955590 22 C 7.077930 5.392140 5.045396 1.301677 8.877466 23 C 9.189888 7.256624 7.183224 2.307308 7.767040 24 C 9.292863 7.566009 7.256960 1.377057 6.865348 25 C 10.617966 8.979131 8.586949 2.459720 5.389566 26 C 11.798945 10.040413 9.745750 3.737195 4.831670 27 C 13.031122 11.342154 10.983385 4.876940 3.509229 28 C 13.200978 11.689019 11.194554 5.074827 2.595166 29 C 12.165535 10.800681 10.209827 4.230163 3.509776 30 C 10.840128 9.427246 8.869333 2.846669 4.832415 31 C 14.558304 13.094831 12.565388 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554294 16.146040 33 H 2.151142 3.228109 2.128609 7.335696 14.520060 34 H 5.849481 4.196167 4.458612 4.072971 11.134376 35 H 7.388272 6.890931 6.573352 5.481215 10.802661 36 H 6.017299 4.873327 4.030270 2.576592 9.736110 37 H 10.051695 8.035441 8.076279 3.350258 7.729681 38 H 11.845973 9.956103 9.789062 4.091126 5.632944 39 H 13.942458 12.180175 11.882161 5.839032 3.491987 40 H 12.478356 11.273558 10.588508 4.863005 3.493080 41 H 10.061606 8.801467 8.150146 2.481076 5.648278 42 H 3.934257 3.308036 2.069268 4.967157 12.172090 43 H 4.155989 2.792330 2.085213 5.150381 12.513628 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054393 3.612598 1.517844 0.000000 15 C 4.644952 4.113936 2.695956 1.577706 0.000000 16 C 5.021627 5.027166 3.890899 2.589625 1.476315 17 C 5.726005 5.711859 4.984423 3.826515 2.448320 18 C 6.289927 5.844801 5.306068 4.376214 2.812313 19 C 5.789538 4.943482 4.520923 3.906185 2.442494 20 C 4.864300 3.896246 3.188051 2.689842 1.467197 21 C 5.469969 4.785531 2.599135 1.467058 1.586588 22 C 6.606102 6.171745 3.887825 2.619373 2.679693 23 C 8.505249 8.404524 6.089236 4.792488 4.887789 24 C 8.791396 8.375740 6.051004 4.834616 4.712698 25 C 10.188736 9.646714 7.336822 6.189787 5.937486 26 C 11.279645 10.865042 8.500518 7.333138 7.178845 27 C 12.569208 12.057798 9.711622 8.584608 8.344275 28 C 12.872219 12.166027 9.907467 8.852449 8.462401 29 C 11.937524 11.099112 8.936337 7.939755 7.447058 30 C 10.574412 9.795828 7.607537 6.570269 6.118015 31 C 14.267228 13.502466 11.269586 10.247533 9.816338 32 H 1.080243 3.137454 4.463136 4.870625 5.411456 33 H 3.151358 1.079550 2.875766 4.061994 4.425010 34 H 5.110613 5.455611 4.160111 2.758249 2.217531 35 H 7.341235 6.891709 6.352958 5.386899 3.813213 36 H 5.941798 4.880697 2.756759 2.175212 2.211894 37 H 9.280218 9.329032 7.030964 5.733314 5.866136 38 H 11.216716 10.978585 8.584598 7.387051 7.378419 39 H 13.423545 12.993923 10.616231 9.476011 9.294181 40 H 12.358476 11.378656 9.331475 8.420128 7.825667 41 H 9.895263 8.990003 6.913718 5.949715 5.388297 42 H 4.146627 2.666727 1.086057 2.177809 2.916075 43 H 3.904384 3.175893 1.092807 2.119534 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741728 4.075263 3.659968 2.644534 22 C 3.097969 4.146958 4.666195 4.600609 3.857442 23 C 4.748956 5.608744 6.341466 6.640810 6.123953 24 C 4.808842 5.543844 5.971844 6.149602 5.719495 25 C 6.040075 6.588589 6.824380 7.025573 6.758646 26 C 7.157939 7.707469 8.052510 8.349292 8.087567 27 C 8.343407 8.780387 8.990970 9.289888 9.131275 28 C 8.570246 8.887565 8.871195 9.091558 9.042209 29 C 7.671665 7.947041 7.781892 7.900314 7.883210 30 C 6.365267 6.746505 6.681860 6.777279 6.653743 31 C 9.925035 10.165278 10.063351 10.287583 10.313601 32 H 5.546281 6.172344 6.862291 6.520822 5.704322 33 H 5.512639 6.112482 6.000213 4.918150 3.920439 34 H 1.082050 2.112273 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395628 4.394350 3.716512 2.709001 37 H 5.579954 6.385128 7.204798 7.609465 7.135629 38 H 7.262261 7.902820 8.427212 8.776956 8.434042 39 H 9.229281 9.676602 9.957987 10.307144 10.139903 40 H 8.128560 8.299011 7.946887 7.990146 8.070901 41 H 5.772311 6.112845 5.893299 5.864468 5.762507 42 H 4.309333 5.251271 5.279074 4.282277 2.975568 43 H 4.676045 5.872338 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705394 4.229604 32 H 6.295021 7.319066 9.048439 9.453513 10.878654 33 H 5.002727 6.455990 8.792347 8.603002 9.779307 34 H 2.953043 3.062194 4.298920 4.661932 5.985704 35 H 4.925150 5.327568 6.757418 6.302652 6.966188 36 H 1.085130 2.130343 4.480324 3.914339 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485169 3.744689 4.035361 2.679222 2.147706 42 H 2.758858 4.154236 6.485827 6.219356 7.373310 43 H 3.083156 4.120394 6.095772 6.160567 7.452855 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227519 13.597615 12.712106 11.339835 33 H 11.050676 12.175315 12.169592 11.034326 9.786198 34 H 6.959045 8.217522 8.618602 7.865036 6.539952 35 H 8.147984 8.965651 8.753270 7.673238 6.706181 36 H 6.255368 7.325716 7.328352 6.259477 4.971781 37 H 2.922498 4.252458 5.282271 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736376 9.784409 8.718195 7.450011 43 H 8.519366 9.748362 10.033728 9.152575 7.834484 31 32 33 34 35 31 C 0.000000 32 H 15.004995 0.000000 33 H 13.458356 4.167036 0.000000 34 H 10.004911 5.503868 6.081106 0.000000 35 H 9.854951 7.875596 6.994385 4.191257 0.000000 36 H 8.646515 6.864662 4.863691 3.962579 5.180590 37 H 6.621873 9.745300 9.770702 5.004184 7.561228 38 H 4.582916 11.781662 11.257159 6.904002 8.592441 39 H 2.675719 14.045217 13.147585 9.022974 9.919996 40 H 2.676320 13.173717 11.220543 8.446003 7.759947 41 H 4.595837 10.704745 8.914434 6.102858 5.947824 42 H 11.093343 5.195740 2.573334 4.785476 6.273274 43 H 11.398827 4.810921 3.530598 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591558 2.279669 0.000000 39 H 8.314379 4.705799 2.453754 0.000000 40 H 6.591407 6.321141 4.956601 4.303257 0.000000 41 H 4.195573 4.776341 4.296312 4.955367 2.475281 42 H 2.491683 7.491125 8.824391 10.690391 8.998602 43 H 3.228093 6.971477 8.519726 10.598531 9.611492 41 42 43 41 H 0.000000 42 H 6.658532 0.000000 43 H 7.237171 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259076 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209705118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868211315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3331 362. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000000217 -0.000000120 2 9 -0.000000269 -0.000001644 0.000000037 3 9 -0.000001378 0.000001097 0.000000162 4 8 0.000001098 0.000000626 -0.000000135 5 1 0.000001184 0.000000795 -0.000000083 6 7 0.000000036 0.000002045 0.000000013 7 7 0.000000855 0.000001458 -0.000000081 8 7 0.000000275 0.000001802 -0.000000119 9 7 0.000000064 -0.000000126 -0.000000088 10 7 -0.000000955 -0.000001937 0.000000142 11 6 0.000000615 0.000001557 -0.000000086 12 6 -0.000000272 0.000002098 0.000000039 13 6 0.000000258 0.000001709 -0.000000099 14 6 0.000000285 0.000000761 -0.000000026 15 6 -0.000000272 0.000000508 -0.000000040 16 6 0.000000024 -0.000000477 0.000000036 17 6 -0.000000542 -0.000001121 0.000000083 18 6 -0.000001325 -0.000000857 0.000000117 19 6 -0.000001262 -0.000000134 0.000000134 20 6 -0.000000973 0.000000404 0.000000046 21 6 0.000000044 0.000000560 0.000000058 22 6 0.000000412 0.000000062 -0.000000084 23 6 0.000001225 -0.000000717 -0.000000108 24 6 0.000000452 -0.000000618 0.000000026 25 6 0.000000208 -0.000000848 -0.000000016 26 6 0.000000660 -0.000001215 -0.000000049 27 6 0.000000370 -0.000001474 0.000000023 28 6 -0.000000397 -0.000001444 0.000000066 29 6 -0.000000873 -0.000001085 0.000000103 30 6 -0.000000559 -0.000000823 0.000000075 31 6 -0.000000674 -0.000001757 0.000000034 32 1 0.000000992 0.000001434 -0.000000125 33 1 -0.000000739 0.000002349 0.000000029 34 1 0.000000582 -0.000000599 -0.000000047 35 1 -0.000001699 -0.000001292 0.000000181 36 1 -0.000000414 0.000000880 0.000000014 37 1 0.000001653 -0.000001053 -0.000000131 38 1 0.000001272 -0.000001288 -0.000000093 39 1 0.000000750 -0.000001769 -0.000000044 40 1 -0.000001463 -0.000001029 0.000000149 41 1 -0.000000927 -0.000000530 0.000000089 42 1 -0.000000322 0.000001890 0.000000002 43 1 0.000000667 0.000002021 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000032 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -4.55D-12 DEPred=-2.96D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00161 0.00241 0.00261 0.00930 0.01072 Eigenvalues --- 0.01190 0.01473 0.01538 0.01589 0.01807 Eigenvalues --- 0.01855 0.01896 0.01989 0.02055 0.02098 Eigenvalues --- 0.02108 0.02152 0.02158 0.02183 0.02192 Eigenvalues --- 0.02206 0.02212 0.02234 0.02260 0.02380 Eigenvalues --- 0.02455 0.02495 0.02571 0.02585 0.02698 Eigenvalues --- 0.02836 0.03443 0.04449 0.05202 0.05599 Eigenvalues --- 0.05702 0.06019 0.06624 0.07092 0.07488 Eigenvalues --- 0.07816 0.08246 0.09048 0.09868 0.12233 Eigenvalues --- 0.13042 0.14775 0.15776 0.15896 0.15963 Eigenvalues --- 0.15998 0.16001 0.16007 0.16018 0.16109 Eigenvalues --- 0.16652 0.17634 0.18192 0.20291 0.21127 Eigenvalues --- 0.21993 0.22281 0.22756 0.22950 0.23860 Eigenvalues --- 0.24017 0.24219 0.24494 0.24685 0.24987 Eigenvalues --- 0.25010 0.25074 0.25939 0.26491 0.27332 Eigenvalues --- 0.28810 0.29873 0.30619 0.31062 0.31760 Eigenvalues --- 0.32360 0.33244 0.34330 0.34842 0.34994 Eigenvalues --- 0.35060 0.35185 0.35247 0.35372 0.35402 Eigenvalues --- 0.35434 0.35480 0.35631 0.35709 0.35792 Eigenvalues --- 0.35967 0.36002 0.36359 0.40047 0.40500 Eigenvalues --- 0.42077 0.42562 0.43990 0.45806 0.46414 Eigenvalues --- 0.46655 0.47829 0.48380 0.48699 0.49697 Eigenvalues --- 0.50506 0.51225 0.52212 0.52399 0.53610 Eigenvalues --- 0.55105 0.56665 0.57600 0.58060 0.62393 Eigenvalues --- 0.64455 0.66153 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.22145113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60835450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.928295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728684 5.240363 7.314415 2 9 0 -1.080629 8.017167 3.887080 3 9 0 3.943653 9.708280 4.068829 4 8 0 3.113777 5.632452 4.849630 5 1 0 3.281557 5.418364 3.910193 6 7 0 5.204477 7.488153 0.927140 7 7 0 4.347960 6.049866 2.433555 8 7 0 4.956656 7.084268 3.061631 9 7 0 2.067655 7.504417 8.474064 10 7 0 -0.542307 9.411736 15.372939 11 6 0 4.520697 6.341038 1.156758 12 6 0 5.456270 7.929027 2.149054 13 6 0 4.961090 7.153253 4.512925 14 6 0 3.563063 6.915927 5.054263 15 6 0 2.450692 8.030465 4.956301 16 6 0 1.092909 7.559660 4.618258 17 6 0 0.153891 8.435589 4.211419 18 6 0 0.396653 9.854098 4.352657 19 6 0 1.686427 10.264993 4.332952 20 6 0 2.694116 9.394448 4.473643 21 6 0 3.120447 7.537245 6.307384 22 6 0 2.339145 6.871185 7.369676 23 6 0 1.068105 5.464898 8.880179 24 6 0 1.346629 6.719928 9.346408 25 6 0 0.942622 7.281761 10.650057 26 6 0 0.409711 6.470457 11.659777 27 6 0 0.024068 7.013103 12.874847 28 6 0 0.173732 8.386764 13.098822 29 6 0 0.711662 9.207186 12.101205 30 6 0 1.091695 8.653235 10.888863 31 6 0 -0.222170 8.953576 14.356517 32 1 0 4.140467 5.702679 0.372636 33 1 0 5.982692 8.833385 2.414469 34 1 0 0.856264 6.508262 4.715182 35 1 0 -0.442528 10.492182 4.624901 36 1 0 3.766651 8.309321 6.712138 37 1 0 0.510282 4.672821 9.357735 38 1 0 0.302138 5.402355 11.507473 39 1 0 -0.386245 6.377701 13.651240 40 1 0 0.828236 10.270533 12.276863 41 1 0 1.508638 9.282389 10.111767 42 1 0 5.361617 8.118873 4.807330 43 1 0 5.603849 6.362595 4.907827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229676 0.000000 3 F 5.949974 5.304367 0.000000 4 O 2.854362 4.920001 4.232105 0.000000 5 H 3.745908 5.077695 4.343606 0.978021 0.000000 6 N 7.611241 6.967328 4.048314 4.816698 4.108559 7 N 5.598098 5.954208 4.027602 2.744970 1.927815 8 N 5.648536 6.164453 2.987651 2.949731 2.510229 9 N 2.566248 5.587041 5.270908 4.211312 5.162761 10 N 9.354014 11.582728 12.165307 11.763927 12.726489 11 C 6.850078 6.452823 4.489037 4.014825 3.157246 12 C 6.914098 6.764581 3.023125 4.249075 3.759576 13 C 4.685716 6.135178 2.785779 2.416355 2.488766 14 C 3.358682 4.913138 2.985492 1.375151 1.905476 15 C 3.723797 3.689667 2.414871 2.490286 2.933897 16 C 3.612840 2.338419 3.611811 2.802065 3.142720 17 C 4.724196 1.343247 4.000296 4.126234 4.356223 18 C 5.642062 2.402799 3.561325 5.045001 5.309820 19 C 5.842758 3.592788 2.339821 4.874907 5.119862 20 C 5.124302 4.060747 1.350447 3.803957 4.058548 21 C 2.868237 4.872087 3.225242 2.398609 3.203457 22 C 1.742210 5.013642 4.638873 2.912927 3.868702 23 C 1.714175 6.005179 7.030231 4.523071 5.440799 24 C 2.542454 6.113810 6.597547 4.952416 5.915272 25 C 3.988948 7.097340 7.629335 6.409297 7.373509 26 C 4.704784 8.064009 8.977457 7.375115 8.331294 27 C 6.080027 9.110898 10.008651 8.709570 9.670546 28 C 6.765876 9.304097 9.874183 9.180374 10.144008 29 C 6.299474 8.491190 8.672712 8.434110 9.383614 30 C 4.982984 7.358569 7.467239 7.048849 7.997607 31 C 8.196645 10.546228 11.124756 10.608455 11.571496 32 H 7.363337 6.705820 5.453935 4.593746 3.651420 33 H 7.417267 7.261219 2.767676 4.940309 4.603877 34 H 3.020712 2.591158 4.493313 2.425177 2.778117 35 H 6.287230 2.660311 4.490245 6.026174 6.334292 36 H 3.732901 5.618045 2.995914 3.325780 4.055102 37 H 2.445765 6.606339 8.069474 5.293590 6.157233 38 H 4.432043 8.174330 9.334616 7.230846 8.160629 39 H 6.776564 9.925162 11.030113 9.501258 10.452804 40 H 7.123153 8.894374 8.797374 9.049823 9.978152 41 H 4.920526 6.859433 6.528996 6.602166 7.518874 42 H 5.269677 6.508437 2.254378 3.352143 3.524806 43 H 4.697656 6.961450 3.828025 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618403 6.149576 0.000000 10 N 15.665466 14.235328 13.682983 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400098 12 C 1.323194 2.200122 1.340159 7.188098 14.596318 13 C 3.609605 2.432524 1.452940 4.917916 12.382570 14 C 4.478262 2.869536 2.437421 3.778572 11.382364 15 C 4.910354 3.726480 3.280994 3.577443 10.925764 16 C 5.525799 4.200924 4.192568 3.977489 11.034822 17 C 6.098569 5.142246 5.120022 4.764422 11.225734 18 C 6.359799 5.811022 5.489293 5.029835 11.069053 19 C 5.629127 5.334676 4.735786 4.991485 11.294983 20 C 4.744845 4.252457 3.528426 4.468561 11.369670 21 C 5.769975 4.327313 3.756563 2.409139 9.955591 22 C 7.077927 5.392142 5.045396 1.301677 8.877466 23 C 9.189884 7.256624 7.183222 2.307308 7.767040 24 C 9.292859 7.566010 7.256959 1.377057 6.865348 25 C 10.617963 8.979132 8.586949 2.459720 5.389566 26 C 11.798940 10.040412 9.745747 3.737194 4.831670 27 C 13.031118 11.342154 10.983383 4.876939 3.509228 28 C 13.200975 11.689021 11.194555 5.074827 2.595166 29 C 12.165533 10.800685 10.209831 4.230164 3.509776 30 C 10.840125 9.427250 8.869337 2.846671 4.832414 31 C 14.558301 13.094833 12.565389 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554294 16.146039 33 H 2.151142 3.228109 2.128609 7.335691 14.520057 34 H 5.849480 4.196176 4.458613 4.072958 11.134360 35 H 7.388253 6.890933 6.573346 5.481224 10.802669 36 H 6.017297 4.873329 4.030269 2.576595 9.736114 37 H 10.051691 8.035440 8.076277 3.350257 7.729679 38 H 11.845967 9.956101 9.789056 4.091123 5.632944 39 H 13.942454 12.180175 11.882157 5.839030 3.491987 40 H 12.478355 11.273563 10.588515 4.863007 3.493080 41 H 10.061605 8.801472 8.150153 2.481080 5.648278 42 H 3.934257 3.308036 2.069268 4.967160 12.172096 43 H 4.155990 2.792325 2.085213 5.150385 12.513635 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612595 1.517844 0.000000 15 C 4.644956 4.113930 2.695956 1.577707 0.000000 16 C 5.021629 5.027158 3.890898 2.589625 1.476315 17 C 5.726001 5.711845 4.984421 3.826515 2.448320 18 C 6.289921 5.844784 5.306066 4.376215 2.812313 19 C 5.789536 4.943467 4.520922 3.906188 2.442495 20 C 4.864302 3.896237 3.188051 2.689843 1.467196 21 C 5.469969 4.785527 2.599134 1.467057 1.586588 22 C 6.606101 6.171741 3.887825 2.619373 2.679692 23 C 8.505248 8.404520 6.089234 4.792487 4.887790 24 C 8.791395 8.375737 6.051004 4.834615 4.712695 25 C 10.188735 9.646711 7.336824 6.189787 5.937482 26 C 11.279644 10.865037 8.500515 7.333136 7.178845 27 C 12.569207 12.057793 9.711620 8.584606 8.344274 28 C 12.872218 12.166024 9.907471 8.852449 8.462396 29 C 11.937524 11.099112 8.936345 7.939757 7.447050 30 C 10.574411 9.795828 7.607545 6.570271 6.118007 31 C 14.267228 13.502464 11.269590 10.247533 9.816333 32 H 1.080243 3.137455 4.463136 4.870626 5.411461 33 H 3.151358 1.079550 2.875766 4.061990 4.424999 34 H 5.110618 5.455606 4.160111 2.758248 2.217531 35 H 7.341227 6.891690 6.352958 5.386902 3.813214 36 H 5.941799 4.880694 2.756758 2.175212 2.211894 37 H 9.280216 9.329027 7.030961 5.733312 5.866139 38 H 11.216714 10.978577 8.584589 7.387046 7.378421 39 H 13.423543 12.993917 10.616227 9.476009 9.294182 40 H 12.358477 11.378659 9.331488 8.420132 7.825657 41 H 9.895263 8.990005 6.913731 5.949719 5.388285 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904382 3.175896 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639045 3.741730 4.075269 3.659973 2.644535 22 C 3.097968 4.146961 4.666203 4.600616 3.857443 23 C 4.748959 5.608753 6.341481 6.640822 6.123956 24 C 4.808838 5.543846 5.971852 6.149609 5.719495 25 C 6.040068 6.588588 6.824386 7.025578 6.758645 26 C 7.157941 7.707479 8.052527 8.349304 8.087568 27 C 8.343406 8.780394 8.990984 9.289898 9.131276 28 C 8.570237 8.887560 8.871198 9.091561 9.042206 29 C 7.671649 7.947025 7.781884 7.900309 7.883203 30 C 6.365249 6.746489 6.681852 6.777274 6.653736 31 C 9.925026 10.165272 10.063354 10.287586 10.313598 32 H 5.546286 6.172345 6.862288 6.520823 5.704327 33 H 5.512626 6.112462 6.000189 4.918127 3.920423 34 H 1.082050 2.112272 3.396659 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477819 4.395632 4.394357 3.716519 2.709002 37 H 5.579959 6.385140 7.204814 7.609478 7.135633 38 H 7.262270 7.902841 8.427237 8.776973 8.434046 39 H 9.229285 9.676615 9.958007 10.307158 10.139906 40 H 8.128538 8.298986 7.946869 7.990135 8.070892 41 H 5.772285 6.112816 5.893276 5.864455 5.762496 42 H 4.309332 5.251270 5.279073 4.282277 2.975567 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279688 5.973829 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270205 2.794400 29 C 6.493020 5.522044 4.950433 3.765441 2.422072 30 C 5.133344 4.137211 3.768403 2.486330 1.400068 31 C 8.829928 7.727395 6.620119 5.705393 4.229604 32 H 6.295022 7.319067 9.048438 9.453513 10.878654 33 H 5.002720 6.455984 8.792341 8.602997 9.779303 34 H 2.953039 3.062187 4.298917 4.661922 5.985692 35 H 4.925159 5.327581 6.757440 6.302667 6.966201 36 H 1.085130 2.130344 4.480323 3.914340 4.953608 37 H 4.931788 3.482804 1.080099 2.211391 2.943397 38 H 6.288207 4.840271 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954120 6.157833 5.889749 4.632829 3.404753 41 H 4.485174 3.744691 4.035359 2.679222 2.147706 42 H 2.758858 4.154236 6.485825 6.219357 7.373312 43 H 3.083156 4.120395 6.095770 6.160569 7.452859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227519 13.597614 12.712105 11.339833 33 H 11.050668 12.175309 12.169589 11.034325 9.786197 34 H 6.959040 8.217515 8.618587 7.865014 6.539930 35 H 8.148010 8.965675 8.753280 7.673233 6.706176 36 H 6.255366 7.325715 7.328356 6.259486 4.971790 37 H 2.922500 4.252459 5.282270 5.303550 4.304194 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613633 9.736375 9.784414 8.718206 7.450021 43 H 8.519362 9.748360 10.033735 9.152588 7.834498 31 32 33 34 35 31 C 0.000000 32 H 15.004995 0.000000 33 H 13.458353 4.167036 0.000000 34 H 10.004895 5.503877 6.081097 0.000000 35 H 9.854959 7.875591 6.994360 4.191257 0.000000 36 H 8.646519 6.864664 4.863686 3.962576 5.180601 37 H 6.621871 9.745299 9.770696 5.004183 7.561252 38 H 4.582916 11.781662 11.257148 6.904006 8.592477 39 H 2.675718 14.045217 13.147577 9.022972 9.920027 40 H 2.676319 13.173716 11.220546 8.445976 7.759929 41 H 4.595837 10.704743 8.914436 6.102828 5.947802 42 H 11.093348 5.195740 2.573333 4.785475 6.273275 43 H 11.398834 4.810918 3.530603 4.753725 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591551 2.279675 0.000000 39 H 8.314376 4.705801 2.453754 0.000000 40 H 6.591419 6.321138 4.956601 4.303256 0.000000 41 H 4.195589 4.776337 4.296312 4.955367 2.475281 42 H 2.491682 7.491122 8.824382 10.690386 8.998617 43 H 3.228092 6.971473 8.519714 10.598525 9.611512 41 42 43 41 H 0.000000 42 H 6.658549 0.000000 43 H 7.237192 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259078 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9210444591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868950772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000013 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2779 1325. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001276 -0.000000265 -0.000000118 2 9 -0.000000286 -0.000001662 0.000000049 3 9 -0.000001109 0.000001175 0.000000040 4 8 0.000001036 0.000000632 -0.000000061 5 1 0.000001201 0.000000757 -0.000000175 6 7 -0.000000005 0.000001949 -0.000000090 7 7 0.000000741 0.000001452 -0.000000100 8 7 0.000000209 0.000001711 0.000000038 9 7 0.000000154 -0.000000174 0.000000043 10 7 -0.000000944 -0.000001932 0.000000201 11 6 0.000000747 0.000001693 -0.000000093 12 6 -0.000000197 0.000002070 -0.000000087 13 6 0.000000171 0.000001643 0.000000017 14 6 0.000000440 0.000001127 -0.000000077 15 6 -0.000000326 -0.000000078 0.000000107 16 6 -0.000000026 -0.000000445 -0.000000054 17 6 -0.000000363 -0.000000917 0.000000025 18 6 -0.000001318 -0.000000794 0.000000168 19 6 -0.000001791 -0.000000175 0.000000167 20 6 -0.000000906 0.000000484 0.000000089 21 6 -0.000000067 0.000000563 -0.000000002 22 6 0.000000420 0.000000122 -0.000000018 23 6 0.000001140 -0.000000728 -0.000000106 24 6 0.000000543 -0.000000565 -0.000000086 25 6 0.000000208 -0.000000904 -0.000000015 26 6 0.000000566 -0.000001238 0.000000001 27 6 0.000000325 -0.000001372 -0.000000051 28 6 -0.000000414 -0.000001348 0.000000189 29 6 -0.000000831 -0.000001193 0.000000262 30 6 -0.000000501 -0.000000737 0.000000108 31 6 -0.000000618 -0.000001837 -0.000000235 32 1 0.000001012 0.000001455 -0.000000101 33 1 -0.000000730 0.000002382 0.000000031 34 1 0.000000593 -0.000000619 -0.000000064 35 1 -0.000001571 -0.000001375 0.000000201 36 1 -0.000000396 0.000000920 0.000000019 37 1 0.000001626 -0.000001060 -0.000000142 38 1 0.000001165 -0.000001275 -0.000000144 39 1 0.000000660 -0.000001773 -0.000000095 40 1 -0.000001356 -0.000001056 0.000000159 41 1 -0.000000840 -0.000000543 0.000000110 42 1 -0.000000299 0.000001902 0.000000002 43 1 0.000000660 0.000002030 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000121 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= -1.36D-11 DEPred=-3.93D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00182 0.00342 0.00949 0.01083 Eigenvalues --- 0.01211 0.01481 0.01586 0.01625 0.01808 Eigenvalues --- 0.01855 0.01897 0.01997 0.02067 0.02098 Eigenvalues --- 0.02109 0.02152 0.02158 0.02189 0.02204 Eigenvalues --- 0.02212 0.02225 0.02231 0.02276 0.02399 Eigenvalues --- 0.02453 0.02509 0.02574 0.02593 0.02728 Eigenvalues --- 0.02952 0.03490 0.04823 0.05220 0.05714 Eigenvalues --- 0.05901 0.06278 0.06799 0.07238 0.07822 Eigenvalues --- 0.08149 0.08758 0.09185 0.09941 0.12309 Eigenvalues --- 0.13077 0.15142 0.15832 0.15949 0.15969 Eigenvalues --- 0.16000 0.16005 0.16022 0.16028 0.16116 Eigenvalues --- 0.16766 0.17658 0.18203 0.20265 0.21131 Eigenvalues --- 0.22014 0.22411 0.22796 0.22955 0.23867 Eigenvalues --- 0.24019 0.24241 0.24565 0.24838 0.24999 Eigenvalues --- 0.25019 0.25185 0.25958 0.26562 0.27662 Eigenvalues --- 0.28988 0.30095 0.30775 0.31569 0.32427 Eigenvalues --- 0.32722 0.33263 0.34395 0.34881 0.35016 Eigenvalues --- 0.35088 0.35198 0.35257 0.35371 0.35420 Eigenvalues --- 0.35470 0.35496 0.35684 0.35727 0.35825 Eigenvalues --- 0.35970 0.36056 0.36509 0.40087 0.40982 Eigenvalues --- 0.42191 0.42572 0.44145 0.45816 0.46597 Eigenvalues --- 0.46664 0.47853 0.48474 0.48988 0.49741 Eigenvalues --- 0.50959 0.51257 0.52377 0.53019 0.53709 Eigenvalues --- 0.56014 0.56726 0.57957 0.58597 0.62788 Eigenvalues --- 0.64487 0.68074 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.91950101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08993 0.91007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000016 0.000004 NO Predicted change in Energy=-4.794175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728673 5.240369 7.314411 2 9 0 -1.080633 8.017149 3.887065 3 9 0 3.943641 9.708282 4.068821 4 8 0 3.113781 5.632454 4.849633 5 1 0 3.281564 5.418364 3.910197 6 7 0 5.204487 7.488153 0.927144 7 7 0 4.347968 6.049868 2.433560 8 7 0 4.956660 7.084273 3.061635 9 7 0 2.067652 7.504420 8.474064 10 7 0 -0.542288 9.411732 15.372950 11 6 0 4.520709 6.341037 1.156763 12 6 0 5.456275 7.929030 2.149059 13 6 0 4.961089 7.153261 4.512930 14 6 0 3.563062 6.915931 5.054264 15 6 0 2.450686 8.030463 4.956295 16 6 0 1.092906 7.559651 4.618248 17 6 0 0.153885 8.435577 4.211407 18 6 0 0.396640 9.854087 4.352646 19 6 0 1.686413 10.264987 4.332943 20 6 0 2.694106 9.394446 4.473635 21 6 0 3.120438 7.537251 6.307382 22 6 0 2.339138 6.871190 7.369674 23 6 0 1.068096 5.464903 8.880175 24 6 0 1.346624 6.719930 9.346407 25 6 0 0.942622 7.281762 10.650059 26 6 0 0.409692 6.470461 11.659771 27 6 0 0.024054 7.013106 12.874844 28 6 0 0.173742 8.386763 13.098828 29 6 0 0.711692 9.207181 12.101219 30 6 0 1.091719 8.653232 10.888875 31 6 0 -0.222154 8.953573 14.356526 32 1 0 4.140482 5.702676 0.372641 33 1 0 5.982695 8.833389 2.414473 34 1 0 0.856265 6.508252 4.715171 35 1 0 -0.442543 10.492168 4.624889 36 1 0 3.766638 8.309331 6.712136 37 1 0 0.510272 4.672826 9.357731 38 1 0 0.302099 5.402362 11.507459 39 1 0 -0.386274 6.377706 13.651230 40 1 0 0.828283 10.270525 12.276885 41 1 0 1.508676 9.282384 10.111785 42 1 0 5.361612 8.118884 4.807334 43 1 0 5.603850 6.362607 4.907836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229665 0.000000 3 F 5.949973 5.304366 0.000000 4 O 2.854362 4.920002 4.232105 0.000000 5 H 3.745907 5.077695 4.343605 0.978021 0.000000 6 N 7.611241 6.967331 4.048313 4.816699 4.108560 7 N 5.598098 5.954207 4.027599 2.744970 1.927816 8 N 5.648538 6.164454 2.987650 2.949732 2.510231 9 N 2.566248 5.587052 5.270912 4.211311 5.162760 10 N 9.354014 11.582756 12.165313 11.763927 12.726489 11 C 6.850077 6.452823 4.489034 4.014826 3.157247 12 C 6.914100 6.764584 3.023125 4.249076 3.759578 13 C 4.685720 6.135178 2.785779 2.416355 2.488767 14 C 3.358683 4.913139 2.985492 1.375151 1.905476 15 C 3.723793 3.689667 2.414871 2.490285 2.933895 16 C 3.612833 2.338419 3.611811 2.802065 3.142718 17 C 4.724187 1.343247 4.000295 4.126235 4.356223 18 C 5.642052 2.402799 3.561324 5.045001 5.309820 19 C 5.842749 3.592787 2.339821 4.874907 5.119861 20 C 5.124297 4.060747 1.350447 3.803957 4.058547 21 C 2.868237 4.872087 3.225244 2.398609 3.203457 22 C 1.742210 5.013644 4.638874 2.912927 3.868701 23 C 1.714175 6.005177 7.030232 4.523071 5.440798 24 C 2.542454 6.113818 6.597549 4.952416 5.915272 25 C 3.988948 7.097355 7.629339 6.409297 7.373509 26 C 4.704784 8.064011 8.977461 7.375115 8.331293 27 C 6.080027 9.110905 10.008655 8.709570 9.670546 28 C 6.765877 9.304120 9.874188 9.180374 10.144008 29 C 6.299475 8.491227 8.672717 8.434110 9.383615 30 C 4.982984 7.358604 7.467244 7.048849 7.997608 31 C 8.196645 10.546254 11.124761 10.608454 11.571496 32 H 7.363336 6.705819 5.453932 4.593746 3.651421 33 H 7.417270 7.261224 2.767679 4.940310 4.603879 34 H 3.020707 2.591159 4.493312 2.425177 2.778114 35 H 6.287216 2.660312 4.490245 6.026174 6.334291 36 H 3.732903 5.618045 2.995915 3.325780 4.055102 37 H 2.445764 6.606335 8.069474 5.293590 6.157232 38 H 4.432043 8.174317 9.334619 7.230847 8.160628 39 H 6.776564 9.925162 11.030117 9.501258 10.452803 40 H 7.123154 8.894422 8.797380 9.049822 9.978152 41 H 4.920527 6.859481 6.529002 6.602166 7.518875 42 H 5.269680 6.508438 2.254380 3.352144 3.524807 43 H 4.697661 6.961451 3.828026 2.595564 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618403 6.149575 0.000000 10 N 15.665468 14.235327 13.682980 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400099 12 C 1.323194 2.200122 1.340159 7.188098 14.596317 13 C 3.609606 2.432524 1.452940 4.917914 12.382564 14 C 4.478262 2.869536 2.437421 3.778571 11.382363 15 C 4.910354 3.726477 3.280993 3.577448 10.925772 16 C 5.525799 4.200921 4.192568 3.977499 11.034839 17 C 6.098571 5.142245 5.120024 4.764431 11.225755 18 C 6.359803 5.811022 5.489295 5.029841 11.069072 19 C 5.629131 5.334676 4.735787 4.991489 11.294995 20 C 4.744846 4.252455 3.528427 4.468565 11.369679 21 C 5.769976 4.327313 3.756563 2.409139 9.955590 22 C 7.077927 5.392141 5.045396 1.301677 8.877466 23 C 9.189884 7.256624 7.183223 2.307308 7.767041 24 C 9.292861 7.566010 7.256959 1.377057 6.865348 25 C 10.617964 8.979132 8.586948 2.459720 5.389566 26 C 11.798942 10.040413 9.745749 3.737195 4.831670 27 C 13.031119 11.342154 10.983384 4.876940 3.509228 28 C 13.200977 11.689020 11.194553 5.074827 2.595166 29 C 12.165534 10.800684 10.209827 4.230163 3.509776 30 C 10.840126 9.427248 8.869333 2.846669 4.832414 31 C 14.558303 13.094833 12.565387 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554295 16.146042 33 H 2.151142 3.228109 2.128609 7.335691 14.520055 34 H 5.849477 4.196172 4.458612 4.072970 11.134379 35 H 7.388259 6.890933 6.573348 5.481228 10.802689 36 H 6.017298 4.873329 4.030270 2.576592 9.736109 37 H 10.051692 8.035440 8.076278 3.350257 7.729681 38 H 11.845969 9.956102 9.789060 4.091126 5.632944 39 H 13.942456 12.180175 11.882159 5.839031 3.491987 40 H 12.478356 11.273561 10.588509 4.863005 3.493080 41 H 10.061606 8.801470 8.150147 2.481076 5.648277 42 H 3.934257 3.308036 2.069268 4.967157 12.172088 43 H 4.155990 2.792326 2.085213 5.150380 12.513624 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612595 1.517844 0.000000 15 C 4.644954 4.113931 2.695956 1.577707 0.000000 16 C 5.021626 5.027159 3.890898 2.589625 1.476315 17 C 5.726001 5.711848 4.984422 3.826515 2.448320 18 C 6.289923 5.844788 5.306067 4.376214 2.812313 19 C 5.789537 4.943471 4.520923 3.906186 2.442495 20 C 4.864301 3.896239 3.188051 2.689842 1.467196 21 C 5.469969 4.785528 2.599135 1.467058 1.586588 22 C 6.606101 6.171742 3.887824 2.619373 2.679693 23 C 8.505248 8.404521 6.089235 4.792487 4.887790 24 C 8.791396 8.375737 6.051003 4.834615 4.712699 25 C 10.188736 9.646711 7.336821 6.189787 5.937487 26 C 11.279645 10.865039 8.500516 7.333137 7.178847 27 C 12.569208 12.057794 9.711620 8.584607 8.344277 28 C 12.872220 12.166024 9.907466 8.852449 8.462404 29 C 11.937525 11.099110 8.936336 7.939755 7.447060 30 C 10.574413 9.795826 7.607537 6.570269 6.118017 31 C 14.267229 13.502463 11.269584 10.247532 9.816341 32 H 1.080243 3.137455 4.463136 4.870626 5.411459 33 H 3.151358 1.079550 2.875766 4.061991 4.425002 34 H 5.110614 5.455606 4.160111 2.758248 2.217531 35 H 7.341230 6.891696 6.352958 5.386901 3.813213 36 H 5.941799 4.880695 2.756759 2.175212 2.211894 37 H 9.280216 9.329028 7.030963 5.733313 5.866138 38 H 11.216715 10.978581 8.584595 7.387049 7.378420 39 H 13.423544 12.993919 10.616229 9.476010 9.294183 40 H 12.358479 11.378655 9.331475 8.420129 7.825670 41 H 9.895265 8.990001 6.913718 5.949716 5.388299 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904383 3.175896 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741729 4.075267 3.659971 2.644534 22 C 3.097970 4.146962 4.666201 4.600614 3.857443 23 C 4.748959 5.608751 6.341475 6.640817 6.123954 24 C 4.808845 5.543852 5.971855 6.149610 5.719497 25 C 6.040079 6.588599 6.824394 7.025583 6.758649 26 C 7.157944 7.707480 8.052525 8.349303 8.087570 27 C 8.343412 8.780400 8.990986 9.289900 9.131279 28 C 8.570252 8.887578 8.871213 9.091571 9.042213 29 C 7.671671 7.947054 7.781910 7.900326 7.883215 30 C 6.365271 6.746517 6.681876 6.777290 6.653746 31 C 9.925042 10.165292 10.063371 10.287597 10.313606 32 H 5.546283 6.172343 6.862289 6.520823 5.704325 33 H 5.512629 6.112467 6.000196 4.918134 3.920428 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477820 4.395630 4.394353 3.716515 2.709000 37 H 5.579957 6.385136 7.204807 7.609472 7.135630 38 H 7.262265 7.902831 8.427226 8.776966 8.434045 39 H 9.229287 9.676615 9.958004 10.307156 10.139907 40 H 8.128566 8.299024 7.946905 7.990159 8.070906 41 H 5.772315 6.112856 5.893313 5.864479 5.762511 42 H 4.309333 5.251271 5.279073 4.282277 2.975568 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209047 4.270205 2.794401 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137210 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705394 4.229604 32 H 6.295022 7.319066 9.048438 9.453514 10.878655 33 H 5.002722 6.455986 8.792343 8.602998 9.779303 34 H 2.953041 3.062193 4.298920 4.661932 5.985706 35 H 4.925155 5.327577 6.757432 6.302668 6.966208 36 H 1.085130 2.130343 4.480323 3.914338 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288210 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485170 3.744689 4.035361 2.679222 2.147706 42 H 2.758859 4.154236 6.485826 6.219356 7.373309 43 H 3.083156 4.120394 6.095771 6.160565 7.452853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227519 13.597617 12.712108 11.339837 33 H 11.050671 12.175311 12.169588 11.034322 9.786194 34 H 6.959046 8.217525 8.618605 7.865038 6.539954 35 H 8.148005 8.965675 8.753296 7.673262 6.706203 36 H 6.255367 7.325715 7.328352 6.259477 4.971781 37 H 2.922498 4.252458 5.282271 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736374 9.784408 8.718195 7.450010 43 H 8.519362 9.748358 10.033725 9.152572 7.834482 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458352 4.167036 0.000000 34 H 10.004914 5.503871 6.081099 0.000000 35 H 9.854978 7.875593 6.994367 4.191257 0.000000 36 H 8.646514 6.864663 4.863687 3.962578 5.180596 37 H 6.621873 9.745299 9.770698 5.004185 7.561242 38 H 4.582916 11.781661 11.257154 6.904004 8.592460 39 H 2.675719 14.045217 13.147580 9.022976 9.920020 40 H 2.676319 13.173721 11.220539 8.446005 7.759972 41 H 4.595837 10.704748 8.914430 6.102859 5.947845 42 H 11.093341 5.195740 2.573334 4.785476 6.273275 43 H 11.398823 4.810919 3.530602 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591557 2.279669 0.000000 39 H 8.314378 4.705799 2.453754 0.000000 40 H 6.591407 6.321142 4.956601 4.303257 0.000000 41 H 4.195574 4.776341 4.296312 4.955367 2.475281 42 H 2.491683 7.491124 8.824389 10.690388 8.998602 43 H 3.228093 6.971475 8.519722 10.598526 9.611491 41 42 43 41 H 0.000000 42 H 6.658532 0.000000 43 H 7.237170 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9208147243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866653485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000006 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000000295 -0.000000098 2 9 -0.000000285 -0.000001657 0.000000063 3 9 -0.000001122 0.000001180 0.000000068 4 8 0.000001074 0.000000684 -0.000000109 5 1 0.000001197 0.000000764 -0.000000140 6 7 -0.000000063 0.000002034 -0.000000107 7 7 0.000000876 0.000001434 -0.000000106 8 7 0.000000218 0.000001727 -0.000000002 9 7 0.000000039 -0.000000122 0.000000004 10 7 -0.000000948 -0.000001963 0.000000088 11 6 0.000000653 0.000001629 -0.000000070 12 6 -0.000000200 0.000002059 0.000000007 13 6 0.000000213 0.000001692 -0.000000027 14 6 0.000000343 0.000000887 -0.000000060 15 6 -0.000000277 0.000000171 0.000000018 16 6 0.000000031 -0.000000491 0.000000030 17 6 -0.000000437 -0.000000897 0.000000046 18 6 -0.000001293 -0.000000884 0.000000161 19 6 -0.000001700 -0.000000026 0.000000134 20 6 -0.000001004 0.000000334 0.000000113 21 6 0.000000030 0.000000556 -0.000000046 22 6 0.000000399 0.000000085 -0.000000003 23 6 0.000001214 -0.000000732 -0.000000103 24 6 0.000000518 -0.000000566 -0.000000058 25 6 0.000000202 -0.000000894 0.000000015 26 6 0.000000721 -0.000001243 -0.000000037 27 6 0.000000424 -0.000001532 -0.000000013 28 6 -0.000000394 -0.000001428 0.000000036 29 6 -0.000000910 -0.000001061 0.000000074 30 6 -0.000000605 -0.000000793 0.000000045 31 6 -0.000000713 -0.000001686 0.000000152 32 1 0.000001005 0.000001453 -0.000000113 33 1 -0.000000742 0.000002393 0.000000031 34 1 0.000000585 -0.000000604 -0.000000037 35 1 -0.000001595 -0.000001360 0.000000147 36 1 -0.000000387 0.000000905 0.000000032 37 1 0.000001640 -0.000001053 -0.000000139 38 1 0.000001300 -0.000001280 -0.000000081 39 1 0.000000768 -0.000001788 -0.000000018 40 1 -0.000001499 -0.000001015 0.000000132 41 1 -0.000000956 -0.000000521 0.000000072 42 1 -0.000000315 0.000001883 -0.000000001 43 1 0.000000669 0.000002022 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000059 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= 2.27D-11 DEPred=-4.79D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.00230 0.00287 0.00785 0.01044 Eigenvalues --- 0.01121 0.01397 0.01518 0.01590 0.01808 Eigenvalues --- 0.01851 0.01896 0.01936 0.02048 0.02089 Eigenvalues --- 0.02099 0.02119 0.02152 0.02160 0.02191 Eigenvalues --- 0.02205 0.02212 0.02237 0.02270 0.02370 Eigenvalues --- 0.02456 0.02502 0.02560 0.02574 0.02705 Eigenvalues --- 0.02767 0.03424 0.04159 0.05214 0.05643 Eigenvalues --- 0.05700 0.06247 0.06615 0.07154 0.07482 Eigenvalues --- 0.08113 0.08298 0.08996 0.09866 0.12107 Eigenvalues --- 0.13006 0.14567 0.15711 0.15886 0.15962 Eigenvalues --- 0.15998 0.16003 0.16008 0.16016 0.16107 Eigenvalues --- 0.16658 0.17623 0.18200 0.20220 0.21079 Eigenvalues --- 0.21960 0.22284 0.22700 0.22959 0.23842 Eigenvalues --- 0.24048 0.24221 0.24384 0.24763 0.24972 Eigenvalues --- 0.25007 0.25124 0.25922 0.26617 0.27031 Eigenvalues --- 0.28934 0.29573 0.30528 0.31264 0.31783 Eigenvalues --- 0.32403 0.33228 0.34236 0.34861 0.35004 Eigenvalues --- 0.35021 0.35186 0.35253 0.35364 0.35384 Eigenvalues --- 0.35427 0.35486 0.35633 0.35701 0.35783 Eigenvalues --- 0.35964 0.35996 0.36302 0.40070 0.40334 Eigenvalues --- 0.42074 0.42562 0.43897 0.45744 0.46058 Eigenvalues --- 0.46657 0.47841 0.48213 0.48450 0.49656 Eigenvalues --- 0.50169 0.51210 0.52327 0.52502 0.53616 Eigenvalues --- 0.55267 0.56651 0.57606 0.58128 0.62677 Eigenvalues --- 0.64533 0.66023 1.28194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.94020230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65649 0.34351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.077682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728676 5.240366 7.314411 2 9 0 -1.080633 8.017158 3.887080 3 9 0 3.943644 9.708282 4.068821 4 8 0 3.113781 5.632453 4.849630 5 1 0 3.281564 5.418362 3.910194 6 7 0 5.204482 7.488153 0.927141 7 7 0 4.347970 6.049864 2.433557 8 7 0 4.956659 7.084271 3.061632 9 7 0 2.067656 7.504417 8.474064 10 7 0 -0.542299 9.411737 15.372942 11 6 0 4.520707 6.341035 1.156760 12 6 0 5.456270 7.929030 2.149055 13 6 0 4.961091 7.153258 4.512926 14 6 0 3.563063 6.915929 5.054262 15 6 0 2.450690 8.030462 4.956297 16 6 0 1.092908 7.559654 4.618253 17 6 0 0.153887 8.435582 4.211419 18 6 0 0.396645 9.854092 4.352664 19 6 0 1.686417 10.264990 4.332956 20 6 0 2.694110 9.394447 4.473641 21 6 0 3.120444 7.537247 6.307382 22 6 0 2.339143 6.871186 7.369674 23 6 0 1.068098 5.464901 8.880175 24 6 0 1.346627 6.719929 9.346406 25 6 0 0.942622 7.281762 10.650057 26 6 0 0.409700 6.470460 11.659772 27 6 0 0.024059 7.013106 12.874843 28 6 0 0.173737 8.386765 13.098823 29 6 0 0.711679 9.207184 12.101211 30 6 0 1.091709 8.653233 10.888868 31 6 0 -0.222163 8.953577 14.356519 32 1 0 4.140482 5.702673 0.372638 33 1 0 5.982688 8.833391 2.414469 34 1 0 0.856266 6.508255 4.715172 35 1 0 -0.442536 10.492173 4.624914 36 1 0 3.766645 8.309325 6.712137 37 1 0 0.510271 4.672825 9.357730 38 1 0 0.302114 5.402360 11.507464 39 1 0 -0.386264 6.377706 13.651233 40 1 0 0.828263 10.270529 12.276873 41 1 0 1.508661 9.282385 10.111775 42 1 0 5.361614 8.118880 4.807330 43 1 0 5.603851 6.362603 4.907831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229664 0.000000 3 F 5.949976 5.304365 0.000000 4 O 2.854364 4.920003 4.232106 0.000000 5 H 3.745910 5.077700 4.343607 0.978021 0.000000 6 N 7.611241 6.967335 4.048313 4.816698 4.108558 7 N 5.598100 5.954218 4.027604 2.744971 1.927815 8 N 5.648539 6.164458 2.987652 2.949731 2.510229 9 N 2.566248 5.587042 5.270912 4.211312 5.162761 10 N 9.354014 11.582731 12.165310 11.763928 12.726490 11 C 6.850079 6.452833 4.489037 4.014825 3.157245 12 C 6.914100 6.764584 3.023124 4.249074 3.759575 13 C 4.685720 6.135180 2.785781 2.416355 2.488766 14 C 3.358684 4.913139 2.985494 1.375151 1.905476 15 C 3.723794 3.689667 2.414872 2.490285 2.933897 16 C 3.612833 2.338419 3.611811 2.802065 3.142721 17 C 4.724185 1.343247 4.000295 4.126236 4.356228 18 C 5.642049 2.402799 3.561325 5.045002 5.309825 19 C 5.842747 3.592787 2.339821 4.874907 5.119865 20 C 5.124298 4.060747 1.350447 3.803958 4.058550 21 C 2.868237 4.872086 3.225246 2.398609 3.203458 22 C 1.742211 5.013639 4.638876 2.912928 3.868702 23 C 1.714175 6.005169 7.030233 4.523073 5.440801 24 C 2.542454 6.113807 6.597550 4.952417 5.915274 25 C 3.988948 7.097339 7.629338 6.409298 7.373511 26 C 4.704784 8.064001 8.977460 7.375117 8.331295 27 C 6.080027 9.110892 10.008654 8.709572 9.670548 28 C 6.765876 9.304099 9.874186 9.180375 10.144009 29 C 6.299474 8.491200 8.672715 8.434110 9.383615 30 C 4.982984 7.358579 7.467241 7.048850 7.997608 31 C 8.196645 10.546231 11.124758 10.608455 11.571497 32 H 7.363338 6.705832 5.453936 4.593746 3.651420 33 H 7.417269 7.261220 2.767673 4.940308 4.603877 34 H 3.020709 2.591159 4.493311 2.425177 2.778116 35 H 6.287211 2.660312 4.490245 6.026174 6.334296 36 H 3.732903 5.618043 2.995918 3.325780 4.055102 37 H 2.445765 6.606326 8.069475 5.293592 6.157235 38 H 4.432044 8.174314 9.334619 7.230848 8.160631 39 H 6.776564 9.925151 11.030116 9.501259 10.452805 40 H 7.123153 8.894390 8.797376 9.049822 9.978152 41 H 4.920526 6.859451 6.528999 6.602166 7.518874 42 H 5.269681 6.508437 2.254381 3.352144 3.524806 43 H 4.697662 6.961452 3.828028 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618405 6.149576 0.000000 10 N 15.665466 14.235329 13.682981 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400099 12 C 1.323194 2.200122 1.340159 7.188097 14.596316 13 C 3.609606 2.432524 1.452940 4.917915 12.382566 14 C 4.478262 2.869537 2.437421 3.778572 11.382364 15 C 4.910353 3.726481 3.280994 3.577446 10.925767 16 C 5.525799 4.200928 4.192569 3.977495 11.034829 17 C 6.098575 5.142254 5.120027 4.764423 11.225736 18 C 6.359809 5.811032 5.489300 5.029830 11.069047 19 C 5.629136 5.334685 4.735792 4.991480 11.294977 20 C 4.744848 4.252462 3.528429 4.468562 11.369670 21 C 5.769976 4.327315 3.756564 2.409138 9.955589 22 C 7.077927 5.392144 5.045396 1.301677 8.877465 23 C 9.189884 7.256626 7.183224 2.307308 7.767040 24 C 9.292860 7.566012 7.256960 1.377057 6.865348 25 C 10.617963 8.979134 8.586949 2.459720 5.389566 26 C 11.798941 10.040415 9.745749 3.737195 4.831670 27 C 13.031118 11.342156 10.983384 4.876939 3.509228 28 C 13.200975 11.689022 11.194554 5.074827 2.595166 29 C 12.165532 10.800686 10.209829 4.230163 3.509776 30 C 10.840125 9.427250 8.869335 2.846670 4.832414 31 C 14.558301 13.094834 12.565388 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554296 16.146042 33 H 2.151142 3.228109 2.128609 7.335689 14.520053 34 H 5.849475 4.196175 4.458611 4.072968 11.134372 35 H 7.388266 6.890944 6.573352 5.481214 10.802657 36 H 6.017298 4.873330 4.030270 2.576593 9.736111 37 H 10.051692 8.035443 8.076279 3.350258 7.729680 38 H 11.845969 9.956104 9.789060 4.091124 5.632944 39 H 13.942455 12.180177 11.882159 5.839031 3.491987 40 H 12.478354 11.273563 10.588511 4.863006 3.493080 41 H 10.061604 8.801472 8.150149 2.481078 5.648277 42 H 3.934257 3.308036 2.069268 4.967158 12.172091 43 H 4.155990 2.792325 2.085213 5.150382 12.513629 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612594 1.517844 0.000000 15 C 4.644957 4.113929 2.695956 1.577706 0.000000 16 C 5.021631 5.027157 3.890898 2.589625 1.476315 17 C 5.726010 5.711848 4.984423 3.826515 2.448320 18 C 6.289934 5.844790 5.306068 4.376214 2.812312 19 C 5.789546 4.943473 4.520924 3.906186 2.442495 20 C 4.864307 3.896239 3.188052 2.689843 1.467197 21 C 5.469970 4.785527 2.599135 1.467058 1.586588 22 C 6.606102 6.171741 3.887825 2.619373 2.679692 23 C 8.505249 8.404521 6.089237 4.792488 4.887789 24 C 8.791397 8.375737 6.051004 4.834616 4.712697 25 C 10.188736 9.646710 7.336823 6.189787 5.937484 26 C 11.279645 10.865038 8.500516 7.333138 7.178845 27 C 12.569209 12.057793 9.711621 8.584608 8.344275 28 C 12.872220 12.166023 9.907468 8.852449 8.462399 29 C 11.937525 11.099109 8.936340 7.939756 7.447054 30 C 10.574413 9.795825 7.607540 6.570269 6.118011 31 C 14.267229 13.502462 11.269586 10.247533 9.816336 32 H 1.080243 3.137454 4.463136 4.870627 5.411463 33 H 3.151358 1.079550 2.875766 4.061989 4.424997 34 H 5.110615 5.455602 4.160110 2.758248 2.217531 35 H 7.341241 6.891698 6.352958 5.386900 3.813213 36 H 5.941800 4.880694 2.756758 2.175212 2.211894 37 H 9.280217 9.329028 7.030964 5.733314 5.866137 38 H 11.216716 10.978580 8.584594 7.387049 7.378420 39 H 13.423545 12.993918 10.616229 9.476010 9.294182 40 H 12.358478 11.378654 9.331479 8.420130 7.825662 41 H 9.895265 8.990001 6.913723 5.949716 5.388291 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175897 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741728 4.075264 3.659969 2.644534 22 C 3.097969 4.146958 4.666195 4.600610 3.857442 23 C 4.748957 5.608744 6.341467 6.640811 6.123953 24 C 4.808841 5.543843 5.971843 6.149602 5.719494 25 C 6.040072 6.588586 6.824378 7.025571 6.758644 26 C 7.157941 7.707471 8.052513 8.349293 8.087566 27 C 8.343407 8.780388 8.990971 9.289888 9.131274 28 C 8.570243 8.887561 8.871191 9.091554 9.042205 29 C 7.671659 7.947032 7.781883 7.900307 7.883205 30 C 6.365259 6.746496 6.681851 6.777272 6.653738 31 C 9.925032 10.165273 10.063347 10.287579 10.313597 32 H 5.546290 6.172355 6.862303 6.520834 5.704332 33 H 5.512623 6.112463 6.000192 4.918130 3.920423 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395629 4.394351 3.716513 2.709001 37 H 5.579954 6.385129 7.204799 7.609466 7.135629 38 H 7.262266 7.902828 8.427219 8.776960 8.434043 39 H 9.229284 9.676606 9.957991 10.307146 10.139903 40 H 8.128551 8.298998 7.946873 7.990136 8.070894 41 H 5.772300 6.112830 5.893283 5.864457 5.762500 42 H 4.309332 5.251270 5.279073 4.282276 2.975567 43 H 4.676045 5.872338 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093787 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950433 3.765441 2.422072 30 C 5.133342 4.137210 3.768404 2.486330 1.400069 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295024 7.319068 9.048439 9.453515 10.878656 33 H 5.002720 6.455984 8.792342 8.602996 9.779301 34 H 2.953042 3.062193 4.298920 4.661930 5.985702 35 H 4.925151 5.327569 6.757420 6.302652 6.966187 36 H 1.085130 2.130343 4.480324 3.914339 4.953606 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288209 4.840273 2.737387 2.738095 2.162764 39 H 8.220321 6.865081 5.070638 4.653123 3.404455 40 H 6.954117 6.157832 5.889749 4.632829 3.404753 41 H 4.485171 3.744690 4.035359 2.679222 2.147706 42 H 2.758858 4.154236 6.485827 6.219357 7.373311 43 H 3.083155 4.120394 6.095773 6.160568 7.452856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597617 12.712108 11.339837 33 H 11.050668 12.175308 12.169586 11.034320 9.786192 34 H 6.959046 8.217523 8.618599 7.865029 6.539945 35 H 8.147988 8.965654 8.753267 7.673228 6.706171 36 H 6.255366 7.325714 7.328353 6.259480 4.971784 37 H 2.922500 4.252459 5.282271 5.303552 4.304196 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736375 9.784411 8.718199 7.450015 43 H 8.519364 9.748360 10.033730 9.152579 7.834489 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458349 4.167036 0.000000 34 H 10.004908 5.503874 6.081093 0.000000 35 H 9.854947 7.875608 6.994364 4.191257 0.000000 36 H 8.646515 6.864665 4.863685 3.962578 5.180592 37 H 6.621872 9.745301 9.770697 5.004184 7.561230 38 H 4.582916 11.781664 11.257151 6.904007 8.592450 39 H 2.675719 14.045219 13.147578 9.022977 9.920002 40 H 2.676319 13.173720 11.220538 8.445994 7.759931 41 H 4.595836 10.704747 8.914429 6.102847 5.947807 42 H 11.093344 5.195740 2.573333 4.785475 6.273274 43 H 11.398828 4.810918 3.530604 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591554 2.279673 0.000000 39 H 8.314377 4.705801 2.453754 0.000000 40 H 6.591411 6.321140 4.956601 4.303256 0.000000 41 H 4.195579 4.776339 4.296312 4.955367 2.475281 42 H 2.491683 7.491125 8.824387 10.690388 8.998607 43 H 3.228091 6.971478 8.519721 10.598527 9.611499 41 42 43 41 H 0.000000 42 H 6.658538 0.000000 43 H 7.237178 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259076 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209922307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868428498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3396 2644. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000247 -0.000000143 2 9 -0.000000280 -0.000001670 0.000000013 3 9 -0.000001212 0.000001135 0.000000122 4 8 0.000001079 0.000000619 -0.000000101 5 1 0.000001177 0.000000784 -0.000000121 6 7 0.000000013 0.000001961 0.000000007 7 7 0.000000797 0.000001459 -0.000000100 8 7 0.000000225 0.000001764 -0.000000037 9 7 0.000000066 -0.000000124 -0.000000012 10 7 -0.000000930 -0.000001942 0.000000173 11 6 0.000000665 0.000001621 -0.000000134 12 6 -0.000000204 0.000002122 -0.000000019 13 6 0.000000224 0.000001699 -0.000000037 14 6 0.000000407 0.000000892 -0.000000006 15 6 -0.000000294 0.000000284 0.000000049 16 6 0.000000008 -0.000000495 0.000000038 17 6 -0.000000488 -0.000000924 0.000000099 18 6 -0.000001279 -0.000000903 0.000000078 19 6 -0.000001503 -0.000000121 0.000000113 20 6 -0.000001023 0.000000395 0.000000136 21 6 0.000000026 0.000000562 -0.000000070 22 6 0.000000352 0.000000062 -0.000000045 23 6 0.000001181 -0.000000722 -0.000000097 24 6 0.000000515 -0.000000584 -0.000000044 25 6 0.000000191 -0.000000884 -0.000000019 26 6 0.000000598 -0.000001230 -0.000000025 27 6 0.000000340 -0.000001469 -0.000000026 28 6 -0.000000397 -0.000001392 0.000000132 29 6 -0.000000826 -0.000001128 0.000000150 30 6 -0.000000517 -0.000000765 0.000000085 31 6 -0.000000674 -0.000001780 -0.000000056 32 1 0.000000997 0.000001436 -0.000000109 33 1 -0.000000733 0.000002363 0.000000034 34 1 0.000000578 -0.000000607 -0.000000030 35 1 -0.000001651 -0.000001330 0.000000135 36 1 -0.000000415 0.000000906 0.000000018 37 1 0.000001663 -0.000001050 -0.000000135 38 1 0.000001215 -0.000001270 -0.000000120 39 1 0.000000704 -0.000001769 -0.000000065 40 1 -0.000001398 -0.000001040 0.000000161 41 1 -0.000000884 -0.000000545 0.000000109 42 1 -0.000000311 0.000001896 -0.000000004 43 1 0.000000659 0.000002032 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000059 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= 2.82D-11 DEPred=-1.08D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00041 0.00145 0.00276 0.00949 0.01066 Eigenvalues --- 0.01219 0.01487 0.01555 0.01594 0.01809 Eigenvalues --- 0.01855 0.01900 0.01976 0.02053 0.02099 Eigenvalues --- 0.02111 0.02152 0.02158 0.02189 0.02202 Eigenvalues --- 0.02205 0.02213 0.02233 0.02274 0.02362 Eigenvalues --- 0.02458 0.02503 0.02562 0.02595 0.02719 Eigenvalues --- 0.02767 0.03480 0.04676 0.05201 0.05637 Eigenvalues --- 0.05839 0.06208 0.06582 0.07252 0.07741 Eigenvalues --- 0.08053 0.08528 0.09172 0.10058 0.12336 Eigenvalues --- 0.12942 0.15192 0.15817 0.15928 0.15964 Eigenvalues --- 0.16000 0.16006 0.16018 0.16025 0.16111 Eigenvalues --- 0.16695 0.17641 0.18110 0.20341 0.21153 Eigenvalues --- 0.22005 0.22412 0.22846 0.22952 0.23870 Eigenvalues --- 0.24022 0.24208 0.24584 0.24749 0.24976 Eigenvalues --- 0.25005 0.25205 0.25961 0.26426 0.27542 Eigenvalues --- 0.28159 0.30066 0.30303 0.30794 0.31579 Eigenvalues --- 0.32512 0.33264 0.34372 0.34850 0.34997 Eigenvalues --- 0.35065 0.35205 0.35249 0.35369 0.35412 Eigenvalues --- 0.35456 0.35481 0.35617 0.35708 0.35795 Eigenvalues --- 0.35973 0.36009 0.36299 0.40180 0.40757 Eigenvalues --- 0.42129 0.42560 0.44127 0.45817 0.46548 Eigenvalues --- 0.46659 0.47811 0.48404 0.48960 0.49735 Eigenvalues --- 0.50794 0.51165 0.52288 0.52839 0.53667 Eigenvalues --- 0.55157 0.56587 0.57855 0.58344 0.62506 Eigenvalues --- 0.64430 0.66588 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.24708185D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49491 0.50509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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-0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.931585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728669 5.240370 7.314412 2 9 0 -1.080624 8.017145 3.887039 3 9 0 3.943650 9.708283 4.068840 4 8 0 3.113779 5.632454 4.849635 5 1 0 3.281566 5.418362 3.910200 6 7 0 5.204475 7.488162 0.927148 7 7 0 4.347972 6.049865 2.433563 8 7 0 4.956658 7.084273 3.061639 9 7 0 2.067649 7.504420 8.474065 10 7 0 -0.542277 9.411728 15.372957 11 6 0 4.520706 6.341040 1.156766 12 6 0 5.456264 7.929037 2.149063 13 6 0 4.961089 7.153258 4.512933 14 6 0 3.563061 6.915930 5.054267 15 6 0 2.450685 8.030464 4.956297 16 6 0 1.092908 7.559652 4.618244 17 6 0 0.153891 8.435575 4.211388 18 6 0 0.396645 9.854086 4.352620 19 6 0 1.686417 10.264988 4.332928 20 6 0 2.694109 9.394447 4.473637 21 6 0 3.120436 7.537251 6.307384 22 6 0 2.339135 6.871190 7.369675 23 6 0 1.068093 5.464903 8.880177 24 6 0 1.346622 6.719931 9.346409 25 6 0 0.942621 7.281762 10.650062 26 6 0 0.409693 6.470461 11.659774 27 6 0 0.024057 7.013105 12.874848 28 6 0 0.173746 8.386761 13.098833 29 6 0 0.711694 9.207180 12.101223 30 6 0 1.091719 8.653232 10.888878 31 6 0 -0.222147 8.953571 14.356532 32 1 0 4.140481 5.702678 0.372644 33 1 0 5.982678 8.833400 2.414478 34 1 0 0.856265 6.508254 4.715173 35 1 0 -0.442542 10.492168 4.624847 36 1 0 3.766635 8.309331 6.712138 37 1 0 0.510269 4.672826 9.357733 38 1 0 0.302098 5.402362 11.507461 39 1 0 -0.386269 6.377704 13.651235 40 1 0 0.828286 10.270524 12.276890 41 1 0 1.508674 9.282384 10.111788 42 1 0 5.361615 8.118879 4.807340 43 1 0 5.603848 6.362601 4.907837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229674 0.000000 3 F 5.949969 5.304369 0.000000 4 O 2.854362 4.919996 4.232105 0.000000 5 H 3.745908 5.077688 4.343610 0.978021 0.000000 6 N 7.611237 6.967298 4.048314 4.816696 4.108558 7 N 5.598100 5.954195 4.027609 2.744972 1.927817 8 N 5.648537 6.164440 2.987653 2.949731 2.510229 9 N 2.566248 5.587067 5.270901 4.211311 5.162761 10 N 9.354014 11.582789 12.165301 11.763926 12.726490 11 C 6.850077 6.452799 4.489042 4.014825 3.157246 12 C 6.914096 6.764557 3.023122 4.249073 3.759575 13 C 4.685719 6.135173 2.785777 2.416354 2.488765 14 C 3.358683 4.913137 2.985490 1.375151 1.905476 15 C 3.723794 3.689666 2.414871 2.490285 2.933898 16 C 3.612836 2.338419 3.611813 2.802062 3.142717 17 C 4.724195 1.343247 4.000298 4.126231 4.356218 18 C 5.642063 2.402798 3.561325 5.044999 5.309816 19 C 5.842758 3.592789 2.339821 4.874907 5.119861 20 C 5.124298 4.060747 1.350447 3.803956 4.058548 21 C 2.868237 4.872091 3.225235 2.398609 3.203457 22 C 1.742210 5.013653 4.638866 2.912927 3.868702 23 C 1.714175 6.005194 7.030225 4.523071 5.440799 24 C 2.542454 6.113837 6.597540 4.952416 5.915273 25 C 3.988948 7.097378 7.629328 6.409297 7.373510 26 C 4.704784 8.064036 8.977451 7.375115 8.331294 27 C 6.080027 9.110934 10.008644 8.709570 9.670546 28 C 6.765877 9.304150 9.874177 9.180374 10.144009 29 C 6.299475 8.491255 8.672705 8.434110 9.383616 30 C 4.982984 7.358629 7.467232 7.048849 7.997609 31 C 8.196645 10.546286 11.124749 10.608454 11.571497 32 H 7.363336 6.705795 5.453942 4.593746 3.651422 33 H 7.417265 7.261195 2.767665 4.940306 4.603876 34 H 3.020706 2.591158 4.493315 2.425175 2.778116 35 H 6.287233 2.660309 4.490245 6.026174 6.334288 36 H 3.732903 5.618050 2.995901 3.325779 4.055102 37 H 2.445764 6.606353 8.069468 5.293590 6.157233 38 H 4.432043 8.174341 9.334610 7.230846 8.160628 39 H 6.776564 9.925191 11.030106 9.501257 10.452804 40 H 7.123154 8.894450 8.797368 9.049822 9.978153 41 H 4.920527 6.859503 6.528990 6.602166 7.518876 42 H 5.269680 6.508437 2.254377 3.352143 3.524806 43 H 4.697661 6.961445 3.828024 2.595562 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618405 6.149574 0.000000 10 N 15.665461 14.235329 13.682978 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804730 15.400098 12 C 1.323194 2.200122 1.340159 7.188092 14.596310 13 C 3.609605 2.432524 1.452940 4.917914 12.382562 14 C 4.478258 2.869538 2.437421 3.778571 11.382362 15 C 4.910345 3.726480 3.280991 3.577448 10.925774 16 C 5.525783 4.200920 4.192562 3.977503 11.034848 17 C 6.098543 5.142236 5.120011 4.764445 11.225781 18 C 6.359771 5.811012 5.489282 5.029860 11.069105 19 C 5.629105 5.334671 4.735778 4.991502 11.295016 20 C 4.744833 4.252457 3.528423 4.468566 11.369683 21 C 5.769970 4.327314 3.756562 2.409139 9.955589 22 C 7.077922 5.392143 5.045395 1.301677 8.877465 23 C 9.189880 7.256626 7.183223 2.307308 7.767041 24 C 9.292855 7.566012 7.256958 1.377057 6.865348 25 C 10.617958 8.979134 8.586947 2.459720 5.389566 26 C 11.798936 10.040414 9.745747 3.737195 4.831670 27 C 13.031114 11.342156 10.983382 4.876940 3.509228 28 C 13.200970 11.689022 11.194552 5.074827 2.595166 29 C 12.165527 10.800686 10.209826 4.230163 3.509776 30 C 10.840120 9.427251 8.869332 2.846669 4.832414 31 C 14.558296 13.094834 12.565385 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554294 16.146043 33 H 2.151142 3.228110 2.128609 7.335683 14.520045 34 H 5.849468 4.196175 4.458609 4.072969 11.134382 35 H 7.388222 6.890922 6.573335 5.481257 10.802739 36 H 6.017292 4.873330 4.030268 2.576592 9.736108 37 H 10.051688 8.035443 8.076277 3.350258 7.729681 38 H 11.845965 9.956103 9.789059 4.091126 5.632943 39 H 13.942450 12.180176 11.882157 5.839031 3.491987 40 H 12.478349 11.273564 10.588508 4.863005 3.493080 41 H 10.061599 8.801473 8.150146 2.481076 5.648278 42 H 3.934257 3.308037 2.069268 4.967157 12.172086 43 H 4.155992 2.792322 2.085213 5.150383 12.513624 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612591 1.517844 0.000000 15 C 4.644951 4.113922 2.695958 1.577708 0.000000 16 C 5.021618 5.027144 3.890896 2.589624 1.476314 17 C 5.725982 5.711823 4.984418 3.826514 2.448319 18 C 6.289901 5.844760 5.306065 4.376215 2.812313 19 C 5.789522 4.943448 4.520923 3.906189 2.442497 20 C 4.864296 3.896225 3.188051 2.689843 1.467196 21 C 5.469967 4.785522 2.599136 1.467057 1.586588 22 C 6.606100 6.171736 3.887825 2.619372 2.679693 23 C 8.505247 8.404517 6.089235 4.792487 4.887791 24 C 8.791395 8.375732 6.051003 4.834615 4.712700 25 C 10.188734 9.646705 7.336821 6.189786 5.937489 26 C 11.279643 10.865033 8.500515 7.333137 7.178849 27 C 12.569207 12.057788 9.711619 8.584606 8.344279 28 C 12.872218 12.166017 9.907465 8.852448 8.462405 29 C 11.937524 11.099103 8.936336 7.939755 7.447062 30 C 10.574412 9.795819 7.607537 6.570268 6.118018 31 C 14.267228 13.502456 11.269583 10.247531 9.816342 32 H 1.080243 3.137455 4.463136 4.870626 5.411458 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110611 5.455597 4.160110 2.758248 2.217530 35 H 7.341204 6.891666 6.352958 5.386904 3.813215 36 H 5.941797 4.880689 2.756760 2.175211 2.211893 37 H 9.280215 9.329025 7.030962 5.733313 5.866139 38 H 11.216713 10.978576 8.584594 7.387048 7.378422 39 H 13.423543 12.993913 10.616227 9.476009 9.294185 40 H 12.358477 11.378647 9.331475 8.420129 7.825671 41 H 9.895264 8.989994 6.913719 5.949716 5.388300 42 H 4.146628 2.666727 1.086057 2.177810 2.916079 43 H 3.904382 3.175900 1.092807 2.119534 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339060 0.000000 21 C 2.639046 3.741734 4.075275 3.659978 2.644534 22 C 3.097973 4.146971 4.666214 4.600624 3.857443 23 C 4.748964 5.608765 6.341493 6.640829 6.123956 24 C 4.808851 5.543868 5.971876 6.149625 5.719499 25 C 6.040085 6.588618 6.824420 7.025600 6.758651 26 C 7.157951 7.707500 8.052551 8.349320 8.087572 27 C 8.343420 8.780422 8.991015 9.289918 9.131282 28 C 8.570260 8.887601 8.871244 9.091590 9.042216 29 C 7.671679 7.947076 7.781940 7.900345 7.883217 30 C 6.365278 6.746537 6.681904 6.777308 6.653749 31 C 9.925051 10.165316 10.063403 10.287617 10.313609 32 H 5.546276 6.172325 6.862267 6.520809 5.704322 33 H 5.512610 6.112439 6.000163 4.918104 3.920408 34 H 1.082050 2.112272 3.396658 3.866305 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477820 4.395635 4.394363 3.716523 2.708999 37 H 5.579963 6.385150 7.204826 7.609485 7.135633 38 H 7.262272 7.902849 8.427249 8.776981 8.434047 39 H 9.229295 9.676637 9.958033 10.307175 10.139910 40 H 8.128574 8.299046 7.946935 7.990179 8.070908 41 H 5.772321 6.112874 5.893340 5.864497 5.762513 42 H 4.309334 5.251271 5.279076 4.282281 2.975571 43 H 4.676043 5.872333 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133342 4.137210 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705393 4.229604 32 H 6.295021 7.319066 9.048438 9.453514 10.878655 33 H 5.002714 6.455978 8.792337 8.602990 9.779294 34 H 2.953039 3.062191 4.298920 4.661932 5.985706 35 H 4.925168 5.327597 6.757458 6.302700 6.966247 36 H 1.085130 2.130343 4.480323 3.914338 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288210 4.840273 2.737386 2.738095 2.162764 39 H 8.220321 6.865082 5.070638 4.653123 3.404455 40 H 6.954117 6.157831 5.889750 4.632829 3.404753 41 H 4.485171 3.744690 4.035361 2.679222 2.147706 42 H 2.758860 4.154236 6.485825 6.219355 7.373308 43 H 3.083159 4.120396 6.095771 6.160567 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227519 13.597617 12.712108 11.339837 33 H 11.050663 12.175302 12.169578 11.034311 9.786184 34 H 6.959047 8.217526 8.618607 7.865040 6.539954 35 H 8.148044 8.965718 8.753342 7.673308 6.706245 36 H 6.255367 7.325714 7.328351 6.259476 4.971781 37 H 2.922499 4.252458 5.282272 5.303553 4.304198 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613633 9.736372 9.784406 8.718194 7.450010 43 H 8.519362 9.748357 10.033725 9.152574 7.834484 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458341 4.167037 0.000000 34 H 10.004916 5.503870 6.081086 0.000000 35 H 9.855026 7.875567 6.994333 4.191257 0.000000 36 H 8.646513 6.864662 4.863679 3.962576 5.180612 37 H 6.621873 9.745300 9.770692 5.004186 7.561270 38 H 4.582916 11.781661 11.257147 6.904005 8.592496 39 H 2.675719 14.045217 13.147572 9.022979 9.920063 40 H 2.676319 13.173721 11.220528 8.446007 7.760019 41 H 4.595836 10.704748 8.914419 6.102859 5.947885 42 H 11.093339 5.195741 2.573334 4.785477 6.273281 43 H 11.398823 4.810917 3.530609 4.753723 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591556 2.279669 0.000000 39 H 8.314377 4.705799 2.453754 0.000000 40 H 6.591406 6.321142 4.956601 4.303257 0.000000 41 H 4.195574 4.776341 4.296313 4.955367 2.475281 42 H 2.491684 7.491123 8.824387 10.690386 8.998601 43 H 3.228097 6.971474 8.519721 10.598525 9.611493 41 42 43 41 H 0.000000 42 H 6.658533 0.000000 43 H 7.237174 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259073 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207300616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8865806850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2054 1751. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001276 -0.000000335 -0.000000131 2 9 -0.000000240 -0.000001654 0.000000111 3 9 -0.000001162 0.000001148 0.000000025 4 8 0.000001143 0.000000602 -0.000000120 5 1 0.000001162 0.000000812 -0.000000108 6 7 0.000000062 0.000002120 -0.000000200 7 7 0.000000749 0.000001447 0.000000010 8 7 0.000000206 0.000001643 -0.000000175 9 7 0.000000071 -0.000000134 0.000000112 10 7 -0.000000966 -0.000001937 0.000000069 11 6 0.000000772 0.000001689 0.000000137 12 6 -0.000000245 0.000001970 -0.000000076 13 6 0.000000143 0.000001713 -0.000000052 14 6 0.000000234 0.000000871 -0.000000095 15 6 -0.000000041 0.000000196 0.000000091 16 6 -0.000000120 -0.000000432 -0.000000111 17 6 -0.000000469 -0.000001026 -0.000000001 18 6 -0.000001238 -0.000000673 0.000000157 19 6 -0.000001625 -0.000000279 0.000000247 20 6 -0.000001112 0.000000521 0.000000019 21 6 0.000000008 0.000000580 -0.000000012 22 6 0.000000418 0.000000064 -0.000000015 23 6 0.000001226 -0.000000664 -0.000000132 24 6 0.000000522 -0.000000580 -0.000000034 25 6 0.000000214 -0.000000846 -0.000000009 26 6 0.000000715 -0.000001221 -0.000000100 27 6 0.000000343 -0.000001537 0.000000010 28 6 -0.000000394 -0.000001468 -0.000000028 29 6 -0.000000829 -0.000001022 0.000000061 30 6 -0.000000570 -0.000000899 0.000000028 31 6 -0.000000712 -0.000001693 0.000000286 32 1 0.000001009 0.000001458 -0.000000104 33 1 -0.000000743 0.000002364 0.000000031 34 1 0.000000597 -0.000000665 -0.000000080 35 1 -0.000001602 -0.000001387 0.000000264 36 1 -0.000000394 0.000000899 0.000000055 37 1 0.000001626 -0.000001031 -0.000000161 38 1 0.000001257 -0.000001270 -0.000000096 39 1 0.000000721 -0.000001765 -0.000000034 40 1 -0.000001462 -0.000001021 0.000000162 41 1 -0.000000918 -0.000000532 0.000000095 42 1 -0.000000315 0.000001936 0.000000011 43 1 0.000000681 0.000002037 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000883 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 0.000000058 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= -5.59D-11 DEPred=-1.93D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00255 0.00274 0.00758 0.00995 Eigenvalues --- 0.01125 0.01463 0.01531 0.01589 0.01810 Eigenvalues --- 0.01860 0.01902 0.01977 0.02051 0.02068 Eigenvalues --- 0.02098 0.02110 0.02152 0.02159 0.02190 Eigenvalues --- 0.02206 0.02212 0.02236 0.02279 0.02395 Eigenvalues --- 0.02444 0.02488 0.02551 0.02577 0.02722 Eigenvalues --- 0.02771 0.03492 0.04072 0.05173 0.05619 Eigenvalues --- 0.05722 0.06033 0.06642 0.07231 0.07558 Eigenvalues --- 0.08150 0.08432 0.08896 0.09692 0.12157 Eigenvalues --- 0.13051 0.14542 0.15707 0.15891 0.15962 Eigenvalues --- 0.15999 0.16003 0.16009 0.16022 0.16114 Eigenvalues --- 0.16641 0.17636 0.18205 0.20064 0.21078 Eigenvalues --- 0.21956 0.22175 0.22765 0.22981 0.23822 Eigenvalues --- 0.24046 0.24216 0.24421 0.24749 0.24977 Eigenvalues --- 0.25004 0.25126 0.25934 0.26612 0.27387 Eigenvalues --- 0.28424 0.29650 0.30289 0.30962 0.31645 Eigenvalues --- 0.32379 0.33205 0.34303 0.34847 0.34999 Eigenvalues --- 0.35033 0.35194 0.35233 0.35366 0.35383 Eigenvalues --- 0.35429 0.35469 0.35612 0.35707 0.35804 Eigenvalues --- 0.35968 0.35994 0.36304 0.40004 0.40392 Eigenvalues --- 0.42088 0.42561 0.43642 0.45790 0.46351 Eigenvalues --- 0.46663 0.47825 0.48363 0.48585 0.49703 Eigenvalues --- 0.50368 0.51291 0.52356 0.52457 0.53615 Eigenvalues --- 0.55261 0.56645 0.57817 0.58103 0.62728 Eigenvalues --- 0.64551 0.65488 1.28236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.64026442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90121 0.09879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.747963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728653 5.240379 7.314400 2 9 0 -1.080650 8.017137 3.887079 3 9 0 3.943613 9.708283 4.068776 4 8 0 3.113788 5.632455 4.849633 5 1 0 3.281574 5.418362 3.910199 6 7 0 5.204520 7.488143 0.927148 7 7 0 4.347987 6.049866 2.433564 8 7 0 4.956670 7.084276 3.061639 9 7 0 2.067650 7.504422 8.474061 10 7 0 -0.542266 9.411731 15.372957 11 6 0 4.520741 6.341027 1.156767 12 6 0 5.456295 7.929028 2.149062 13 6 0 4.961088 7.153273 4.512933 14 6 0 3.563059 6.915938 5.054259 15 6 0 2.450679 8.030457 4.956282 16 6 0 1.092898 7.559641 4.618235 17 6 0 0.153868 8.435566 4.211416 18 6 0 0.396617 9.854078 4.352676 19 6 0 1.686387 10.264977 4.332956 20 6 0 2.694089 9.394444 4.473622 21 6 0 3.120427 7.537258 6.307375 22 6 0 2.339130 6.871195 7.369667 23 6 0 1.068080 5.464910 8.880166 24 6 0 1.346619 6.719934 9.346403 25 6 0 0.942623 7.281764 10.650057 26 6 0 0.409671 6.470467 11.659761 27 6 0 0.024039 7.013111 12.874835 28 6 0 0.173753 8.386763 13.098831 29 6 0 0.711724 9.207178 12.101230 30 6 0 1.091746 8.653229 10.888883 31 6 0 -0.222138 8.953573 14.356530 32 1 0 4.140524 5.702660 0.372645 33 1 0 5.982711 8.833390 2.414476 34 1 0 0.856266 6.508239 4.715142 35 1 0 -0.442562 10.492150 4.624948 36 1 0 3.766619 8.309345 6.712128 37 1 0 0.510252 4.672835 9.357719 38 1 0 0.302055 5.402372 11.507440 39 1 0 -0.386306 6.377713 13.651216 40 1 0 0.828336 10.270518 12.276903 41 1 0 1.508718 9.282379 10.111800 42 1 0 5.361602 8.118901 4.807333 43 1 0 5.603853 6.362627 4.907849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229636 0.000000 3 F 5.949982 5.304357 0.000000 4 O 2.854364 4.920013 4.232106 0.000000 5 H 3.745908 5.077713 4.343601 0.978021 0.000000 6 N 7.611247 6.967380 4.048300 4.816703 4.108565 7 N 5.598102 5.954239 4.027587 2.744973 1.927819 8 N 5.648542 6.164480 2.987645 2.949733 2.510233 9 N 2.566247 5.587045 5.270937 4.211311 5.162761 10 N 9.354015 11.582752 12.165342 11.763927 12.726491 11 C 6.850082 6.452870 4.489019 4.014830 3.157251 12 C 6.914106 6.764622 3.023121 4.249079 3.759582 13 C 4.685725 6.135190 2.785787 2.416356 2.488769 14 C 3.358687 4.913144 2.985496 1.375152 1.905476 15 C 3.723785 3.689669 2.414875 2.490281 2.933891 16 C 3.612820 2.338419 3.611806 2.802068 3.142721 17 C 4.724159 1.343247 4.000290 4.126242 4.356237 18 C 5.642015 2.402801 3.561325 5.045005 5.309834 19 C 5.842720 3.592783 2.339822 4.874904 5.119866 20 C 5.124290 4.060747 1.350446 3.803958 4.058548 21 C 2.868237 4.872080 3.225261 2.398609 3.203458 22 C 1.742211 5.013632 4.638892 2.912927 3.868701 23 C 1.714175 6.005149 7.030247 4.523072 5.440799 24 C 2.542454 6.113803 6.597571 4.952416 5.915273 25 C 3.988948 7.097343 7.629364 6.409297 7.373510 26 C 4.704784 8.063983 8.977485 7.375116 8.331294 27 C 6.080028 9.110882 10.008681 8.709571 9.670547 28 C 6.765877 9.304113 9.874216 9.180374 10.144009 29 C 6.299475 8.491235 8.672746 8.434109 9.383616 30 C 4.982984 7.358613 7.467271 7.048849 7.997609 31 C 8.196646 10.546249 11.124790 10.608455 11.571498 32 H 7.363341 6.705871 5.453914 4.593751 3.651426 33 H 7.417276 7.261260 2.767683 4.940313 4.603883 34 H 3.020706 2.591159 4.493304 2.425178 2.778108 35 H 6.287163 2.660319 4.490246 6.026172 6.334302 36 H 3.732906 5.618034 2.995941 3.325780 4.055103 37 H 2.445764 6.606302 8.069487 5.293591 6.157233 38 H 4.432044 8.174276 9.334642 7.230849 8.160629 39 H 6.776564 9.925129 11.030142 9.501258 10.452804 40 H 7.123154 8.894443 8.797409 9.049821 9.978153 41 H 4.920527 6.859505 6.529030 6.602165 7.518876 42 H 5.269686 6.508443 2.254394 3.352144 3.524809 43 H 4.697670 6.961462 3.828035 2.595566 2.698133 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172889 6.618405 6.149575 0.000000 10 N 15.665475 14.235329 13.682978 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400108 12 C 1.323195 2.200122 1.340159 7.188102 14.596319 13 C 3.609606 2.432525 1.452940 4.917909 12.382554 14 C 4.478265 2.869536 2.437422 3.778572 11.382363 15 C 4.910363 3.726476 3.280994 3.577456 10.925784 16 C 5.525818 4.200930 4.192577 3.977510 11.034855 17 C 6.098615 5.142272 5.120047 4.764424 11.225751 18 C 6.359860 5.811053 5.489322 5.029816 11.069045 19 C 5.629173 5.334695 4.735806 4.991471 11.294979 20 C 4.744863 4.252460 3.528434 4.468571 11.369687 21 C 5.769983 4.327315 3.756566 2.409138 9.955588 22 C 7.077933 5.392143 5.045397 1.301677 8.877466 23 C 9.189891 7.256628 7.183226 2.307308 7.767041 24 C 9.292868 7.566013 7.256960 1.377057 6.865348 25 C 10.617972 8.979134 8.586948 2.459720 5.389567 26 C 11.798950 10.040416 9.745751 3.737197 4.831670 27 C 13.031127 11.342157 10.983385 4.876940 3.509229 28 C 13.200985 11.689022 11.194552 5.074827 2.595167 29 C 12.165542 10.800685 10.209823 4.230161 3.509776 30 C 10.840134 9.427250 8.869330 2.846667 4.832415 31 C 14.558311 13.094835 12.565385 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146055 33 H 2.151143 3.228109 2.128609 7.335696 14.520056 34 H 5.849481 4.196168 4.458611 4.072997 11.134413 35 H 7.388323 6.890966 6.573374 5.481182 10.802635 36 H 6.017302 4.873330 4.030271 2.576587 9.736102 37 H 10.051698 8.035444 8.076281 3.350258 7.729684 38 H 11.845978 9.956106 9.789066 4.091128 5.632943 39 H 13.942463 12.180178 11.882161 5.839033 3.491987 40 H 12.478363 11.273562 10.588502 4.863003 3.493081 41 H 10.061613 8.801471 8.150141 2.481073 5.648278 42 H 3.934256 3.308036 2.069267 4.967152 12.172077 43 H 4.155988 2.792330 2.085213 5.150368 12.513604 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612598 1.517843 0.000000 15 C 4.644959 4.113939 2.695953 1.577701 0.000000 16 C 5.021642 5.027175 3.890902 2.589626 1.476317 17 C 5.726042 5.711883 4.984431 3.826517 2.448321 18 C 6.289973 5.844832 5.306074 4.376212 2.812312 19 C 5.789570 4.943506 4.520925 3.906180 2.442490 20 C 4.864313 3.896255 3.188052 2.689840 1.467198 21 C 5.469974 4.785533 2.599134 1.467059 1.586588 22 C 6.606106 6.171746 3.887823 2.619374 2.679694 23 C 8.505254 8.404526 6.089237 4.792490 4.887788 24 C 8.791402 8.375742 6.051000 4.834617 4.712704 25 C 10.188743 9.646714 7.336816 6.189788 5.937495 26 C 11.279651 10.865045 8.500515 7.333141 7.178851 27 C 12.569215 12.057799 9.711617 8.584610 8.344283 28 C 12.872227 12.166026 9.907457 8.852449 8.462414 29 C 11.937533 11.099111 8.936323 7.939754 7.447074 30 C 10.574421 9.795827 7.607524 6.570267 6.118031 31 C 14.267237 13.502465 11.269575 10.247533 9.816352 32 H 1.080243 3.137455 4.463137 4.870628 5.411464 33 H 3.151358 1.079550 2.875766 4.061994 4.425012 34 H 5.110614 5.455609 4.160111 2.758250 2.217532 35 H 7.341286 6.891743 6.352959 5.386892 3.813209 36 H 5.941803 4.880699 2.756759 2.175213 2.211894 37 H 9.280221 9.329033 7.030965 5.733316 5.866134 38 H 11.216721 10.978589 8.584601 7.387055 7.378421 39 H 13.423550 12.993925 10.616229 9.476013 9.294187 40 H 12.358487 11.378653 9.331457 8.420126 7.825687 41 H 9.895274 8.990001 6.913701 5.949712 5.388317 42 H 4.146627 2.666725 1.086057 2.177809 2.916073 43 H 3.904384 3.175892 1.092807 2.119535 3.567423 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784324 2.389588 1.353785 0.000000 20 C 2.439514 2.727805 2.346118 1.339059 0.000000 21 C 2.639047 3.741721 4.075247 3.659953 2.644533 22 C 3.097972 4.146948 4.666174 4.600592 3.857443 23 C 4.748955 5.608726 6.341436 6.640788 6.123951 24 C 4.808851 5.543837 5.971822 6.149587 5.719499 25 C 6.040089 6.588588 6.824362 7.025561 6.758654 26 C 7.157946 7.707457 8.052482 8.349274 8.087571 27 C 8.343417 8.780380 8.990946 9.289873 9.131282 28 C 8.570266 8.887571 8.871184 9.091552 9.042220 29 C 7.671694 7.947059 7.781893 7.900316 7.883225 30 C 6.365294 6.746522 6.681859 6.777279 6.653757 31 C 9.925057 10.165287 10.063342 10.287579 10.313614 32 H 5.546299 6.172387 6.862343 6.520858 5.704336 33 H 5.512645 6.112501 6.000239 4.918171 3.920446 34 H 1.082050 2.112272 3.396660 3.866297 3.430176 35 H 3.310180 2.180888 1.088802 2.160855 3.326626 36 H 3.477819 4.395618 4.394329 3.716493 2.708998 37 H 5.579950 6.385107 7.204765 7.609441 7.135625 38 H 7.262258 7.902797 8.427175 8.776932 8.434042 39 H 9.229287 9.676588 9.957957 10.307126 10.139908 40 H 8.128595 8.299038 7.946897 7.990156 8.070920 41 H 5.772346 6.112874 5.893310 5.864478 5.762527 42 H 4.309334 5.251274 5.279074 4.282275 2.975566 43 H 4.676049 5.872344 6.293945 5.559260 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423801 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093789 4.721048 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451739 6.309447 5.209048 4.270205 2.794401 29 C 6.493014 5.522042 4.950435 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400068 31 C 8.829926 7.727396 6.620121 5.705394 4.229605 32 H 6.295027 7.319072 9.048445 9.453522 10.878665 33 H 5.002729 6.455991 8.792349 8.603003 9.779306 34 H 2.953051 3.062209 4.298933 4.661956 5.985734 35 H 4.925124 5.327533 6.757371 6.302612 6.966150 36 H 1.085130 2.130342 4.480324 3.914336 4.953601 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288214 4.840277 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070637 4.653123 3.404455 40 H 6.954111 6.157829 5.889751 4.632829 3.404753 41 H 4.485164 3.744687 4.035362 2.679222 2.147706 42 H 2.758858 4.154235 6.485828 6.219353 7.373303 43 H 3.083153 4.120389 6.095772 6.160558 7.452841 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912505 13.227528 13.597628 12.712121 11.339849 33 H 11.050677 12.175316 12.169589 11.034320 9.786193 34 H 6.959066 8.217548 8.618638 7.865078 6.539993 35 H 8.147934 8.965605 8.753239 7.673221 6.706162 36 H 6.255368 7.325714 7.328345 6.259465 4.971769 37 H 2.922498 4.252459 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736372 9.784399 8.718179 7.449995 43 H 8.519358 9.748350 10.033708 9.152548 7.834459 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458353 4.167037 0.000000 34 H 10.004948 5.503870 6.081104 0.000000 35 H 9.854922 7.875657 6.994413 4.191258 0.000000 36 H 8.646507 6.864668 4.863692 3.962586 5.180556 37 H 6.621875 9.745305 9.770704 5.004194 7.561178 38 H 4.582916 11.781667 11.257164 6.904014 8.592380 39 H 2.675719 14.045224 13.147587 9.022994 9.919943 40 H 2.676320 13.173735 11.220535 8.446050 7.759943 41 H 4.595836 10.704762 8.914426 6.102906 5.947821 42 H 11.093331 5.195740 2.573332 4.785476 6.273268 43 H 11.398805 4.810921 3.530596 4.753727 7.327491 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591564 2.279665 0.000000 39 H 8.314380 4.705798 2.453753 0.000000 40 H 6.591391 6.321145 4.956601 4.303257 0.000000 41 H 4.195554 4.776345 4.296313 4.955367 2.475281 42 H 2.491683 7.491127 8.824397 10.690390 8.998580 43 H 3.228090 6.971479 8.519728 10.598523 9.611459 41 42 43 41 H 0.000000 42 H 6.658510 0.000000 43 H 7.237139 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204479761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862986087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3339 2662. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001332 -0.000000302 -0.000000241 2 9 -0.000000159 -0.000001578 0.000000051 3 9 -0.000001135 0.000001186 0.000000139 4 8 0.000001253 0.000000783 -0.000000171 5 1 0.000001197 0.000000830 -0.000000100 6 7 0.000000096 0.000002170 0.000000066 7 7 0.000000777 0.000001254 0.000000127 8 7 0.000000263 0.000001581 0.000000056 9 7 0.000000032 -0.000000071 -0.000000066 10 7 -0.000000995 -0.000001879 0.000000187 11 6 0.000000796 0.000001931 0.000000066 12 6 -0.000000373 0.000001991 -0.000000583 13 6 0.000000331 0.000001840 -0.000000294 14 6 0.000000096 0.000000093 0.000000150 15 6 -0.000000258 0.000000991 -0.000000213 16 6 0.000000093 -0.000000581 0.000000128 17 6 -0.000000718 -0.000001062 0.000000147 18 6 -0.000001396 -0.000001128 0.000000029 19 6 -0.000001209 0.000000403 0.000000074 20 6 -0.000001239 -0.000000156 0.000000345 21 6 0.000000311 0.000000639 -0.000000214 22 6 0.000000136 -0.000000009 0.000000186 23 6 0.000001282 -0.000000803 -0.000000143 24 6 0.000000518 -0.000000496 -0.000000084 25 6 0.000000146 -0.000000906 -0.000000026 26 6 0.000000673 -0.000001256 0.000000003 27 6 0.000000334 -0.000001469 0.000000015 28 6 -0.000000447 -0.000001316 0.000000151 29 6 -0.000000854 -0.000001140 0.000000089 30 6 -0.000000582 -0.000000697 0.000000106 31 6 -0.000000562 -0.000001925 -0.000000099 32 1 0.000000993 0.000001445 -0.000000056 33 1 -0.000000772 0.000002354 0.000000048 34 1 0.000000591 -0.000000544 0.000000015 35 1 -0.000001735 -0.000001334 0.000000077 36 1 -0.000000408 0.000000826 0.000000086 37 1 0.000001659 -0.000000998 -0.000000120 38 1 0.000001289 -0.000001261 -0.000000111 39 1 0.000000743 -0.000001744 -0.000000043 40 1 -0.000001450 -0.000001051 0.000000169 41 1 -0.000000901 -0.000000566 0.000000087 42 1 -0.000000352 0.000001938 0.000000024 43 1 0.000000604 0.000002020 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000091 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= 5.00D-12 DEPred=-2.75D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00169 0.00272 0.00948 0.01070 Eigenvalues --- 0.01192 0.01445 0.01550 0.01586 0.01808 Eigenvalues --- 0.01853 0.01904 0.01977 0.02056 0.02097 Eigenvalues --- 0.02109 0.02152 0.02159 0.02183 0.02194 Eigenvalues --- 0.02206 0.02212 0.02232 0.02264 0.02346 Eigenvalues --- 0.02449 0.02501 0.02560 0.02588 0.02735 Eigenvalues --- 0.02819 0.03448 0.04421 0.05215 0.05552 Eigenvalues --- 0.05759 0.06017 0.06580 0.07225 0.07630 Eigenvalues --- 0.08142 0.08416 0.08983 0.09883 0.12222 Eigenvalues --- 0.12934 0.14352 0.15764 0.15900 0.15964 Eigenvalues --- 0.16000 0.16005 0.16010 0.16020 0.16099 Eigenvalues --- 0.16630 0.17651 0.18199 0.19993 0.21162 Eigenvalues --- 0.21989 0.22339 0.22456 0.22936 0.23835 Eigenvalues --- 0.24055 0.24224 0.24458 0.24550 0.24943 Eigenvalues --- 0.25000 0.25088 0.25952 0.26526 0.27362 Eigenvalues --- 0.28166 0.29733 0.30220 0.30621 0.31701 Eigenvalues --- 0.32386 0.33230 0.34349 0.34818 0.34996 Eigenvalues --- 0.35058 0.35201 0.35243 0.35366 0.35412 Eigenvalues --- 0.35446 0.35474 0.35625 0.35685 0.35774 Eigenvalues --- 0.35974 0.36001 0.36359 0.40065 0.40771 Eigenvalues --- 0.42127 0.42561 0.43185 0.45809 0.46457 Eigenvalues --- 0.46630 0.47779 0.48170 0.48805 0.49729 Eigenvalues --- 0.50598 0.51125 0.51970 0.52468 0.53631 Eigenvalues --- 0.54702 0.56578 0.57691 0.58174 0.62988 Eigenvalues --- 0.64609 0.65758 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.20957292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48799 0.51201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.896724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728664 5.240373 7.314405 2 9 0 -1.080637 8.017149 3.887074 3 9 0 3.943634 9.708286 4.068814 4 8 0 3.113785 5.632455 4.849632 5 1 0 3.281572 5.418362 3.910197 6 7 0 5.204488 7.488148 0.927143 7 7 0 4.347985 6.049858 2.433563 8 7 0 4.956664 7.084273 3.061636 9 7 0 2.067653 7.504419 8.474063 10 7 0 -0.542281 9.411732 15.372950 11 6 0 4.520723 6.341025 1.156766 12 6 0 5.456270 7.929032 2.149056 13 6 0 4.961090 7.153266 4.512929 14 6 0 3.563062 6.915933 5.054262 15 6 0 2.450686 8.030462 4.956292 16 6 0 1.092905 7.559650 4.618245 17 6 0 0.153881 8.435576 4.211413 18 6 0 0.396635 9.854086 4.352661 19 6 0 1.686406 10.264987 4.332953 20 6 0 2.694102 9.394447 4.473635 21 6 0 3.120437 7.537252 6.307380 22 6 0 2.339137 6.871190 7.369672 23 6 0 1.068087 5.464906 8.880170 24 6 0 1.346622 6.719931 9.346404 25 6 0 0.942622 7.281763 10.650057 26 6 0 0.409685 6.470463 11.659766 27 6 0 0.024049 7.013107 12.874840 28 6 0 0.173745 8.386763 13.098828 29 6 0 0.711701 9.207180 12.101221 30 6 0 1.091727 8.653231 10.888876 31 6 0 -0.222149 8.953573 14.356526 32 1 0 4.140505 5.702657 0.372646 33 1 0 5.982679 8.833399 2.414467 34 1 0 0.856267 6.508250 4.715162 35 1 0 -0.442548 10.492163 4.624913 36 1 0 3.766635 8.309334 6.712135 37 1 0 0.510259 4.672831 9.357723 38 1 0 0.302085 5.402365 11.507452 39 1 0 -0.386284 6.377708 13.651225 40 1 0 0.828299 10.270523 12.276890 41 1 0 1.508688 9.282382 10.111788 42 1 0 5.361609 8.118892 4.807331 43 1 0 5.603853 6.362616 4.907839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229652 0.000000 3 F 5.949975 5.304364 0.000000 4 O 2.854364 4.920006 4.232107 0.000000 5 H 3.745909 5.077706 4.343608 0.978021 0.000000 6 N 7.611239 6.967340 4.048316 4.816696 4.108556 7 N 5.598100 5.954230 4.027610 2.744971 1.927815 8 N 5.648539 6.164463 2.987655 2.949730 2.510228 9 N 2.566248 5.587047 5.270916 4.211311 5.162761 10 N 9.354014 11.582748 12.165315 11.763927 12.726491 11 C 6.850077 6.452845 4.489043 4.014824 3.157244 12 C 6.914099 6.764586 3.023125 4.249073 3.759574 13 C 4.685723 6.135182 2.785782 2.416355 2.488766 14 C 3.358685 4.913140 2.985495 1.375151 1.905476 15 C 3.723790 3.689667 2.414872 2.490284 2.933897 16 C 3.612826 2.338419 3.611810 2.802066 3.142723 17 C 4.724174 1.343247 4.000294 4.126238 4.356232 18 C 5.642037 2.402799 3.561325 5.045003 5.309829 19 C 5.842738 3.592786 2.339821 4.874908 5.119868 20 C 5.124293 4.060746 1.350447 3.803958 4.058551 21 C 2.868237 4.872085 3.225248 2.398609 3.203458 22 C 1.742211 5.013638 4.638878 2.912927 3.868702 23 C 1.714175 6.005162 7.030234 4.523072 5.440800 24 C 2.542454 6.113808 6.597552 4.952417 5.915274 25 C 3.988948 7.097345 7.629342 6.409298 7.373511 26 C 4.704784 8.063997 8.977464 7.375116 8.331295 27 C 6.080027 9.110893 10.008658 8.709571 9.670547 28 C 6.765877 9.304112 9.874191 9.180375 10.144009 29 C 6.299475 8.491223 8.672720 8.434110 9.383616 30 C 4.982984 7.358600 7.467246 7.048849 7.997609 31 C 8.196645 10.546247 11.124764 10.608455 11.571498 32 H 7.363335 6.705848 5.453942 4.593745 3.651419 33 H 7.417268 7.261216 2.767669 4.940306 4.603875 34 H 3.020703 2.591159 4.493310 2.425178 2.778116 35 H 6.287196 2.660312 4.490246 6.026174 6.334300 36 H 3.732904 5.618041 2.995921 3.325780 4.055102 37 H 2.445765 6.606316 8.069476 5.293591 6.157234 38 H 4.432044 8.174300 9.334622 7.230848 8.160630 39 H 6.776564 9.925147 11.030120 9.501259 10.452805 40 H 7.123154 8.894422 8.797382 9.049822 9.978154 41 H 4.920526 6.859482 6.529004 6.602165 7.518876 42 H 5.269685 6.508437 2.254381 3.352144 3.524806 43 H 4.697668 6.961455 3.828028 2.595566 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618406 6.149575 0.000000 10 N 15.665468 14.235331 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400103 12 C 1.323194 2.200122 1.340159 7.188097 14.596315 13 C 3.609606 2.432524 1.452940 4.917913 12.382561 14 C 4.478261 2.869539 2.437422 3.778572 11.382363 15 C 4.910354 3.726485 3.280994 3.577450 10.925774 16 C 5.525800 4.200934 4.192571 3.977501 11.034842 17 C 6.098580 5.142266 5.120032 4.764427 11.225749 18 C 6.359818 5.811046 5.489306 5.029830 11.069057 19 C 5.629145 5.334697 4.735798 4.991480 11.294983 20 C 4.744852 4.252470 3.528433 4.468564 11.369677 21 C 5.769977 4.327317 3.756564 2.409138 9.955589 22 C 7.077927 5.392145 5.045397 1.301677 8.877465 23 C 9.189883 7.256626 7.183224 2.307308 7.767041 24 C 9.292860 7.566013 7.256960 1.377057 6.865348 25 C 10.617964 8.979135 8.586948 2.459720 5.389566 26 C 11.798942 10.040415 9.745749 3.737196 4.831670 27 C 13.031119 11.342157 10.983384 4.876940 3.509229 28 C 13.200977 11.689023 11.194553 5.074827 2.595166 29 C 12.165534 10.800687 10.209826 4.230163 3.509776 30 C 10.840127 9.427252 8.869333 2.846669 4.832414 31 C 14.558303 13.094836 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146048 33 H 2.151142 3.228109 2.128609 7.335688 14.520050 34 H 5.849472 4.196178 4.458611 4.072978 11.134388 35 H 7.388276 6.890957 6.573359 5.481212 10.802666 36 H 6.017300 4.873333 4.030272 2.576590 9.736106 37 H 10.051691 8.035442 8.076279 3.350257 7.729682 38 H 11.845969 9.956104 9.789062 4.091126 5.632944 39 H 13.942456 12.180177 11.882160 5.839032 3.491987 40 H 12.478357 11.273565 10.588508 4.863005 3.493080 41 H 10.061606 8.801474 8.150145 2.481075 5.648277 42 H 3.934257 3.308037 2.069268 4.967156 12.172086 43 H 4.155991 2.792323 2.085213 5.150376 12.513618 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644960 4.113928 2.695955 1.577706 0.000000 16 C 5.021636 5.027156 3.890899 2.589625 1.476315 17 C 5.726021 5.711850 4.984424 3.826516 2.448320 18 C 6.289948 5.844794 5.306069 4.376214 2.812312 19 C 5.789559 4.943477 4.520924 3.906186 2.442494 20 C 4.864315 3.896240 3.188052 2.689843 1.467197 21 C 5.469971 4.785527 2.599135 1.467058 1.586589 22 C 6.606103 6.171740 3.887825 2.619373 2.679693 23 C 8.505248 8.404520 6.089238 4.792489 4.887788 24 C 8.791398 8.375736 6.051003 4.834616 4.712699 25 C 10.188738 9.646710 7.336821 6.189787 5.937489 26 C 11.279646 10.865038 8.500517 7.333138 7.178848 27 C 12.569210 12.057794 9.711620 8.584608 8.344278 28 C 12.872223 12.166022 9.907464 8.852449 8.462405 29 C 11.937529 11.099108 8.936333 7.939755 7.447063 30 C 10.574417 9.795824 7.607533 6.570268 6.118020 31 C 14.267232 13.502461 11.269582 10.247532 9.816343 32 H 1.080243 3.137454 4.463135 4.870627 5.411467 33 H 3.151358 1.079550 2.875767 4.061987 4.424992 34 H 5.110616 5.455598 4.160110 2.758249 2.217531 35 H 7.341257 6.891702 6.352958 5.386899 3.813212 36 H 5.941802 4.880695 2.756759 2.175212 2.211894 37 H 9.280216 9.329028 7.030966 5.733314 5.866135 38 H 11.216715 10.978581 8.584598 7.387051 7.378420 39 H 13.423545 12.993919 10.616230 9.476011 9.294184 40 H 12.358483 11.378652 9.331470 8.420128 7.825673 41 H 9.895270 8.989998 6.913713 5.949714 5.388303 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741726 4.075260 3.659965 2.644534 22 C 3.097970 4.146956 4.666190 4.600606 3.857441 23 C 4.748954 5.608738 6.341458 6.640804 6.123950 24 C 4.808845 5.543844 5.971840 6.149599 5.719494 25 C 6.040080 6.588591 6.824379 7.025571 6.758647 26 C 7.157942 7.707469 8.052507 8.349289 8.087566 27 C 8.343412 8.780389 8.990968 9.289886 9.131276 28 C 8.570254 8.887571 8.871198 9.091558 9.042211 29 C 7.671675 7.947050 7.781898 7.900316 7.883213 30 C 6.365275 6.746513 6.681864 6.777280 6.653745 31 C 9.925044 10.165286 10.063356 10.287585 10.313603 32 H 5.546296 6.172370 6.862321 6.520851 5.704342 33 H 5.512618 6.112459 6.000190 4.918129 3.920419 34 H 1.082050 2.112273 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395626 4.394345 3.716508 2.708999 37 H 5.579951 6.385120 7.204787 7.609458 7.135625 38 H 7.262262 7.902817 8.427205 8.776951 8.434041 39 H 9.229285 9.676603 9.957984 10.307142 10.139903 40 H 8.128572 8.299023 7.946896 7.990151 8.070905 41 H 5.772321 6.112856 5.893306 5.864472 5.762511 42 H 4.309331 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133340 4.137209 3.768405 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295026 7.319069 9.048438 9.453516 10.878659 33 H 5.002719 6.455983 8.792341 8.602995 9.779299 34 H 2.953044 3.062197 4.298921 4.661937 5.985713 35 H 4.925146 5.327562 6.757407 6.302646 6.966185 36 H 1.085130 2.130343 4.480324 3.914337 4.953603 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954115 6.157831 5.889750 4.632829 3.404753 41 H 4.485168 3.744688 4.035361 2.679222 2.147706 42 H 2.758859 4.154237 6.485829 6.219356 7.373309 43 H 3.083154 4.120393 6.095774 6.160564 7.452850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227522 13.597622 12.712115 11.339843 33 H 11.050669 12.175308 12.169583 11.034316 9.786188 34 H 6.959051 8.217530 8.618613 7.865048 6.539964 35 H 8.147978 8.965648 8.753272 7.673243 6.706184 36 H 6.255367 7.325714 7.328349 6.259473 4.971777 37 H 2.922499 4.252458 5.282272 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736375 9.784406 8.718191 7.450007 43 H 8.519362 9.748356 10.033720 9.152565 7.834475 31 32 33 34 35 31 C 0.000000 32 H 15.005003 0.000000 33 H 13.458347 4.167036 0.000000 34 H 10.004923 5.503876 6.081087 0.000000 35 H 9.854955 7.875628 6.994363 4.191257 0.000000 36 H 8.646511 6.864668 4.863686 3.962580 5.180585 37 H 6.621873 9.745298 9.770696 5.004184 7.561214 38 H 4.582916 11.781661 11.257154 6.904006 8.592431 39 H 2.675719 14.045219 13.147579 9.022981 9.919991 40 H 2.676319 13.173729 11.220532 8.446017 7.759957 41 H 4.595837 10.704755 8.914422 6.102871 5.947831 42 H 11.093339 5.195740 2.573334 4.785475 6.273271 43 H 11.398818 4.810917 3.530607 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591558 2.279669 0.000000 39 H 8.314378 4.705799 2.453754 0.000000 40 H 6.591402 6.321142 4.956601 4.303257 0.000000 41 H 4.195568 4.776341 4.296312 4.955367 2.475281 42 H 2.491684 7.491128 8.824393 10.690390 8.998595 43 H 3.228090 6.971481 8.519725 10.598526 9.611480 41 42 43 41 H 0.000000 42 H 6.658526 0.000000 43 H 7.237161 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259073 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207546343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866052617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 728 585. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001252 -0.000000216 -0.000000129 2 9 -0.000000337 -0.000001688 -0.000000006 3 9 -0.000001212 0.000001111 0.000000006 4 8 0.000001060 0.000000667 -0.000000139 5 1 0.000001208 0.000000763 -0.000000096 6 7 0.000000095 0.000001832 0.000000046 7 7 0.000000733 0.000001511 -0.000000223 8 7 0.000000229 0.000001911 -0.000000062 9 7 0.000000138 -0.000000129 -0.000000037 10 7 -0.000000942 -0.000001920 0.000000257 11 6 0.000000536 0.000001510 -0.000000235 12 6 -0.000000146 0.000002203 0.000000152 13 6 0.000000145 0.000001665 0.000000104 14 6 0.000000362 0.000000971 -0.000000117 15 6 -0.000000159 0.000000011 0.000000279 16 6 -0.000000088 -0.000000411 -0.000000060 17 6 -0.000000362 -0.000001039 0.000000060 18 6 -0.000001246 -0.000000598 0.000000156 19 6 -0.000001797 -0.000000412 0.000000132 20 6 -0.000000860 0.000000670 0.000000094 21 6 0.000000017 0.000000603 -0.000000077 22 6 0.000000403 0.000000095 -0.000000092 23 6 0.000001211 -0.000000749 -0.000000075 24 6 0.000000446 -0.000000609 -0.000000045 25 6 0.000000204 -0.000000861 -0.000000019 26 6 0.000000567 -0.000001249 -0.000000008 27 6 0.000000341 -0.000001301 0.000000034 28 6 -0.000000407 -0.000001391 0.000000194 29 6 -0.000000884 -0.000001167 0.000000312 30 6 -0.000000507 -0.000000787 0.000000094 31 6 -0.000000608 -0.000001880 -0.000000350 32 1 0.000001005 0.000001431 -0.000000114 33 1 -0.000000711 0.000002345 0.000000046 34 1 0.000000586 -0.000000612 -0.000000094 35 1 -0.000001579 -0.000001375 0.000000263 36 1 -0.000000399 0.000000902 0.000000018 37 1 0.000001662 -0.000001063 -0.000000134 38 1 0.000001197 -0.000001278 -0.000000130 39 1 0.000000693 -0.000001771 -0.000000103 40 1 -0.000001375 -0.000001068 0.000000144 41 1 -0.000000862 -0.000000534 0.000000097 42 1 -0.000000307 0.000001872 -0.000000026 43 1 0.000000700 0.000002035 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000881 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 0.000000102 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= 6.82D-12 DEPred=-2.90D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00208 0.00279 0.00950 0.01079 Eigenvalues --- 0.01189 0.01495 0.01582 0.01590 0.01810 Eigenvalues --- 0.01856 0.01902 0.02000 0.02068 0.02098 Eigenvalues --- 0.02110 0.02152 0.02158 0.02189 0.02205 Eigenvalues --- 0.02211 0.02213 0.02232 0.02278 0.02383 Eigenvalues --- 0.02451 0.02507 0.02564 0.02598 0.02736 Eigenvalues --- 0.02871 0.03515 0.04811 0.05193 0.05693 Eigenvalues --- 0.05967 0.06154 0.06770 0.07325 0.07759 Eigenvalues --- 0.08188 0.08925 0.09026 0.09928 0.12329 Eigenvalues --- 0.13073 0.14839 0.15809 0.15922 0.15965 Eigenvalues --- 0.16000 0.16006 0.16023 0.16027 0.16112 Eigenvalues --- 0.16705 0.17685 0.18231 0.20200 0.21164 Eigenvalues --- 0.22011 0.22334 0.22701 0.22938 0.23865 Eigenvalues --- 0.24065 0.24215 0.24556 0.24861 0.24999 Eigenvalues --- 0.25007 0.25219 0.25959 0.26725 0.27697 Eigenvalues --- 0.28664 0.29945 0.30461 0.31184 0.31922 Eigenvalues --- 0.32366 0.33259 0.34381 0.34886 0.34999 Eigenvalues --- 0.35075 0.35205 0.35262 0.35368 0.35419 Eigenvalues --- 0.35470 0.35487 0.35649 0.35734 0.35802 Eigenvalues --- 0.35976 0.36026 0.36434 0.39622 0.40803 Eigenvalues --- 0.42205 0.42572 0.44081 0.45813 0.46576 Eigenvalues --- 0.46652 0.47831 0.48472 0.48964 0.49773 Eigenvalues --- 0.50861 0.51302 0.52386 0.52901 0.53673 Eigenvalues --- 0.55637 0.56657 0.57965 0.58479 0.63674 Eigenvalues --- 0.64702 0.67059 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.31238076D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13737 0.86263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00001 0.00001 0.00001 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00001 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00001 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.832744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728638 5.240386 7.314399 2 9 0 -1.080628 8.017107 3.887003 3 9 0 3.943629 9.708297 4.068843 4 8 0 3.113793 5.632459 4.849643 5 1 0 3.281588 5.418362 3.910211 6 7 0 5.204484 7.488159 0.927155 7 7 0 4.348004 6.049858 2.433579 8 7 0 4.956668 7.084283 3.061649 9 7 0 2.067642 7.504426 8.474066 10 7 0 -0.542229 9.411718 15.372982 11 6 0 4.520737 6.341026 1.156781 12 6 0 5.456259 7.929049 2.149067 13 6 0 4.961089 7.153280 4.512943 14 6 0 3.563061 6.915941 5.054271 15 6 0 2.450674 8.030462 4.956285 16 6 0 1.092904 7.559635 4.618224 17 6 0 0.153881 8.435548 4.211360 18 6 0 0.396620 9.854062 4.352591 19 6 0 1.686388 10.264979 4.332909 20 6 0 2.694086 9.394447 4.473627 21 6 0 3.120420 7.537262 6.307381 22 6 0 2.339120 6.871200 7.369671 23 6 0 1.068067 5.464916 8.880166 24 6 0 1.346609 6.719938 9.346406 25 6 0 0.942620 7.281765 10.650064 26 6 0 0.409646 6.470470 11.659758 27 6 0 0.024023 7.013110 12.874837 28 6 0 0.173771 8.386756 13.098848 29 6 0 0.711763 9.207168 12.101256 30 6 0 1.091774 8.653224 10.888905 31 6 0 -0.222109 8.953562 14.356552 32 1 0 4.140527 5.702650 0.372663 33 1 0 5.982653 8.833425 2.414477 34 1 0 0.856271 6.508235 4.715153 35 1 0 -0.442577 10.492135 4.624810 36 1 0 3.766608 8.309352 6.712136 37 1 0 0.510238 4.672840 9.357719 38 1 0 0.302005 5.402379 11.507427 39 1 0 -0.386339 6.377715 13.651210 40 1 0 0.828401 10.270504 12.276942 41 1 0 1.508764 9.282371 10.111829 42 1 0 5.361602 8.118907 4.807344 43 1 0 5.603854 6.362633 4.907857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229646 0.000000 3 F 5.949962 5.304370 0.000000 4 O 2.854364 4.919998 4.232107 0.000000 5 H 3.745908 5.077691 4.343616 0.978022 0.000000 6 N 7.611233 6.967288 4.048329 4.816692 4.108553 7 N 5.598100 5.954204 4.027627 2.744970 1.927814 8 N 5.648541 6.164439 2.987664 2.949729 2.510227 9 N 2.566248 5.587091 5.270898 4.211310 5.162761 10 N 9.354016 11.582855 12.165297 11.763926 12.726492 11 C 6.850072 6.452801 4.489061 4.014821 3.157241 12 C 6.914096 6.764544 3.023129 4.249069 3.759570 13 C 4.685729 6.135172 2.785779 2.416354 2.488765 14 C 3.358686 4.913137 2.985490 1.375151 1.905477 15 C 3.723783 3.689665 2.414870 2.490285 2.933898 16 C 3.612816 2.338419 3.611814 2.802063 3.142718 17 C 4.724170 1.343247 4.000298 4.126233 4.356221 18 C 5.642037 2.402797 3.561325 5.045000 5.309819 19 C 5.842739 3.592789 2.339821 4.874909 5.119867 20 C 5.124285 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872092 3.225231 2.398608 3.203457 22 C 1.742210 5.013656 4.638862 2.912926 3.868702 23 C 1.714175 6.005185 7.030218 4.523072 5.440800 24 C 2.542454 6.113854 6.597535 4.952416 5.915274 25 C 3.988949 7.097411 7.629324 6.409297 7.373511 26 C 4.704784 8.064039 8.977447 7.375116 8.331295 27 C 6.080028 9.110951 10.008640 8.709570 9.670547 28 C 6.765878 9.304205 9.874173 9.180374 10.144011 29 C 6.299477 8.491341 8.672702 8.434109 9.383618 30 C 4.982986 7.358709 7.467228 7.048848 7.997612 31 C 8.196647 10.546348 11.124745 10.608454 11.571499 32 H 7.363328 6.705800 5.453964 4.593742 3.651416 33 H 7.417265 7.261174 2.767661 4.940302 4.603871 34 H 3.020687 2.591158 4.493316 2.425176 2.778115 35 H 6.287204 2.660307 4.490245 6.026174 6.334290 36 H 3.732907 5.618049 2.995894 3.325779 4.055102 37 H 2.445764 6.606338 8.069461 5.293591 6.157234 38 H 4.432043 8.174309 9.334607 7.230848 8.160629 39 H 6.776564 9.925189 11.030102 9.501258 10.452804 40 H 7.123156 8.894564 8.797364 9.049821 9.978157 41 H 4.920529 6.859614 6.528986 6.602165 7.518879 42 H 5.269691 6.508435 2.254372 3.352143 3.524805 43 H 4.697678 6.961445 3.828023 2.595563 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172876 6.618406 6.149573 0.000000 10 N 15.665462 14.235330 13.682972 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400102 12 C 1.323194 2.200122 1.340160 7.188090 14.596304 13 C 3.609606 2.432523 1.452940 4.917910 12.382548 14 C 4.478257 2.869540 2.437421 3.778570 11.382360 15 C 4.910341 3.726486 3.280992 3.577458 10.925791 16 C 5.525774 4.200925 4.192560 3.977522 11.034885 17 C 6.098535 5.142245 5.120011 4.764466 11.225831 18 C 6.359769 5.811025 5.489285 5.029877 11.069152 19 C 5.629111 5.334688 4.735785 4.991511 11.295043 20 C 4.744838 4.252471 3.528429 4.468571 11.369696 21 C 5.769970 4.327317 3.756563 2.409138 9.955587 22 C 7.077921 5.392144 5.045396 1.301677 8.877465 23 C 9.189877 7.256626 7.183224 2.307308 7.767043 24 C 9.292854 7.566013 7.256958 1.377057 6.865348 25 C 10.617958 8.979135 8.586945 2.459720 5.389567 26 C 11.798937 10.040416 9.745750 3.737198 4.831670 27 C 13.031114 11.342157 10.983383 4.876941 3.509229 28 C 13.200971 11.689023 11.194548 5.074827 2.595166 29 C 12.165528 10.800687 10.209817 4.230160 3.509775 30 C 10.840120 9.427252 8.869324 2.846665 4.832414 31 C 14.558297 13.094835 12.565380 6.476620 1.159962 32 H 2.151164 2.100232 3.131396 8.554296 16.146051 33 H 2.151142 3.228109 2.128609 7.335678 14.520033 34 H 5.849455 4.196175 4.458605 4.072990 11.134421 35 H 7.388221 6.890935 6.573338 5.481276 10.802798 36 H 6.017295 4.873333 4.030272 2.576585 9.736095 37 H 10.051684 8.035442 8.076279 3.350257 7.729685 38 H 11.845966 9.956106 9.789067 4.091131 5.632943 39 H 13.942451 12.180177 11.882161 5.839034 3.491987 40 H 12.478349 11.273564 10.588495 4.863001 3.493079 41 H 10.061599 8.801474 8.150133 2.481069 5.648277 42 H 3.934259 3.308037 2.069268 4.967153 12.172070 43 H 4.155994 2.792317 2.085212 5.150372 12.513596 11 12 13 14 15 11 C 0.000000 12 C 2.093239 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612589 1.517844 0.000000 15 C 4.644953 4.113916 2.695958 1.577708 0.000000 16 C 5.021617 5.027133 3.890896 2.589624 1.476314 17 C 5.725985 5.711812 4.984417 3.826514 2.448319 18 C 6.289910 5.844753 5.306064 4.376215 2.812312 19 C 5.789536 4.943446 4.520924 3.906190 2.442498 20 C 4.864308 3.896224 3.188052 2.689843 1.467196 21 C 5.469967 4.785521 2.599137 1.467057 1.586589 22 C 6.606099 6.171735 3.887826 2.619373 2.679695 23 C 8.505244 8.404515 6.089239 4.792488 4.887788 24 C 8.791394 8.375730 6.051001 4.834615 4.712705 25 C 10.188736 9.646703 7.336816 6.189786 5.937499 26 C 11.279643 10.865036 8.500519 7.333139 7.178852 27 C 12.569207 12.057789 9.711619 8.584608 8.344286 28 C 12.872221 12.166013 9.907454 8.852447 8.462420 29 C 11.937529 11.099095 8.936316 7.939750 7.447084 30 C 10.574416 9.795811 7.607517 6.570264 6.118040 31 C 14.267231 13.502451 11.269570 10.247529 9.816359 32 H 1.080243 3.137453 4.463134 4.870625 5.411461 33 H 3.151357 1.079550 2.875768 4.061981 4.424977 34 H 5.110604 5.455584 4.160109 2.758248 2.217530 35 H 7.341213 6.891660 6.352958 5.386904 3.813215 36 H 5.941800 4.880691 2.756762 2.175211 2.211894 37 H 9.280211 9.329023 7.030968 5.733314 5.866134 38 H 11.216712 10.978583 8.584610 7.387055 7.378418 39 H 13.423542 12.993917 10.616233 9.476012 9.294188 40 H 12.358484 11.378635 9.331446 8.420122 7.825700 41 H 9.895270 8.989982 6.913690 5.949708 5.388330 42 H 4.146629 2.666729 1.086057 2.177810 2.916078 43 H 3.904379 3.175904 1.092807 2.119534 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784333 2.389596 1.353788 0.000000 20 C 2.439514 2.727803 2.346114 1.339061 0.000000 21 C 2.639048 3.741734 4.075273 3.659976 2.644532 22 C 3.097977 4.146973 4.666213 4.600621 3.857441 23 C 4.748960 5.608756 6.341481 6.640819 6.123948 24 C 4.808864 5.543881 5.971884 6.149627 5.719499 25 C 6.040107 6.588645 6.824441 7.025610 6.758657 26 C 7.157956 7.707502 8.052549 8.349316 8.087570 27 C 8.343433 8.780435 8.991024 9.289921 9.131284 28 C 8.570293 8.887644 8.871282 9.091612 9.042227 29 C 7.671728 7.947144 7.782005 7.900384 7.883236 30 C 6.365327 6.746602 6.681964 6.777344 6.653767 31 C 9.925086 10.165364 10.063447 10.287643 10.313622 32 H 5.546277 6.172332 6.862281 6.520828 5.704337 33 H 5.512594 6.112420 6.000147 4.918092 3.920398 34 H 1.082050 2.112273 3.396658 3.866307 3.430177 35 H 3.310181 2.180883 1.088803 2.160856 3.326625 36 H 3.477821 4.395635 4.394360 3.716519 2.708996 37 H 5.579955 6.385137 7.204809 7.609471 7.135623 38 H 7.262258 7.902825 8.427224 8.776964 8.434038 39 H 9.229298 9.676636 9.958028 10.307169 10.139907 40 H 8.128637 8.299136 7.947025 7.990233 8.070935 41 H 5.772388 6.112966 5.893430 5.864553 5.762541 42 H 4.309332 5.251269 5.279073 4.282279 2.975569 43 H 4.676042 5.872333 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508333 1.400622 27 C 7.279691 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295021 7.319064 9.048433 9.453514 10.878658 33 H 5.002711 6.455975 8.792335 8.602986 9.779289 34 H 2.953042 3.062197 4.298920 4.661948 5.985731 35 H 4.925167 5.327596 6.757443 6.302708 6.966272 36 H 1.085130 2.130342 4.480323 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211391 2.943399 38 H 6.288217 4.840278 2.737382 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758862 4.154238 6.485830 6.219354 7.373303 43 H 3.083158 4.120396 6.095777 6.160561 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912495 13.227520 13.597624 12.712119 11.339847 33 H 11.050665 12.175301 12.169569 11.034295 9.786169 34 H 6.959055 8.217541 8.618642 7.865091 6.540004 35 H 8.148041 8.965728 8.753389 7.673389 6.706319 36 H 6.255369 7.325713 7.328340 6.259455 4.971759 37 H 2.922495 4.252457 5.282275 5.303559 4.304203 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613640 9.736374 9.784394 8.718169 7.449987 43 H 8.519366 9.748354 10.033704 9.152537 7.834450 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458331 4.167035 0.000000 34 H 10.004954 5.503865 6.081070 0.000000 35 H 9.855081 7.875580 6.994317 4.191256 0.000000 36 H 8.646501 6.864665 4.863680 3.962578 5.180610 37 H 6.621876 9.745293 9.770691 5.004181 7.561248 38 H 4.582916 11.781654 11.257157 6.903992 8.592464 39 H 2.675719 14.045214 13.147576 9.022983 9.920056 40 H 2.676319 13.173737 11.220505 8.446070 7.760131 41 H 4.595836 10.704763 8.914397 6.102925 5.947995 42 H 11.093325 5.195741 2.573336 4.785476 6.273279 43 H 11.398798 4.810913 3.530616 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591569 2.279656 0.000000 39 H 8.314381 4.705796 2.453753 0.000000 40 H 6.591377 6.321150 4.956601 4.303256 0.000000 41 H 4.195538 4.776349 4.296313 4.955367 2.475281 42 H 2.491687 7.491129 8.824407 10.690395 8.998565 43 H 3.228097 6.971484 8.519742 10.598531 9.611443 41 42 43 41 H 0.000000 42 H 6.658496 0.000000 43 H 7.237124 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201970842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860477264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1760 1280. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2150 1824. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000000241 0.000000015 2 9 -0.000000421 -0.000001758 -0.000000014 3 9 -0.000001437 0.000001015 0.000000115 4 8 0.000001029 0.000000666 -0.000000143 5 1 0.000001226 0.000000798 -0.000000004 6 7 -0.000000175 0.000001907 -0.000000034 7 7 0.000001012 0.000001599 -0.000000448 8 7 0.000000096 0.000002073 -0.000000297 9 7 0.000000122 -0.000000201 -0.000000033 10 7 -0.000000929 -0.000001982 0.000000144 11 6 0.000000351 0.000001096 -0.000000218 12 6 0.000000078 0.000002271 0.000000756 13 6 0.000000137 0.000001693 0.000000179 14 6 0.000000225 0.000000758 -0.000000280 15 6 -0.000000029 0.000000266 0.000000316 16 6 -0.000000181 -0.000000419 -0.000000025 17 6 -0.000000222 -0.000001068 0.000000076 18 6 -0.000001144 -0.000000551 0.000000190 19 6 -0.000001781 -0.000000566 0.000000157 20 6 -0.000000739 0.000000842 -0.000000181 21 6 -0.000000041 0.000000591 0.000000064 22 6 0.000000540 0.000000160 -0.000000209 23 6 0.000001208 -0.000000659 -0.000000064 24 6 0.000000401 -0.000000665 0.000000007 25 6 0.000000262 -0.000000797 0.000000012 26 6 0.000000642 -0.000001228 -0.000000114 27 6 0.000000415 -0.000001349 0.000000091 28 6 -0.000000364 -0.000001582 0.000000008 29 6 -0.000000920 -0.000001030 0.000000229 30 6 -0.000000543 -0.000000976 0.000000015 31 6 -0.000000731 -0.000001644 0.000000031 32 1 0.000001002 0.000001415 -0.000000186 33 1 -0.000000694 0.000002409 0.000000051 34 1 0.000000579 -0.000000656 -0.000000127 35 1 -0.000001587 -0.000001302 0.000000211 36 1 -0.000000372 0.000000924 0.000000012 37 1 0.000001624 -0.000001095 -0.000000152 38 1 0.000001245 -0.000001307 -0.000000086 39 1 0.000000737 -0.000001804 -0.000000072 40 1 -0.000001456 -0.000001025 0.000000113 41 1 -0.000000943 -0.000000490 0.000000072 42 1 -0.000000314 0.000001874 -0.000000051 43 1 0.000000783 0.000002040 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000092 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= -1.82D-12 DEPred=-2.83D-11 R= 6.42D-02 Trust test= 6.42D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00194 0.00292 0.00863 0.01059 Eigenvalues --- 0.01173 0.01436 0.01535 0.01590 0.01808 Eigenvalues --- 0.01844 0.01892 0.01953 0.02055 0.02098 Eigenvalues --- 0.02106 0.02126 0.02152 0.02160 0.02192 Eigenvalues --- 0.02205 0.02212 0.02235 0.02262 0.02386 Eigenvalues --- 0.02455 0.02506 0.02566 0.02582 0.02742 Eigenvalues --- 0.02813 0.03454 0.04221 0.05233 0.05668 Eigenvalues --- 0.05752 0.06176 0.06644 0.07209 0.07574 Eigenvalues --- 0.08129 0.08333 0.09031 0.10118 0.12171 Eigenvalues --- 0.12990 0.14452 0.15688 0.15889 0.15964 Eigenvalues --- 0.15998 0.16004 0.16012 0.16019 0.16098 Eigenvalues --- 0.16697 0.17663 0.18184 0.20219 0.21185 Eigenvalues --- 0.21974 0.22384 0.22542 0.22931 0.23850 Eigenvalues --- 0.24023 0.24224 0.24383 0.24792 0.24989 Eigenvalues --- 0.25015 0.25160 0.25948 0.26668 0.27435 Eigenvalues --- 0.28618 0.29528 0.30577 0.30764 0.31802 Eigenvalues --- 0.32368 0.33220 0.34294 0.34846 0.34993 Eigenvalues --- 0.35038 0.35200 0.35258 0.35371 0.35382 Eigenvalues --- 0.35429 0.35480 0.35638 0.35678 0.35767 Eigenvalues --- 0.35974 0.35997 0.36336 0.39823 0.40379 Eigenvalues --- 0.42106 0.42562 0.43987 0.45777 0.46157 Eigenvalues --- 0.46636 0.47831 0.48271 0.48547 0.49705 Eigenvalues --- 0.50216 0.51231 0.52306 0.52834 0.53651 Eigenvalues --- 0.55107 0.56612 0.57704 0.58249 0.63749 Eigenvalues --- 0.64958 0.66255 1.28258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.06218299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94013 0.05987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000016 0.000004 NO Predicted change in Energy=-1.283204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728643 5.240383 7.314399 2 9 0 -1.080639 8.017120 3.887035 3 9 0 3.943618 9.708290 4.068805 4 8 0 3.113789 5.632457 4.849638 5 1 0 3.281581 5.418363 3.910204 6 7 0 5.204508 7.488149 0.927154 7 7 0 4.347996 6.049863 2.433573 8 7 0 4.956670 7.084280 3.061646 9 7 0 2.067643 7.504424 8.474063 10 7 0 -0.542238 9.411722 15.372973 11 6 0 4.520743 6.341026 1.156775 12 6 0 5.456281 7.929037 2.149067 13 6 0 4.961087 7.153279 4.512939 14 6 0 3.563058 6.915940 5.054265 15 6 0 2.450674 8.030461 4.956284 16 6 0 1.092899 7.559639 4.618228 17 6 0 0.153873 8.435557 4.211384 18 6 0 0.396616 9.854069 4.352630 19 6 0 1.686385 10.264978 4.332930 20 6 0 2.694086 9.394446 4.473622 21 6 0 3.120421 7.537261 6.307377 22 6 0 2.339121 6.871198 7.369669 23 6 0 1.068071 5.464913 8.880166 24 6 0 1.346611 6.719936 9.346404 25 6 0 0.942619 7.281765 10.650061 26 6 0 0.409657 6.470469 11.659760 27 6 0 0.024032 7.013110 12.874838 28 6 0 0.173765 8.386759 13.098841 29 6 0 0.711746 9.207173 12.101245 30 6 0 1.091760 8.653226 10.888895 31 6 0 -0.222117 8.953566 14.356544 32 1 0 4.140531 5.702654 0.372655 33 1 0 5.982688 8.833405 2.414479 34 1 0 0.856268 6.508237 4.715145 35 1 0 -0.442573 10.492142 4.624874 36 1 0 3.766612 8.309348 6.712133 37 1 0 0.510243 4.672838 9.357719 38 1 0 0.302027 5.402376 11.507433 39 1 0 -0.386321 6.377714 13.651214 40 1 0 0.828373 10.270510 12.276925 41 1 0 1.508741 9.282375 10.111815 42 1 0 5.361598 8.118907 4.807340 43 1 0 5.603852 6.362634 4.907856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229642 0.000000 3 F 5.949974 5.304362 0.000000 4 O 2.854365 4.920005 4.232106 0.000000 5 H 3.745909 5.077700 4.343607 0.978021 0.000000 6 N 7.611241 6.967337 4.048313 4.816698 4.108559 7 N 5.598101 5.954220 4.027604 2.744971 1.927816 8 N 5.648542 6.164459 2.987653 2.949731 2.510230 9 N 2.566247 5.587071 5.270920 4.211311 5.162761 10 N 9.354015 11.582814 12.165323 11.763927 12.726492 11 C 6.850078 6.452836 4.489038 4.014825 3.157246 12 C 6.914102 6.764586 3.023125 4.249074 3.759576 13 C 4.685727 6.135180 2.785782 2.416355 2.488767 14 C 3.358686 4.913140 2.985494 1.375151 1.905476 15 C 3.723785 3.689667 2.414872 2.490284 2.933896 16 C 3.612819 2.338419 3.611809 2.802066 3.142719 17 C 4.724165 1.343247 4.000292 4.126237 4.356228 18 C 5.642028 2.402799 3.561324 5.045003 5.309826 19 C 5.842730 3.592786 2.339821 4.874907 5.119865 20 C 5.124288 4.060746 1.350446 3.803958 4.058550 21 C 2.868238 4.872087 3.225248 2.398609 3.203457 22 C 1.742210 5.013645 4.638879 2.912927 3.868702 23 C 1.714175 6.005170 7.030235 4.523073 5.440801 24 C 2.542454 6.113832 6.597556 4.952417 5.915274 25 C 3.988949 7.097383 7.629347 6.409298 7.373512 26 C 4.704784 8.064017 8.977469 7.375117 8.331295 27 C 6.080028 9.110924 10.008664 8.709571 9.670548 28 C 6.765878 9.304168 9.874198 9.180375 10.144010 29 C 6.299476 8.491296 8.672728 8.434110 9.383618 30 C 4.982985 7.358668 7.467254 7.048849 7.997611 31 C 8.196646 10.546308 11.124771 10.608454 11.571499 32 H 7.363336 6.705836 5.453936 4.593746 3.651421 33 H 7.417272 7.261221 2.767675 4.940308 4.603878 34 H 3.020698 2.591159 4.493309 2.425176 2.778111 35 H 6.287185 2.660314 4.490245 6.026173 6.334296 36 H 3.732906 5.618044 2.995922 3.325779 4.055102 37 H 2.445764 6.606324 8.069476 5.293592 6.157234 38 H 4.432044 8.174297 9.334627 7.230849 8.160630 39 H 6.776564 9.925166 11.030126 9.501259 10.452805 40 H 7.123155 8.894513 8.797391 9.049821 9.978155 41 H 4.920528 6.859566 6.529012 6.602165 7.518878 42 H 5.269688 6.508437 2.254382 3.352144 3.524807 43 H 4.697675 6.961453 3.828028 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618405 6.149574 0.000000 10 N 15.665469 14.235329 13.682974 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188097 14.596311 13 C 3.609606 2.432524 1.452940 4.917908 12.382548 14 C 4.478262 2.869537 2.437422 3.778571 11.382361 15 C 4.910356 3.726483 3.280995 3.577457 10.925787 16 C 5.525800 4.200928 4.192569 3.977517 11.034874 17 C 6.098579 5.142258 5.120029 4.764447 11.225798 18 C 6.359819 5.811039 5.489304 5.029848 11.069106 19 C 5.629145 5.334691 4.735796 4.991492 11.295015 20 C 4.744853 4.252465 3.528432 4.468572 11.369694 21 C 5.769977 4.327315 3.756564 2.409138 9.955587 22 C 7.077928 5.392144 5.045397 1.301677 8.877465 23 C 9.189886 7.256628 7.183226 2.307308 7.767042 24 C 9.292863 7.566013 7.256959 1.377057 6.865348 25 C 10.617967 8.979134 8.586946 2.459720 5.389566 26 C 11.798945 10.040416 9.745750 3.737197 4.831670 27 C 13.031122 11.342157 10.983384 4.876941 3.509228 28 C 13.200979 11.689023 11.194549 5.074826 2.595166 29 C 12.165536 10.800686 10.209819 4.230160 3.509775 30 C 10.840129 9.427251 8.869326 2.846666 4.832414 31 C 14.558305 13.094834 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146054 33 H 2.151143 3.228109 2.128609 7.335689 14.520044 34 H 5.849470 4.196171 4.458608 4.072994 11.134422 35 H 7.388277 6.890951 6.573357 5.481231 10.802725 36 H 6.017300 4.873331 4.030271 2.576586 9.736097 37 H 10.051693 8.035443 8.076280 3.350258 7.729685 38 H 11.845973 9.956106 9.789067 4.091130 5.632943 39 H 13.942459 12.180178 11.882161 5.839033 3.491987 40 H 12.478358 11.273562 10.588497 4.863001 3.493080 41 H 10.061608 8.801472 8.150136 2.481071 5.648277 42 H 3.934257 3.308036 2.069268 4.967151 12.172069 43 H 4.155990 2.792325 2.085213 5.150369 12.513595 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612594 1.517843 0.000000 15 C 4.644959 4.113931 2.695955 1.577706 0.000000 16 C 5.021631 5.027157 3.890898 2.589625 1.476316 17 C 5.726015 5.711851 4.984423 3.826515 2.448320 18 C 6.289943 5.844797 5.306069 4.376214 2.812313 19 C 5.789555 4.943480 4.520923 3.906185 2.442493 20 C 4.864312 3.896242 3.188051 2.689842 1.467197 21 C 5.469971 4.785528 2.599135 1.467058 1.586588 22 C 6.606103 6.171742 3.887824 2.619374 2.679694 23 C 8.505250 8.404522 6.089238 4.792490 4.887788 24 C 8.791400 8.375737 6.051000 4.834616 4.712704 25 C 10.188740 9.646710 7.336815 6.189787 5.937497 26 C 11.279648 10.865041 8.500516 7.333140 7.178852 27 C 12.569212 12.057795 9.711617 8.584609 8.344285 28 C 12.872225 12.166020 9.907453 8.852447 8.462417 29 C 11.937532 11.099103 8.936317 7.939752 7.447079 30 C 10.574420 9.795820 7.607519 6.570265 6.118035 31 C 14.267235 13.502458 11.269569 10.247530 9.816355 32 H 1.080243 3.137455 4.463136 4.870627 5.411465 33 H 3.151358 1.079550 2.875766 4.061989 4.424999 34 H 5.110610 5.455599 4.160109 2.758248 2.217531 35 H 7.341252 6.891706 6.352958 5.386898 3.813212 36 H 5.941801 4.880696 2.756758 2.175212 2.211894 37 H 9.280218 9.329030 7.030966 5.733315 5.866135 38 H 11.216718 10.978587 8.584605 7.387055 7.378419 39 H 13.423547 12.993922 10.616230 9.476013 9.294188 40 H 12.358486 11.378644 9.331449 8.420123 7.825693 41 H 9.895273 8.989992 6.913693 5.949710 5.388323 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741728 4.075261 3.659965 2.644533 22 C 3.097975 4.146961 4.666195 4.600607 3.857443 23 C 4.748959 5.608743 6.341461 6.640805 6.123951 24 C 4.808859 5.543862 5.971856 6.149609 5.719501 25 C 6.040100 6.588620 6.824406 7.025588 6.758657 26 C 7.157953 7.707483 8.052520 8.349298 8.087572 27 C 8.343427 8.780412 8.990990 9.289901 9.131285 28 C 8.570283 8.887614 8.871239 9.091586 9.042226 29 C 7.671714 7.947107 7.781955 7.900354 7.883234 30 C 6.365313 6.746567 6.681917 6.777315 6.653764 31 C 9.925075 10.165332 10.063401 10.287615 10.313620 32 H 5.546291 6.172361 6.862314 6.520844 5.704338 33 H 5.512624 6.112465 6.000199 4.918137 3.920426 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395629 4.394348 3.716509 2.709000 37 H 5.579954 6.385124 7.204789 7.609458 7.135626 38 H 7.262260 7.902814 8.427202 8.776950 8.434042 39 H 9.229295 9.676617 9.957997 10.307151 10.139910 40 H 8.128619 8.299094 7.946968 7.990199 8.070930 41 H 5.772369 6.112925 5.893375 5.864519 5.762536 42 H 4.309331 5.251269 5.279072 4.282275 2.975565 43 H 4.676046 5.872338 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319069 9.048441 9.453519 10.878663 33 H 5.002721 6.455985 8.792344 8.602996 9.779299 34 H 2.953046 3.062204 4.298928 4.661954 5.985735 35 H 4.925146 5.327565 6.757409 6.302663 6.966215 36 H 1.085130 2.130342 4.480323 3.914335 4.953599 37 H 4.931788 3.482805 1.080098 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744686 4.035364 2.679222 2.147706 42 H 2.758859 4.154236 6.485829 6.219353 7.373301 43 H 3.083155 4.120392 6.095774 6.160558 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912502 13.227526 13.597628 12.712122 11.339850 33 H 11.050672 12.175309 12.169580 11.034309 9.786182 34 H 6.959063 8.217548 8.618644 7.865088 6.540002 35 H 8.147992 8.965672 8.753321 7.673312 6.706247 36 H 6.255368 7.325713 7.328341 6.259459 4.971763 37 H 2.922497 4.252458 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736371 9.784393 8.718171 7.449988 43 H 8.519360 9.748349 10.033702 9.152538 7.834451 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458342 4.167036 0.000000 34 H 10.004955 5.503869 6.081090 0.000000 35 H 9.855010 7.875621 6.994371 4.191257 0.000000 36 H 8.646502 6.864667 4.863688 3.962583 5.180586 37 H 6.621876 9.745301 9.770699 5.004190 7.561215 38 H 4.582916 11.781662 11.257162 6.904005 8.592425 39 H 2.675719 14.045221 13.147582 9.022992 9.920005 40 H 2.676319 13.173738 11.220521 8.446064 7.760046 41 H 4.595836 10.704764 8.914413 6.102918 5.947914 42 H 11.093324 5.195740 2.573333 4.785474 6.273272 43 H 11.398797 4.810918 3.530603 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591566 2.279660 0.000000 39 H 8.314380 4.705797 2.453753 0.000000 40 H 6.591383 6.321148 4.956601 4.303257 0.000000 41 H 4.195546 4.776347 4.296313 4.955367 2.475281 42 H 2.491683 7.491128 8.824401 10.690390 8.998569 43 H 3.228090 6.971481 8.519734 10.598524 9.611446 41 42 43 41 H 0.000000 42 H 6.658500 0.000000 43 H 7.237128 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201239101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859745541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001274 -0.000000263 -0.000000192 2 9 -0.000000287 -0.000001663 -0.000000002 3 9 -0.000001032 0.000001271 0.000000173 4 8 0.000001063 0.000000730 -0.000000057 5 1 0.000001248 0.000000733 -0.000000215 6 7 -0.000000051 0.000002053 -0.000000044 7 7 0.000000977 0.000001404 -0.000000080 8 7 0.000000206 0.000001758 0.000000088 9 7 0.000000056 -0.000000208 -0.000000108 10 7 -0.000000909 -0.000002018 -0.000000012 11 6 0.000000663 0.000001674 -0.000000073 12 6 -0.000000322 0.000002019 -0.000000113 13 6 0.000000323 0.000001644 -0.000000102 14 6 0.000000279 0.000000820 0.000000008 15 6 -0.000000412 0.000000292 -0.000000292 16 6 0.000000143 -0.000000457 0.000000197 17 6 -0.000000475 -0.000000906 0.000000181 18 6 -0.000001451 -0.000001222 0.000000131 19 6 -0.000001389 0.000000318 0.000000012 20 6 -0.000001154 -0.000000001 0.000000265 21 6 0.000000029 0.000000484 0.000000080 22 6 0.000000438 0.000000133 0.000000088 23 6 0.000001247 -0.000000751 -0.000000147 24 6 0.000000542 -0.000000466 -0.000000035 25 6 0.000000175 -0.000000894 0.000000035 26 6 0.000000676 -0.000001199 -0.000000088 27 6 0.000000347 -0.000001610 -0.000000099 28 6 -0.000000373 -0.000001471 -0.000000050 29 6 -0.000000775 -0.000001059 0.000000018 30 6 -0.000000543 -0.000000819 0.000000051 31 6 -0.000000791 -0.000001542 0.000000470 32 1 0.000001005 0.000001452 -0.000000132 33 1 -0.000000792 0.000002430 0.000000030 34 1 0.000000584 -0.000000525 -0.000000002 35 1 -0.000001646 -0.000001284 0.000000038 36 1 -0.000000438 0.000000936 0.000000002 37 1 0.000001626 -0.000001068 -0.000000123 38 1 0.000001212 -0.000001274 -0.000000115 39 1 0.000000681 -0.000001776 -0.000000016 40 1 -0.000001414 -0.000001012 0.000000190 41 1 -0.000000882 -0.000000544 0.000000107 42 1 -0.000000339 0.000001881 0.000000006 43 1 0.000000681 0.000002001 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000886 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 0.000000090 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= -2.64D-11 DEPred=-1.28D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00177 0.00344 0.00954 0.01075 Eigenvalues --- 0.01250 0.01491 0.01568 0.01597 0.01810 Eigenvalues --- 0.01855 0.01899 0.02008 0.02060 0.02100 Eigenvalues --- 0.02109 0.02152 0.02158 0.02186 0.02200 Eigenvalues --- 0.02205 0.02213 0.02234 0.02273 0.02357 Eigenvalues --- 0.02452 0.02522 0.02584 0.02603 0.02744 Eigenvalues --- 0.02779 0.03523 0.04713 0.05318 0.05554 Eigenvalues --- 0.05810 0.06133 0.06579 0.07257 0.07693 Eigenvalues --- 0.08004 0.08418 0.09109 0.10061 0.12431 Eigenvalues --- 0.13064 0.14945 0.15805 0.15902 0.15964 Eigenvalues --- 0.16000 0.16005 0.16012 0.16029 0.16116 Eigenvalues --- 0.16701 0.17662 0.18209 0.20408 0.21223 Eigenvalues --- 0.22004 0.22492 0.22866 0.22936 0.23858 Eigenvalues --- 0.24062 0.24229 0.24530 0.24692 0.24962 Eigenvalues --- 0.25004 0.25213 0.25964 0.26898 0.27738 Eigenvalues --- 0.28169 0.29825 0.30663 0.30813 0.31742 Eigenvalues --- 0.32406 0.33255 0.34363 0.34844 0.34988 Eigenvalues --- 0.35072 0.35208 0.35248 0.35366 0.35413 Eigenvalues --- 0.35439 0.35473 0.35691 0.35716 0.35785 Eigenvalues --- 0.35976 0.35999 0.36423 0.39813 0.40647 Eigenvalues --- 0.42129 0.42561 0.44373 0.45822 0.46609 Eigenvalues --- 0.46645 0.47823 0.48542 0.48967 0.49808 Eigenvalues --- 0.50767 0.51264 0.52363 0.53054 0.53764 Eigenvalues --- 0.55418 0.56675 0.57868 0.58390 0.63507 Eigenvalues --- 0.64853 0.67102 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.90463742D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15381 0.84619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.180602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728630 5.240388 7.314396 2 9 0 -1.080632 8.017107 3.887002 3 9 0 3.943622 9.708295 4.068825 4 8 0 3.113791 5.632459 4.849642 5 1 0 3.281591 5.418360 3.910211 6 7 0 5.204493 7.488157 0.927159 7 7 0 4.348011 6.049856 2.433580 8 7 0 4.956670 7.084283 3.061651 9 7 0 2.067640 7.504426 8.474065 10 7 0 -0.542219 9.411716 15.372986 11 6 0 4.520748 6.341022 1.156782 12 6 0 5.456264 7.929049 2.149071 13 6 0 4.961087 7.153281 4.512945 14 6 0 3.563058 6.915942 5.054269 15 6 0 2.450671 8.030462 4.956283 16 6 0 1.092901 7.559635 4.618219 17 6 0 0.153877 8.435549 4.211360 18 6 0 0.396615 9.854062 4.352598 19 6 0 1.686383 10.264976 4.332911 20 6 0 2.694084 9.394446 4.473621 21 6 0 3.120416 7.537264 6.307379 22 6 0 2.339115 6.871201 7.369669 23 6 0 1.068060 5.464918 8.880164 24 6 0 1.346606 6.719939 9.346405 25 6 0 0.942619 7.281765 10.650064 26 6 0 0.409646 6.470470 11.659758 27 6 0 0.024026 7.013110 12.874838 28 6 0 0.173775 8.386756 13.098850 29 6 0 0.711766 9.207168 12.101258 30 6 0 1.091775 8.653224 10.888905 31 6 0 -0.222102 8.953562 14.356555 32 1 0 4.140543 5.702645 0.372663 33 1 0 5.982656 8.833426 2.414481 34 1 0 0.856270 6.508234 4.715141 35 1 0 -0.442579 10.492135 4.624826 36 1 0 3.766603 8.309353 6.712134 37 1 0 0.510231 4.672843 9.357716 38 1 0 0.302003 5.402379 11.507426 39 1 0 -0.386336 6.377714 13.651211 40 1 0 0.828406 10.270504 12.276944 41 1 0 1.508764 9.282371 10.111829 42 1 0 5.361598 8.118910 4.807346 43 1 0 5.603853 6.362636 4.907862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229641 0.000000 3 F 5.949967 5.304366 0.000000 4 O 2.854365 4.920000 4.232107 0.000000 5 H 3.745909 5.077697 4.343614 0.978021 0.000000 6 N 7.611234 6.967299 4.048317 4.816693 4.108554 7 N 5.598103 5.954215 4.027621 2.744973 1.927817 8 N 5.648542 6.164445 2.987659 2.949730 2.510228 9 N 2.566247 5.587093 5.270910 4.211310 5.162762 10 N 9.354015 11.582860 12.165311 11.763926 12.726493 11 C 6.850075 6.452814 4.489052 4.014823 3.157243 12 C 6.914097 6.764552 3.023120 4.249069 3.759571 13 C 4.685730 6.135175 2.785780 2.416355 2.488764 14 C 3.358687 4.913138 2.985492 1.375151 1.905477 15 C 3.723782 3.689667 2.414872 2.490285 2.933900 16 C 3.612815 2.338419 3.611811 2.802064 3.142721 17 C 4.724164 1.343247 4.000295 4.126234 4.356227 18 C 5.642030 2.402799 3.561325 5.045001 5.309826 19 C 5.842732 3.592787 2.339821 4.874907 5.119868 20 C 5.124285 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013655 4.638870 2.912927 3.868702 23 C 1.714175 6.005182 7.030227 4.523073 5.440801 24 C 2.542454 6.113854 6.597546 4.952417 5.915275 25 C 3.988949 7.097413 7.629337 6.409297 7.373512 26 C 4.704784 8.064041 8.977459 7.375117 8.331295 27 C 6.080028 9.110954 10.008653 8.709571 9.670548 28 C 6.765878 9.304209 9.874186 9.180374 10.144012 29 C 6.299476 8.491345 8.672716 8.434109 9.383619 30 C 4.982986 7.358712 7.467242 7.048849 7.997613 31 C 8.196646 10.546353 11.124759 10.608454 11.571500 32 H 7.363332 6.705817 5.453955 4.593744 3.651419 33 H 7.417265 7.261179 2.767654 4.940302 4.603871 34 H 3.020691 2.591158 4.493312 2.425175 2.778114 35 H 6.287192 2.660312 4.490245 6.026173 6.334296 36 H 3.732908 5.618048 2.995907 3.325779 4.055102 37 H 2.445764 6.606334 8.069468 5.293592 6.157235 38 H 4.432043 8.174310 9.334618 7.230849 8.160630 39 H 6.776564 9.925192 11.030115 9.501258 10.452805 40 H 7.123155 8.894568 8.797378 9.049821 9.978158 41 H 4.920528 6.859617 6.529000 6.602165 7.518880 42 H 5.269691 6.508435 2.254377 3.352144 3.524805 43 H 4.697680 6.961448 3.828026 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149572 0.000000 10 N 15.665462 14.235332 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188089 14.596302 13 C 3.609606 2.432523 1.452940 4.917907 12.382544 14 C 4.478256 2.869541 2.437421 3.778570 11.382360 15 C 4.910343 3.726490 3.280993 3.577460 10.925794 16 C 5.525778 4.200931 4.192562 3.977526 11.034892 17 C 6.098545 5.142256 5.120017 4.764466 11.225834 18 C 6.359783 5.811037 5.489292 5.029872 11.069148 19 C 5.629118 5.334694 4.735788 4.991508 11.295042 20 C 4.744838 4.252473 3.528429 4.468575 11.369701 21 C 5.769970 4.327319 3.756564 2.409138 9.955586 22 C 7.077921 5.392147 5.045396 1.301677 8.877465 23 C 9.189878 7.256629 7.183225 2.307308 7.767043 24 C 9.292855 7.566015 7.256958 1.377057 6.865348 25 C 10.617959 8.979137 8.586944 2.459720 5.389567 26 C 11.798938 10.040418 9.745750 3.737198 4.831670 27 C 13.031115 11.342160 10.983382 4.876941 3.509229 28 C 13.200972 11.689026 11.194546 5.074826 2.595166 29 C 12.165528 10.800689 10.209816 4.230160 3.509776 30 C 10.840121 9.427254 8.869323 2.846665 4.832414 31 C 14.558297 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146057 33 H 2.151142 3.228110 2.128609 7.335676 14.520029 34 H 5.849453 4.196175 4.458603 4.073000 11.134435 35 H 7.388238 6.890948 6.573345 5.481263 10.802785 36 H 6.017294 4.873335 4.030271 2.576584 9.736093 37 H 10.051686 8.035445 8.076280 3.350258 7.729686 38 H 11.845967 9.956108 9.789067 4.091131 5.632943 39 H 13.942452 12.180180 11.882160 5.839034 3.491988 40 H 12.478350 11.273566 10.588493 4.863000 3.493080 41 H 10.061600 8.801476 8.150132 2.481069 5.648277 42 H 3.934258 3.308037 2.069268 4.967150 12.172065 43 H 4.155994 2.792318 2.085212 5.150368 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644957 4.113916 2.695956 1.577707 0.000000 16 C 5.021623 5.027136 3.890896 2.589624 1.476315 17 C 5.725998 5.711820 4.984419 3.826514 2.448320 18 C 6.289926 5.844763 5.306066 4.376215 2.812313 19 C 5.789545 4.943451 4.520923 3.906187 2.442495 20 C 4.864311 3.896224 3.188052 2.689843 1.467196 21 C 5.469970 4.785521 2.599136 1.467057 1.586588 22 C 6.606101 6.171734 3.887825 2.619373 2.679695 23 C 8.505247 8.404516 6.089239 4.792489 4.887788 24 C 8.791398 8.375730 6.051000 4.834616 4.712707 25 C 10.188739 9.646702 7.336813 6.189786 5.937501 26 C 11.279646 10.865035 8.500517 7.333140 7.178854 27 C 12.569211 12.057788 9.711616 8.584608 8.344288 28 C 12.872225 12.166012 9.907450 8.852447 8.462423 29 C 11.937532 11.099093 8.936312 7.939750 7.447087 30 C 10.574419 9.795810 7.607514 6.570264 6.118042 31 C 14.267235 13.502449 11.269566 10.247529 9.816361 32 H 1.080243 3.137455 4.463135 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061980 4.424977 34 H 5.110604 5.455582 4.160108 2.758248 2.217531 35 H 7.341232 6.891671 6.352958 5.386901 3.813214 36 H 5.941801 4.880690 2.756760 2.175211 2.211893 37 H 9.280214 9.329024 7.030968 5.733315 5.866134 38 H 11.216715 10.978583 8.584608 7.387056 7.378420 39 H 13.423545 12.993915 10.616230 9.476013 9.294190 40 H 12.358487 11.378633 9.331442 8.420121 7.825702 41 H 9.895274 8.989981 6.913687 5.949708 5.388333 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175903 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075269 3.659971 2.644533 22 C 3.097979 4.146971 4.666207 4.600616 3.857443 23 C 4.748961 5.608753 6.341473 6.640812 6.123950 24 C 4.808867 5.543880 5.971878 6.149623 5.719503 25 C 6.040112 6.588644 6.824435 7.025607 6.758661 26 C 7.157960 7.707502 8.052543 8.349313 8.087574 27 C 8.343438 8.780435 8.991019 9.289919 9.131288 28 C 8.570299 8.887645 8.871277 9.091610 9.042232 29 C 7.671734 7.947145 7.782000 7.900383 7.883241 30 C 6.365332 6.746602 6.681959 6.777342 6.653771 31 C 9.925092 10.165366 10.063442 10.287641 10.313627 32 H 5.546285 6.172347 6.862299 6.520838 5.704341 33 H 5.512595 6.112426 6.000154 4.918096 3.920397 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394356 3.716515 2.708998 37 H 5.579956 6.385133 7.204801 7.609465 7.135624 38 H 7.262262 7.902824 8.427218 8.776960 8.434042 39 H 9.229303 9.676636 9.958022 10.307166 10.139912 40 H 8.128643 8.299138 7.947020 7.990232 8.070940 41 H 5.772393 6.112967 5.893424 5.864551 5.762546 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295025 7.319068 9.048438 9.453519 10.878663 33 H 5.002710 6.455974 8.792334 8.602985 9.779287 34 H 2.953046 3.062204 4.298928 4.661958 5.985743 35 H 4.925158 5.327584 6.757429 6.302694 6.966257 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931788 3.482805 1.080098 2.211392 2.943399 38 H 6.288217 4.840279 2.737382 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485160 3.744685 4.035365 2.679222 2.147706 42 H 2.758861 4.154237 6.485830 6.219352 7.373300 43 H 3.083157 4.120394 6.095777 6.160559 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227525 13.597629 12.712125 11.339852 33 H 11.050663 12.175298 12.169566 11.034292 9.786166 34 H 6.959066 8.217554 8.618655 7.865103 6.540016 35 H 8.148027 8.965714 8.753376 7.673375 6.706305 36 H 6.255369 7.325712 7.328338 6.259453 4.971757 37 H 2.922496 4.252458 5.282276 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736371 9.784390 8.718165 7.449983 43 H 8.519362 9.748349 10.033698 9.152531 7.834444 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458327 4.167036 0.000000 34 H 10.004967 5.503866 6.081068 0.000000 35 H 9.855068 7.875603 6.994326 4.191257 0.000000 36 H 8.646499 6.864667 4.863678 3.962582 5.180599 37 H 6.621877 9.745298 9.770690 5.004188 7.561233 38 H 4.582916 11.781659 11.257155 6.904003 8.592450 39 H 2.675719 14.045219 13.147573 9.022996 9.920042 40 H 2.676319 13.173742 11.220501 8.446082 7.760118 41 H 4.595836 10.704768 8.914394 6.102936 5.947980 42 H 11.093320 5.195741 2.573333 4.785474 6.273276 43 H 11.398791 4.810914 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591569 2.279657 0.000000 39 H 8.314380 4.705797 2.453753 0.000000 40 H 6.591375 6.321150 4.956601 4.303257 0.000000 41 H 4.195537 4.776349 4.296313 4.955367 2.475281 42 H 2.491685 7.491129 8.824405 10.690391 8.998560 43 H 3.228094 6.971484 8.519739 10.598526 9.611435 41 42 43 41 H 0.000000 42 H 6.658492 0.000000 43 H 7.237118 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200068170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858574621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2316 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3420 2682. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001311 -0.000000291 -0.000000109 2 9 -0.000000256 -0.000001664 0.000000055 3 9 -0.000001164 0.000001158 0.000000066 4 8 0.000001125 0.000000746 -0.000000084 5 1 0.000001191 0.000000789 -0.000000151 6 7 0.000000053 0.000002018 -0.000000065 7 7 0.000000743 0.000001479 -0.000000097 8 7 0.000000218 0.000001770 -0.000000089 9 7 0.000000039 -0.000000123 0.000000034 10 7 -0.000000941 -0.000001975 0.000000086 11 6 0.000000674 0.000001614 -0.000000052 12 6 -0.000000195 0.000002033 -0.000000010 13 6 0.000000211 0.000001707 0.000000026 14 6 0.000000246 0.000000645 -0.000000043 15 6 -0.000000088 0.000000359 0.000000036 16 6 -0.000000032 -0.000000508 0.000000018 17 6 -0.000000549 -0.000000880 0.000000031 18 6 -0.000001212 -0.000000864 0.000000163 19 6 -0.000001637 -0.000000157 0.000000141 20 6 -0.000001081 0.000000428 0.000000076 21 6 0.000000061 0.000000539 -0.000000018 22 6 0.000000397 0.000000070 -0.000000076 23 6 0.000001240 -0.000000671 -0.000000123 24 6 0.000000482 -0.000000615 -0.000000006 25 6 0.000000216 -0.000000862 -0.000000011 26 6 0.000000693 -0.000001207 -0.000000066 27 6 0.000000377 -0.000001488 -0.000000022 28 6 -0.000000399 -0.000001465 0.000000030 29 6 -0.000000859 -0.000001087 0.000000103 30 6 -0.000000569 -0.000000845 0.000000049 31 6 -0.000000711 -0.000001664 0.000000171 32 1 0.000001001 0.000001461 -0.000000120 33 1 -0.000000753 0.000002366 0.000000025 34 1 0.000000578 -0.000000656 -0.000000042 35 1 -0.000001622 -0.000001350 0.000000177 36 1 -0.000000406 0.000000923 0.000000030 37 1 0.000001642 -0.000001049 -0.000000145 38 1 0.000001247 -0.000001288 -0.000000103 39 1 0.000000725 -0.000001779 -0.000000036 40 1 -0.000001451 -0.000001017 0.000000156 41 1 -0.000000915 -0.000000526 0.000000095 42 1 -0.000000324 0.000001904 0.000000004 43 1 0.000000697 0.000002022 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000881 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 0.000000024 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= 1.59D-11 DEPred=-4.18D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00191 0.00258 0.00876 0.01070 Eigenvalues --- 0.01203 0.01452 0.01529 0.01590 0.01809 Eigenvalues --- 0.01852 0.01898 0.01983 0.02058 0.02098 Eigenvalues --- 0.02102 0.02123 0.02152 0.02159 0.02191 Eigenvalues --- 0.02205 0.02212 0.02235 0.02277 0.02367 Eigenvalues --- 0.02449 0.02507 0.02571 0.02587 0.02727 Eigenvalues --- 0.02766 0.03514 0.04346 0.05255 0.05589 Eigenvalues --- 0.05772 0.06076 0.06645 0.07203 0.07577 Eigenvalues --- 0.08125 0.08424 0.09017 0.09908 0.12343 Eigenvalues --- 0.13131 0.14626 0.15720 0.15891 0.15962 Eigenvalues --- 0.15999 0.16004 0.16012 0.16027 0.16115 Eigenvalues --- 0.16663 0.17652 0.18198 0.20318 0.21161 Eigenvalues --- 0.21964 0.22224 0.22798 0.22973 0.23818 Eigenvalues --- 0.24072 0.24231 0.24451 0.24763 0.24955 Eigenvalues --- 0.25001 0.25191 0.25949 0.26898 0.27583 Eigenvalues --- 0.28355 0.29662 0.30543 0.30997 0.31839 Eigenvalues --- 0.32401 0.33219 0.34317 0.34859 0.34997 Eigenvalues --- 0.35039 0.35202 0.35241 0.35365 0.35399 Eigenvalues --- 0.35432 0.35472 0.35672 0.35731 0.35791 Eigenvalues --- 0.35976 0.35994 0.36387 0.39742 0.40539 Eigenvalues --- 0.42138 0.42560 0.43528 0.45791 0.46324 Eigenvalues --- 0.46650 0.47829 0.48432 0.48563 0.49738 Eigenvalues --- 0.50432 0.51314 0.52362 0.52739 0.53635 Eigenvalues --- 0.55405 0.56700 0.57926 0.58236 0.63546 Eigenvalues --- 0.64983 0.66241 1.28258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.64961228D-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: 0.91080 0.08920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.482641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728633 5.240388 7.314397 2 9 0 -1.080636 8.017099 3.887009 3 9 0 3.943614 9.708294 4.068816 4 8 0 3.113794 5.632458 4.849643 5 1 0 3.281589 5.418362 3.910210 6 7 0 5.204505 7.488157 0.927159 7 7 0 4.348005 6.049864 2.433578 8 7 0 4.956671 7.084286 3.061651 9 7 0 2.067640 7.504426 8.474065 10 7 0 -0.542218 9.411719 15.372985 11 6 0 4.520749 6.341028 1.156781 12 6 0 5.456275 7.929047 2.149072 13 6 0 4.961087 7.153284 4.512945 14 6 0 3.563058 6.915942 5.054268 15 6 0 2.450670 8.030459 4.956281 16 6 0 1.092899 7.559630 4.618219 17 6 0 0.153873 8.435543 4.211364 18 6 0 0.396608 9.854057 4.352603 19 6 0 1.686376 10.264972 4.332912 20 6 0 2.694078 9.394444 4.473618 21 6 0 3.120415 7.537264 6.307378 22 6 0 2.339116 6.871201 7.369669 23 6 0 1.068062 5.464918 8.880164 24 6 0 1.346607 6.719939 9.346405 25 6 0 0.942620 7.281766 10.650064 26 6 0 0.409637 6.470473 11.659755 27 6 0 0.024017 7.013113 12.874835 28 6 0 0.173776 8.386758 13.098849 29 6 0 0.711776 9.207168 12.101260 30 6 0 1.091785 8.653223 10.888908 31 6 0 -0.222101 8.953564 14.356554 32 1 0 4.140540 5.702654 0.372660 33 1 0 5.982675 8.833419 2.414484 34 1 0 0.856270 6.508228 4.715142 35 1 0 -0.442586 10.492127 4.624835 36 1 0 3.766601 8.309356 6.712133 37 1 0 0.510233 4.672842 9.357716 38 1 0 0.301986 5.402383 11.507420 39 1 0 -0.386352 6.377719 13.651204 40 1 0 0.828423 10.270502 12.276949 41 1 0 1.508781 9.282369 10.111835 42 1 0 5.361596 8.118914 4.807346 43 1 0 5.603854 6.362640 4.907862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229637 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854366 4.920002 4.232107 0.000000 5 H 3.745909 5.077695 4.343610 0.978021 0.000000 6 N 7.611239 6.967316 4.048316 4.816697 4.108558 7 N 5.598103 5.954210 4.027610 2.744972 1.927817 8 N 5.648543 6.164449 2.987655 2.949731 2.510230 9 N 2.566247 5.587089 5.270914 4.211311 5.162761 10 N 9.354016 11.582854 12.165315 11.763927 12.726493 11 C 6.850077 6.452819 4.489043 4.014825 3.157246 12 C 6.914101 6.764569 3.023124 4.249073 3.759576 13 C 4.685730 6.135177 2.785781 2.416355 2.488766 14 C 3.358687 4.913139 2.985493 1.375151 1.905476 15 C 3.723781 3.689667 2.414872 2.490284 2.933896 16 C 3.612813 2.338419 3.611811 2.802064 3.142717 17 C 4.724161 1.343247 4.000295 4.126235 4.356224 18 C 5.642025 2.402799 3.561324 5.045001 5.309822 19 C 5.842729 3.592787 2.339821 4.874907 5.119864 20 C 5.124285 4.060746 1.350447 3.803958 4.058550 21 C 2.868238 4.872089 3.225242 2.398609 3.203457 22 C 1.742210 5.013652 4.638873 2.912927 3.868702 23 C 1.714175 6.005176 7.030229 4.523073 5.440801 24 C 2.542454 6.113848 6.597550 4.952417 5.915274 25 C 3.988949 7.097407 7.629340 6.409298 7.373512 26 C 4.704784 8.064028 8.977462 7.375117 8.331296 27 C 6.080028 9.110942 10.008657 8.709572 9.670548 28 C 6.765878 9.304203 9.874191 9.180375 10.144011 29 C 6.299476 8.491345 8.672720 8.434109 9.383618 30 C 4.982986 7.358713 7.467246 7.048849 7.997612 31 C 8.196647 10.546347 11.124764 10.608454 11.571500 32 H 7.363334 6.705817 5.453943 4.593746 3.651421 33 H 7.417270 7.261203 2.767669 4.940307 4.603876 34 H 3.020689 2.591158 4.493311 2.425175 2.778110 35 H 6.287185 2.660312 4.490245 6.026173 6.334293 36 H 3.732908 5.618046 2.995912 3.325779 4.055102 37 H 2.445764 6.606327 8.069470 5.293592 6.157235 38 H 4.432043 8.174292 9.334621 7.230850 8.160630 39 H 6.776564 9.925176 11.030118 9.501259 10.452805 40 H 7.123156 8.894573 8.797383 9.049820 9.978156 41 H 4.920529 6.859624 6.529005 6.602165 7.518879 42 H 5.269691 6.508436 2.254380 3.352144 3.524807 43 H 4.697680 6.961450 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149572 0.000000 10 N 15.665466 14.235329 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188094 14.596305 13 C 3.609606 2.432524 1.452940 4.917907 12.382543 14 C 4.478260 2.869538 2.437421 3.778571 11.382360 15 C 4.910349 3.726482 3.280992 3.577461 10.925794 16 C 5.525789 4.200924 4.192564 3.977526 11.034891 17 C 6.098560 5.142249 5.120020 4.764462 11.225829 18 C 6.359797 5.811030 5.489295 5.029867 11.069141 19 C 5.629129 5.334686 4.735789 4.991505 11.295038 20 C 4.744844 4.252464 3.528429 4.468575 11.369702 21 C 5.769974 4.327316 3.756564 2.409138 9.955586 22 C 7.077925 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183226 2.307308 7.767043 24 C 9.292860 7.566014 7.256958 1.377057 6.865348 25 C 10.617963 8.979135 8.586945 2.459720 5.389567 26 C 11.798943 10.040417 9.745751 3.737199 4.831670 27 C 13.031120 11.342158 10.983384 4.876942 3.509229 28 C 13.200976 11.689023 11.194546 5.074826 2.595166 29 C 12.165532 10.800685 10.209814 4.230159 3.509776 30 C 10.840124 9.427250 8.869321 2.846664 4.832414 31 C 14.558301 13.094835 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146056 33 H 2.151142 3.228109 2.128609 7.335683 14.520035 34 H 5.849463 4.196169 4.458605 4.073000 11.134436 35 H 7.388253 6.890941 6.573348 5.481256 10.802774 36 H 6.017297 4.873332 4.030270 2.576584 9.736092 37 H 10.051691 8.035445 8.076281 3.350258 7.729687 38 H 11.845973 9.956109 9.789071 4.091132 5.632943 39 H 13.942457 12.180179 11.882162 5.839035 3.491987 40 H 12.478352 11.273561 10.588490 4.862999 3.493080 41 H 10.061602 8.801472 8.150129 2.481067 5.648277 42 H 3.934257 3.308037 2.069268 4.967149 12.172063 43 H 4.155991 2.792323 2.085213 5.150367 12.513588 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612592 1.517843 0.000000 15 C 4.644955 4.113924 2.695956 1.577706 0.000000 16 C 5.021623 5.027147 3.890897 2.589625 1.476315 17 C 5.726000 5.711836 4.984421 3.826515 2.448320 18 C 6.289927 5.844779 5.306067 4.376214 2.812313 19 C 5.789544 4.943465 4.520923 3.906186 2.442495 20 C 4.864307 3.896234 3.188052 2.689842 1.467197 21 C 5.469970 4.785525 2.599136 1.467058 1.586588 22 C 6.606102 6.171739 3.887824 2.619373 2.679695 23 C 8.505250 8.404520 6.089239 4.792490 4.887788 24 C 8.791399 8.375734 6.050999 4.834616 4.712707 25 C 10.188740 9.646706 7.336813 6.189786 5.937501 26 C 11.279648 10.865040 8.500519 7.333141 7.178853 27 C 12.569212 12.057792 9.711617 8.584609 8.344287 28 C 12.872225 12.166015 9.907450 8.852447 8.462423 29 C 11.937532 11.099096 8.936309 7.939749 7.447088 30 C 10.574419 9.795813 7.607511 6.570263 6.118044 31 C 14.267235 13.502453 11.269565 10.247529 9.816362 32 H 1.080243 3.137454 4.463136 4.870627 5.411462 33 H 3.151358 1.079550 2.875767 4.061986 4.424990 34 H 5.110606 5.455592 4.160108 2.758249 2.217531 35 H 7.341234 6.891687 6.352958 5.386900 3.813213 36 H 5.941800 4.880693 2.756760 2.175212 2.211894 37 H 9.280217 9.329028 7.030968 5.733315 5.866133 38 H 11.216717 10.978589 8.584612 7.387058 7.378418 39 H 13.423547 12.993921 10.616233 9.476014 9.294188 40 H 12.358486 11.378635 9.331437 8.420120 7.825705 41 H 9.895273 8.989983 6.913681 5.949707 5.388336 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075266 3.659969 2.644533 22 C 3.097978 4.146968 4.666203 4.600613 3.857443 23 C 4.748959 5.608748 6.341467 6.640808 6.123949 24 C 4.808866 5.543876 5.971871 6.149619 5.719503 25 C 6.040111 6.588640 6.824428 7.025603 6.758661 26 C 7.157956 7.707492 8.052532 8.349305 8.087573 27 C 8.343434 8.780426 8.991007 9.289911 9.131287 28 C 8.570298 8.887641 8.871270 9.091606 9.042232 29 C 7.671736 7.947146 7.781997 7.900381 7.883243 30 C 6.365335 6.746603 6.681957 6.777341 6.653773 31 C 9.925091 10.165362 10.063435 10.287637 10.313627 32 H 5.546282 6.172345 6.862297 6.520833 5.704333 33 H 5.512613 6.112448 6.000179 4.918120 3.920415 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394352 3.716512 2.708998 37 H 5.579953 6.385127 7.204794 7.609460 7.135623 38 H 7.262255 7.902811 8.427203 8.776951 8.434040 39 H 9.229297 9.676625 9.958009 10.307158 10.139910 40 H 8.128648 8.299141 7.947021 7.990233 8.070943 41 H 5.772400 6.112973 5.893429 5.864554 5.762550 42 H 4.309332 5.251270 5.279073 4.282277 2.975568 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522041 4.950438 3.765441 2.422072 30 C 5.133334 4.137207 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229605 32 H 6.295024 7.319068 9.048440 9.453519 10.878663 33 H 5.002717 6.455981 8.792340 8.602991 9.779293 34 H 2.953046 3.062205 4.298926 4.661958 5.985743 35 H 4.925154 5.327578 6.757420 6.302685 6.966247 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931788 3.482804 1.080098 2.211392 2.943400 38 H 6.288219 4.840280 2.737381 2.738096 2.162764 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758860 4.154236 6.485829 6.219351 7.373298 43 H 3.083157 4.120394 6.095777 6.160558 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597629 12.712124 11.339852 33 H 11.050670 12.175305 12.169572 11.034297 9.786171 34 H 6.959063 8.217551 8.618655 7.865107 6.540020 35 H 8.148011 8.965698 8.753365 7.673370 6.706301 36 H 6.255370 7.325713 7.328337 6.259450 4.971754 37 H 2.922495 4.252458 5.282276 5.303561 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736371 9.784388 8.718160 7.449978 43 H 8.519365 9.748351 10.033697 9.152527 7.834440 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458333 4.167036 0.000000 34 H 10.004968 5.503864 6.081082 0.000000 35 H 9.855057 7.875601 6.994351 4.191257 0.000000 36 H 8.646498 6.864665 4.863683 3.962582 5.180594 37 H 6.621878 9.745300 9.770696 5.004187 7.561224 38 H 4.582916 11.781661 11.257163 6.903997 8.592430 39 H 2.675719 14.045220 13.147580 9.022991 9.920023 40 H 2.676319 13.173741 11.220505 8.446088 7.760117 41 H 4.595836 10.704767 8.914398 6.102944 5.947984 42 H 11.093318 5.195741 2.573333 4.785475 6.273275 43 H 11.398791 4.810917 3.530607 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591573 2.279654 0.000000 39 H 8.314383 4.705795 2.453753 0.000000 40 H 6.591370 6.321152 4.956601 4.303257 0.000000 41 H 4.195531 4.776351 4.296313 4.955367 2.475280 42 H 2.491685 7.491129 8.824409 10.690393 8.998553 43 H 3.228094 6.971485 8.519746 10.598530 9.611429 41 42 43 41 H 0.000000 42 H 6.658485 0.000000 43 H 7.237111 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200057742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858564200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000011 -0.000009 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000000284 -0.000000151 2 9 -0.000000310 -0.000001671 0.000000023 3 9 -0.000001218 0.000001135 0.000000109 4 8 0.000001100 0.000000687 -0.000000141 5 1 0.000001214 0.000000763 -0.000000103 6 7 -0.000000030 0.000002042 -0.000000055 7 7 0.000000995 0.000001427 -0.000000122 8 7 0.000000223 0.000001809 -0.000000056 9 7 0.000000075 -0.000000155 -0.000000064 10 7 -0.000000963 -0.000001919 0.000000173 11 6 0.000000558 0.000001537 -0.000000063 12 6 -0.000000274 0.000002107 0.000000085 13 6 0.000000248 0.000001721 -0.000000096 14 6 0.000000243 0.000000720 -0.000000074 15 6 -0.000000280 0.000000405 -0.000000041 16 6 0.000000025 -0.000000453 0.000000065 17 6 -0.000000419 -0.000001067 0.000000116 18 6 -0.000001392 -0.000000881 0.000000105 19 6 -0.000001451 -0.000000013 0.000000086 20 6 -0.000000978 0.000000293 0.000000177 21 6 0.000000056 0.000000552 0.000000025 22 6 0.000000397 0.000000117 0.000000035 23 6 0.000001247 -0.000000753 -0.000000124 24 6 0.000000506 -0.000000527 -0.000000056 25 6 0.000000189 -0.000000858 -0.000000002 26 6 0.000000681 -0.000001248 -0.000000038 27 6 0.000000389 -0.000001378 0.000000062 28 6 -0.000000410 -0.000001422 0.000000102 29 6 -0.000000925 -0.000001108 0.000000186 30 6 -0.000000579 -0.000000814 0.000000056 31 6 -0.000000638 -0.000001826 -0.000000090 32 1 0.000001014 0.000001429 -0.000000130 33 1 -0.000000757 0.000002407 0.000000046 34 1 0.000000593 -0.000000560 -0.000000058 35 1 -0.000001638 -0.000001318 0.000000164 36 1 -0.000000400 0.000000888 0.000000020 37 1 0.000001642 -0.000001059 -0.000000134 38 1 0.000001280 -0.000001285 -0.000000093 39 1 0.000000758 -0.000001777 -0.000000052 40 1 -0.000001466 -0.000001043 0.000000131 41 1 -0.000000931 -0.000000528 0.000000070 42 1 -0.000000329 0.000001886 -0.000000008 43 1 0.000000679 0.000002024 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000050 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= 4.55D-12 DEPred=-2.48D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00175 0.00307 0.00948 0.01061 Eigenvalues --- 0.01175 0.01463 0.01540 0.01588 0.01808 Eigenvalues --- 0.01842 0.01899 0.01987 0.02056 0.02098 Eigenvalues --- 0.02108 0.02151 0.02158 0.02180 0.02194 Eigenvalues --- 0.02205 0.02212 0.02235 0.02270 0.02364 Eigenvalues --- 0.02451 0.02488 0.02561 0.02588 0.02746 Eigenvalues --- 0.02776 0.03516 0.04526 0.05252 0.05571 Eigenvalues --- 0.05774 0.06089 0.06561 0.07209 0.07646 Eigenvalues --- 0.08103 0.08407 0.08973 0.09849 0.12316 Eigenvalues --- 0.13012 0.14530 0.15743 0.15892 0.15961 Eigenvalues --- 0.16000 0.16004 0.16012 0.16026 0.16106 Eigenvalues --- 0.16637 0.17660 0.18147 0.20231 0.21189 Eigenvalues --- 0.21989 0.22348 0.22714 0.22935 0.23849 Eigenvalues --- 0.24059 0.24231 0.24479 0.24710 0.24962 Eigenvalues --- 0.25001 0.25136 0.25955 0.26812 0.27606 Eigenvalues --- 0.28075 0.29740 0.30425 0.30673 0.31722 Eigenvalues --- 0.32343 0.33231 0.34345 0.34814 0.34995 Eigenvalues --- 0.35060 0.35207 0.35245 0.35365 0.35409 Eigenvalues --- 0.35439 0.35474 0.35656 0.35696 0.35776 Eigenvalues --- 0.35977 0.35995 0.36353 0.39953 0.40715 Eigenvalues --- 0.42154 0.42561 0.43474 0.45805 0.46476 Eigenvalues --- 0.46636 0.47804 0.48332 0.48774 0.49738 Eigenvalues --- 0.50580 0.51224 0.52146 0.52681 0.53601 Eigenvalues --- 0.54959 0.56660 0.57811 0.58237 0.63735 Eigenvalues --- 0.65081 0.65898 1.28324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.34867476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57543194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.299075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728647 5.240377 7.314403 2 9 0 -1.080621 8.017140 3.887019 3 9 0 3.943648 9.708291 4.068851 4 8 0 3.113781 5.632456 4.849635 5 1 0 3.281583 5.418358 3.910204 6 7 0 5.204461 7.488162 0.927152 7 7 0 4.348008 6.049844 2.433573 8 7 0 4.956663 7.084273 3.061644 9 7 0 2.067646 7.504420 8.474066 10 7 0 -0.542250 9.411722 15.372970 11 6 0 4.520729 6.341019 1.156775 12 6 0 5.456239 7.929050 2.149064 13 6 0 4.961089 7.153264 4.512938 14 6 0 3.563060 6.915933 5.054268 15 6 0 2.450683 8.030466 4.956294 16 6 0 1.092908 7.559651 4.618235 17 6 0 0.153891 8.435572 4.211375 18 6 0 0.396641 9.854084 4.352609 19 6 0 1.686412 10.264989 4.332924 20 6 0 2.694105 9.394450 4.473638 21 6 0 3.120430 7.537252 6.307383 22 6 0 2.339127 6.871192 7.369673 23 6 0 1.068073 5.464910 8.880169 24 6 0 1.346613 6.719933 9.346406 25 6 0 0.942618 7.281762 10.650062 26 6 0 0.409682 6.470462 11.659771 27 6 0 0.024054 7.013105 12.874847 28 6 0 0.173758 8.386758 13.098839 29 6 0 0.711713 9.207176 12.101233 30 6 0 1.091731 8.653229 10.888884 31 6 0 -0.222127 8.953566 14.356541 32 1 0 4.140524 5.702642 0.372655 33 1 0 5.982624 8.833431 2.414475 34 1 0 0.856267 6.508252 4.715160 35 1 0 -0.442549 10.492164 4.624832 36 1 0 3.766628 8.309334 6.712139 37 1 0 0.510243 4.672835 9.357722 38 1 0 0.302076 5.402365 11.507453 39 1 0 -0.386279 6.377705 13.651232 40 1 0 0.828318 10.270518 12.276904 41 1 0 1.508692 9.282381 10.111796 42 1 0 5.361610 8.118888 4.807342 43 1 0 5.603851 6.362612 4.907846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229662 0.000000 3 F 5.949966 5.304370 0.000000 4 O 2.854366 4.919996 4.232108 0.000000 5 H 3.745912 5.077700 4.343619 0.978021 0.000000 6 N 7.611229 6.967273 4.048320 4.816686 4.108546 7 N 5.598106 5.954223 4.027640 2.744974 1.927816 8 N 5.648539 6.164437 2.987664 2.949728 2.510223 9 N 2.566248 5.587080 5.270896 4.211312 5.162764 10 N 9.354014 11.582822 12.165292 11.763927 12.726494 11 C 6.850075 6.452809 4.489068 4.014820 3.157239 12 C 6.914089 6.764524 3.023113 4.249063 3.759563 13 C 4.685726 6.135171 2.785779 2.416354 2.488760 14 C 3.358685 4.913136 2.985492 1.375150 1.905477 15 C 3.723789 3.689666 2.414870 2.490286 2.933907 16 C 3.612827 2.338419 3.611814 2.802062 3.142729 17 C 4.724183 1.343247 4.000298 4.126231 4.356231 18 C 5.642051 2.402798 3.561325 5.045000 5.309829 19 C 5.842750 3.592789 2.339821 4.874908 5.119873 20 C 5.124293 4.060746 1.350447 3.803958 4.058559 21 C 2.868237 4.872093 3.225232 2.398608 3.203459 22 C 1.742210 5.013656 4.638863 2.912928 3.868705 23 C 1.714175 6.005191 7.030221 4.523074 5.440804 24 C 2.542454 6.113847 6.597535 4.952418 5.915277 25 C 3.988949 7.097396 7.629322 6.409299 7.373514 26 C 4.704784 8.064049 8.977445 7.375117 8.331298 27 C 6.080028 9.110953 10.008637 8.709572 9.670550 28 C 6.765877 9.304178 9.874169 9.180375 10.144013 29 C 6.299475 8.491287 8.672697 8.434111 9.383620 30 C 4.982984 7.358658 7.467224 7.048850 7.997614 31 C 8.196645 10.546317 11.124741 10.608455 11.571501 32 H 7.363335 6.705819 5.453975 4.593743 3.651417 33 H 7.417254 7.261140 2.767628 4.940294 4.603863 34 H 3.020698 2.591158 4.493316 2.425174 2.778126 35 H 6.287221 2.660310 4.490245 6.026174 6.334301 36 H 3.732905 5.618052 2.995896 3.325779 4.055102 37 H 2.445764 6.606346 8.069464 5.293593 6.157238 38 H 4.432044 8.174345 9.334605 7.230849 8.160632 39 H 6.776564 9.925206 11.030100 9.501259 10.452807 40 H 7.123154 8.894489 8.797359 9.049822 9.978158 41 H 4.920526 6.859536 6.528982 6.602167 7.518881 42 H 5.269687 6.508432 2.254370 3.352143 3.524802 43 H 4.697673 6.961445 3.828023 2.595566 2.698116 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172869 6.618413 6.149573 0.000000 10 N 15.665453 14.235338 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400103 12 C 1.323194 2.200122 1.340159 7.188082 14.596296 13 C 3.609605 2.432522 1.452939 4.917912 12.382555 14 C 4.478251 2.869547 2.437420 3.778570 11.382361 15 C 4.910334 3.726504 3.280993 3.577451 10.925779 16 C 5.525765 4.200945 4.192560 3.977511 11.034864 17 C 6.098522 5.142266 5.120010 4.764455 11.225804 18 C 6.359755 5.811045 5.489284 5.029869 11.069125 19 C 5.629096 5.334705 4.735783 4.991506 11.295026 20 C 4.744827 4.252487 3.528429 4.468567 11.369685 21 C 5.769964 4.327324 3.756562 2.409138 9.955588 22 C 7.077915 5.392152 5.045395 1.301677 8.877465 23 C 9.189872 7.256633 7.183223 2.307308 7.767041 24 C 9.292848 7.566020 7.256958 1.377057 6.865348 25 C 10.617951 8.979142 8.586945 2.459720 5.389566 26 C 11.798929 10.040421 9.745746 3.737195 4.831670 27 C 13.031106 11.342163 10.983380 4.876939 3.509228 28 C 13.200963 11.689031 11.194549 5.074826 2.595166 29 C 12.165520 10.800696 10.209822 4.230162 3.509776 30 C 10.840113 9.427261 8.869329 2.846668 4.832414 31 C 14.558289 13.094843 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146054 33 H 2.151143 3.228110 2.128609 7.335664 14.520020 34 H 5.849446 4.196192 4.458605 4.072980 11.134402 35 H 7.388206 6.890955 6.573337 5.481267 10.802766 36 H 6.017289 4.873339 4.030269 2.576589 9.736101 37 H 10.051680 8.035448 8.076279 3.350258 7.729683 38 H 11.845958 9.956108 9.789059 4.091126 5.632943 39 H 13.942443 12.180182 11.882156 5.839031 3.491987 40 H 12.478342 11.273574 10.588503 4.863004 3.493080 41 H 10.061592 8.801484 8.150142 2.481075 5.648277 42 H 3.934258 3.308038 2.069268 4.967155 12.172077 43 H 4.155996 2.792310 2.085212 5.150378 12.513610 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054394 3.612581 1.517844 0.000000 15 C 4.644962 4.113902 2.695958 1.577709 0.000000 16 C 5.021626 5.027118 3.890895 2.589624 1.476314 17 C 5.725994 5.711793 4.984416 3.826514 2.448319 18 C 6.289919 5.844732 5.306064 4.376216 2.812313 19 C 5.789543 4.943425 4.520923 3.906190 2.442497 20 C 4.864316 3.896206 3.188052 2.689844 1.467196 21 C 5.469970 4.785512 2.599135 1.467057 1.586588 22 C 6.606101 6.171727 3.887825 2.619373 2.679694 23 C 8.505247 8.404508 6.089238 4.792488 4.887789 24 C 8.791396 8.375722 6.051002 4.834615 4.712701 25 C 10.188737 9.646694 7.336818 6.189786 5.937491 26 C 11.279645 10.865024 8.500514 7.333137 7.178850 27 C 12.569209 12.057778 9.711616 8.584606 8.344282 28 C 12.872222 12.166005 9.907459 8.852447 8.462409 29 C 11.937530 11.099090 8.936328 7.939753 7.447067 30 C 10.574417 9.795806 7.607530 6.570267 6.118023 31 C 14.267232 13.502443 11.269576 10.247530 9.816347 32 H 1.080243 3.137455 4.463135 4.870630 5.411476 33 H 3.151358 1.079550 2.875768 4.061970 4.424953 34 H 5.110612 5.455571 4.160108 2.758247 2.217530 35 H 7.341223 6.891638 6.352958 5.386905 3.813216 36 H 5.941801 4.880682 2.756759 2.175211 2.211893 37 H 9.280214 9.329017 7.030967 5.733314 5.866136 38 H 11.216713 10.978569 8.584596 7.387049 7.378422 39 H 13.423544 12.993904 10.616226 9.476009 9.294187 40 H 12.358484 11.378632 9.331465 8.420126 7.825678 41 H 9.895271 8.989980 6.913711 5.949714 5.388306 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904376 3.175909 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639047 3.741735 4.075276 3.659979 2.644534 22 C 3.097975 4.146973 4.666215 4.600624 3.857442 23 C 4.748962 5.608761 6.341488 6.640824 6.123952 24 C 4.808856 5.543875 5.971880 6.149625 5.719497 25 C 6.040095 6.588630 6.824429 7.025603 6.758651 26 C 7.157958 7.707508 8.052557 8.349321 8.087571 27 C 8.343429 8.780434 8.991025 9.289922 9.131281 28 C 8.570274 8.887621 8.871260 9.091598 9.042217 29 C 7.671695 7.947100 7.781961 7.900356 7.883220 30 C 6.365293 6.746558 6.681923 6.777317 6.653751 31 C 9.925066 10.165338 10.063422 10.287626 10.313611 32 H 5.546295 6.172351 6.862300 6.520843 5.704352 33 H 5.512567 6.112387 6.000109 4.918053 3.920364 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310182 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395637 4.394365 3.716524 2.708998 37 H 5.579959 6.385144 7.204817 7.609478 7.135627 38 H 7.262274 7.902851 8.427249 8.776979 8.434044 39 H 9.229303 9.676647 9.958040 10.307177 10.139909 40 H 8.128593 8.299074 7.946962 7.990193 8.070912 41 H 5.772339 6.112900 5.893364 5.864509 5.762517 42 H 4.309330 5.251266 5.279072 4.282277 2.975567 43 H 4.676043 5.872333 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409574 3.779551 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794400 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133340 4.137209 3.768405 2.486330 1.400069 31 C 8.829925 7.727395 6.620120 5.705393 4.229604 32 H 6.295028 7.319071 9.048440 9.453519 10.878663 33 H 5.002696 6.455962 8.792323 8.602973 9.779275 34 H 2.953041 3.062195 4.298922 4.661941 5.985719 35 H 4.925170 5.327599 6.757452 6.302705 6.966259 36 H 1.085130 2.130343 4.480323 3.914336 4.953601 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288211 4.840274 2.737387 2.738095 2.162764 39 H 8.220321 6.865082 5.070639 4.653123 3.404455 40 H 6.954114 6.157830 5.889751 4.632829 3.404753 41 H 4.485168 3.744689 4.035361 2.679222 2.147706 42 H 2.758860 4.154237 6.485829 6.219355 7.373306 43 H 3.083158 4.120397 6.095777 6.160566 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597627 12.712121 11.339849 33 H 11.050647 12.175284 12.169556 11.034286 9.786160 34 H 6.959058 8.217540 8.618624 7.865059 6.539973 35 H 8.148052 8.965731 8.753363 7.673336 6.706269 36 H 6.255365 7.325711 7.328345 6.259469 4.971774 37 H 2.922499 4.252460 5.282273 5.303554 4.304198 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613633 9.736370 9.784400 8.718185 7.450003 43 H 8.519360 9.748353 10.033715 9.152561 7.834473 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458318 4.167037 0.000000 34 H 10.004935 5.503880 6.081048 0.000000 35 H 9.855051 7.875600 6.994278 4.191257 0.000000 36 H 8.646507 6.864670 4.863665 3.962577 5.180615 37 H 6.621874 9.745300 9.770680 5.004185 7.561259 38 H 4.582916 11.781662 11.257135 6.904011 8.592496 39 H 2.675719 14.045222 13.147556 9.022990 9.920072 40 H 2.676319 13.173737 11.220499 8.446029 7.760054 41 H 4.595836 10.704762 8.914392 6.102879 5.947915 42 H 11.093332 5.195742 2.573333 4.785473 6.273277 43 H 11.398811 4.810908 3.530626 4.753723 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591557 2.279669 0.000000 39 H 8.314375 4.705801 2.453754 0.000000 40 H 6.591397 6.321143 4.956601 4.303256 0.000000 41 H 4.195565 4.776342 4.296313 4.955367 2.475281 42 H 2.491684 7.491128 8.824390 10.690385 8.998589 43 H 3.228094 6.971483 8.519724 10.598522 9.611476 41 42 43 41 H 0.000000 42 H 6.658523 0.000000 43 H 7.237159 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204575973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863082293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000029 0.000030 -0.000019 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2668 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000272 -0.000000117 2 9 -0.000000266 -0.000001644 0.000000085 3 9 -0.000001133 0.000001196 0.000000049 4 8 0.000001096 0.000000564 -0.000000096 5 1 0.000001142 0.000000805 -0.000000130 6 7 0.000000061 0.000002073 -0.000000138 7 7 0.000000646 0.000001462 0.000000056 8 7 0.000000218 0.000001647 -0.000000133 9 7 0.000000089 -0.000000117 0.000000041 10 7 -0.000000955 -0.000001942 0.000000114 11 6 0.000000845 0.000001784 -0.000000003 12 6 -0.000000201 0.000001939 -0.000000153 13 6 0.000000213 0.000001682 -0.000000009 14 6 0.000000373 0.000001076 -0.000000001 15 6 -0.000000216 0.000000027 0.000000093 16 6 -0.000000022 -0.000000462 -0.000000060 17 6 -0.000000439 -0.000000992 -0.000000003 18 6 -0.000001272 -0.000000724 0.000000111 19 6 -0.000001627 -0.000000263 0.000000220 20 6 -0.000001069 0.000000480 0.000000054 21 6 -0.000000086 0.000000599 -0.000000034 22 6 0.000000403 0.000000067 -0.000000041 23 6 0.000001165 -0.000000706 -0.000000088 24 6 0.000000528 -0.000000610 -0.000000044 25 6 0.000000205 -0.000000896 -0.000000017 26 6 0.000000663 -0.000001244 -0.000000018 27 6 0.000000345 -0.000001559 -0.000000065 28 6 -0.000000412 -0.000001363 0.000000096 29 6 -0.000000822 -0.000001095 0.000000098 30 6 -0.000000549 -0.000000766 0.000000065 31 6 -0.000000677 -0.000001744 0.000000089 32 1 0.000000987 0.000001468 -0.000000090 33 1 -0.000000753 0.000002327 0.000000013 34 1 0.000000588 -0.000000631 -0.000000040 35 1 -0.000001620 -0.000001377 0.000000202 36 1 -0.000000402 0.000000895 0.000000039 37 1 0.000001649 -0.000001040 -0.000000149 38 1 0.000001218 -0.000001262 -0.000000118 39 1 0.000000699 -0.000001771 -0.000000052 40 1 -0.000001420 -0.000001030 0.000000162 41 1 -0.000000888 -0.000000542 0.000000112 42 1 -0.000000304 0.000001918 0.000000021 43 1 0.000000646 0.000002043 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000881 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 0.000000058 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 DE= 1.09D-11 DEPred=-2.30D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00189 0.00271 0.00936 0.01077 Eigenvalues --- 0.01200 0.01483 0.01563 0.01589 0.01808 Eigenvalues --- 0.01845 0.01898 0.01999 0.02062 0.02098 Eigenvalues --- 0.02108 0.02151 0.02158 0.02188 0.02195 Eigenvalues --- 0.02206 0.02212 0.02235 0.02272 0.02372 Eigenvalues --- 0.02451 0.02496 0.02562 0.02591 0.02747 Eigenvalues --- 0.02821 0.03532 0.04775 0.05230 0.05631 Eigenvalues --- 0.05832 0.06139 0.06677 0.07242 0.07660 Eigenvalues --- 0.08143 0.08497 0.09051 0.09984 0.12339 Eigenvalues --- 0.13070 0.14763 0.15757 0.15895 0.15962 Eigenvalues --- 0.16000 0.16006 0.16013 0.16028 0.16106 Eigenvalues --- 0.16684 0.17657 0.18196 0.20209 0.21174 Eigenvalues --- 0.21999 0.22338 0.22746 0.22938 0.23862 Eigenvalues --- 0.24044 0.24231 0.24531 0.24778 0.24983 Eigenvalues --- 0.25003 0.25186 0.25966 0.26939 0.27666 Eigenvalues --- 0.28396 0.29914 0.30667 0.30873 0.31885 Eigenvalues --- 0.32406 0.33236 0.34362 0.34860 0.34996 Eigenvalues --- 0.35063 0.35208 0.35242 0.35365 0.35416 Eigenvalues --- 0.35444 0.35475 0.35687 0.35697 0.35776 Eigenvalues --- 0.35979 0.36003 0.36495 0.40035 0.40682 Eigenvalues --- 0.42129 0.42562 0.43856 0.45813 0.46570 Eigenvalues --- 0.46645 0.47829 0.48453 0.48896 0.49800 Eigenvalues --- 0.50727 0.51264 0.52297 0.52785 0.53626 Eigenvalues --- 0.55179 0.56664 0.57860 0.58338 0.63734 Eigenvalues --- 0.65227 0.66628 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.15032409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37137 0.62863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 0.00000 -0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.199255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240389 7.314395 2 9 0 -1.080628 8.017109 3.886995 3 9 0 3.943627 9.708296 4.068835 4 8 0 3.113790 5.632459 4.849641 5 1 0 3.281594 5.418359 3.910211 6 7 0 5.204483 7.488160 0.927159 7 7 0 4.348020 6.049848 2.433582 8 7 0 4.956670 7.084282 3.061652 9 7 0 2.067640 7.504425 8.474066 10 7 0 -0.542215 9.411715 15.372988 11 6 0 4.520751 6.341017 1.156784 12 6 0 5.456251 7.929054 2.149071 13 6 0 4.961088 7.153280 4.512946 14 6 0 3.563058 6.915941 5.054270 15 6 0 2.450672 8.030463 4.956284 16 6 0 1.092902 7.559637 4.618218 17 6 0 0.153880 8.435551 4.211356 18 6 0 0.396618 9.854064 4.352592 19 6 0 1.686387 10.264978 4.332909 20 6 0 2.694086 9.394447 4.473624 21 6 0 3.120416 7.537263 6.307380 22 6 0 2.339114 6.871201 7.369669 23 6 0 1.068057 5.464918 8.880163 24 6 0 1.346605 6.719938 9.346405 25 6 0 0.942618 7.281765 10.650064 26 6 0 0.409648 6.470469 11.659759 27 6 0 0.024029 7.013109 12.874840 28 6 0 0.173776 8.386755 13.098850 29 6 0 0.711764 9.207168 12.101258 30 6 0 1.091772 8.653224 10.888905 31 6 0 -0.222099 8.953561 14.356556 32 1 0 4.140551 5.702636 0.372665 33 1 0 5.982634 8.833436 2.414480 34 1 0 0.856270 6.508236 4.715142 35 1 0 -0.442577 10.492138 4.624814 36 1 0 3.766604 8.309351 6.712136 37 1 0 0.510226 4.672844 9.357714 38 1 0 0.302007 5.402378 11.507428 39 1 0 -0.386330 6.377713 13.651214 40 1 0 0.828402 10.270504 12.276943 41 1 0 1.508759 9.282372 10.111828 42 1 0 5.361599 8.118908 4.807347 43 1 0 5.603853 6.362634 4.907862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949965 5.304368 0.000000 4 O 2.854366 4.919998 4.232108 0.000000 5 H 3.745911 5.077699 4.343618 0.978021 0.000000 6 N 7.611231 6.967283 4.048320 4.816689 4.108550 7 N 5.598105 5.954221 4.027633 2.744974 1.927817 8 N 5.648542 6.164440 2.987663 2.949729 2.510225 9 N 2.566247 5.587097 5.270904 4.211311 5.162763 10 N 9.354015 11.582869 12.165303 11.763927 12.726494 11 C 6.850074 6.452812 4.489063 4.014821 3.157241 12 C 6.914093 6.764534 3.023117 4.249065 3.759567 13 C 4.685731 6.135173 2.785780 2.416355 2.488763 14 C 3.358687 4.913137 2.985492 1.375151 1.905477 15 C 3.723782 3.689666 2.414871 2.490285 2.933903 16 C 3.612815 2.338419 3.611812 2.802063 3.142725 17 C 4.724166 1.343247 4.000297 4.126233 4.356229 18 C 5.642033 2.402799 3.561325 5.045000 5.309828 19 C 5.842735 3.592788 2.339821 4.874908 5.119871 20 C 5.124285 4.060746 1.350447 3.803958 4.058557 21 C 2.868237 4.872092 3.225236 2.398608 3.203459 22 C 1.742210 5.013658 4.638866 2.912927 3.868704 23 C 1.714175 6.005185 7.030223 4.523074 5.440803 24 C 2.542454 6.113858 6.597541 4.952417 5.915276 25 C 3.988949 7.097419 7.629330 6.409298 7.373514 26 C 4.704784 8.064049 8.977453 7.375117 8.331297 27 C 6.080028 9.110963 10.008646 8.709571 9.670550 28 C 6.765878 9.304217 9.874179 9.180375 10.144013 29 C 6.299476 8.491350 8.672708 8.434110 9.383621 30 C 4.982986 7.358716 7.467235 7.048849 7.997614 31 C 8.196646 10.546361 11.124752 10.608454 11.571501 32 H 7.363332 6.705819 5.453968 4.593743 3.651418 33 H 7.417259 7.261154 2.767638 4.940297 4.603866 34 H 3.020689 2.591158 4.493314 2.425174 2.778118 35 H 6.287197 2.660311 4.490245 6.026173 6.334299 36 H 3.732908 5.618050 2.995901 3.325779 4.055102 37 H 2.445764 6.606337 8.069465 5.293593 6.157237 38 H 4.432044 8.174319 9.334612 7.230849 8.160631 39 H 6.776564 9.925202 11.030108 9.501259 10.452806 40 H 7.123155 8.894572 8.797371 9.049821 9.978159 41 H 4.920528 6.859618 6.528993 6.602166 7.518882 42 H 5.269692 6.508433 2.254373 3.352143 3.524804 43 H 4.697682 6.961447 3.828024 2.595566 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618411 6.149572 0.000000 10 N 15.665458 14.235335 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188084 14.596296 13 C 3.609606 2.432523 1.452940 4.917907 12.382544 14 C 4.478253 2.869545 2.437420 3.778570 11.382359 15 C 4.910337 3.726498 3.280992 3.577460 10.925793 16 C 5.525769 4.200939 4.192560 3.977527 11.034893 17 C 6.098531 5.142263 5.120013 4.764469 11.225840 18 C 6.359768 5.811044 5.489289 5.029877 11.069156 19 C 5.629108 5.334703 4.735787 4.991511 11.295046 20 C 4.744833 4.252483 3.528430 4.468574 11.369700 21 C 5.769967 4.327323 3.756563 2.409138 9.955586 22 C 7.077918 5.392150 5.045395 1.301677 8.877465 23 C 9.189875 7.256632 7.183225 2.307308 7.767043 24 C 9.292851 7.566018 7.256958 1.377057 6.865348 25 C 10.617955 8.979140 8.586944 2.459720 5.389566 26 C 11.798934 10.040421 9.745749 3.737198 4.831670 27 C 13.031111 11.342162 10.983381 4.876941 3.509228 28 C 13.200968 11.689029 11.194546 5.074826 2.595166 29 C 12.165524 10.800693 10.209816 4.230160 3.509775 30 C 10.840117 9.427258 8.869323 2.846665 4.832414 31 C 14.558293 13.094841 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146060 33 H 2.151142 3.228110 2.128609 7.335668 14.520020 34 H 5.849446 4.196183 4.458602 4.072999 11.134435 35 H 7.388222 6.890955 6.573342 5.481273 10.802800 36 H 6.017292 4.873337 4.030270 2.576584 9.736092 37 H 10.051682 8.035447 8.076280 3.350258 7.729686 38 H 11.845963 9.956110 9.789066 4.091131 5.632943 39 H 13.942448 12.180182 11.882159 5.839033 3.491987 40 H 12.478346 11.273571 10.588493 4.863001 3.493080 41 H 10.061596 8.801481 8.150133 2.481070 5.648277 42 H 3.934258 3.308037 2.069268 4.967150 12.172064 43 H 4.155995 2.792313 2.085212 5.150369 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612584 1.517844 0.000000 15 C 4.644960 4.113907 2.695957 1.577708 0.000000 16 C 5.021624 5.027124 3.890895 2.589624 1.476315 17 C 5.725997 5.711803 4.984418 3.826514 2.448320 18 C 6.289925 5.844746 5.306065 4.376215 2.812313 19 C 5.789547 4.943437 4.520923 3.906188 2.442496 20 C 4.864316 3.896214 3.188052 2.689843 1.467196 21 C 5.469970 4.785516 2.599136 1.467057 1.586588 22 C 6.606102 6.171730 3.887825 2.619373 2.679695 23 C 8.505247 8.404512 6.089240 4.792489 4.887788 24 C 8.791398 8.375725 6.051000 4.834615 4.712707 25 C 10.188739 9.646697 7.336813 6.189786 5.937500 26 C 11.279646 10.865030 8.500516 7.333139 7.178854 27 C 12.569211 12.057783 9.711615 8.584608 8.344288 28 C 12.872225 12.166006 9.907450 8.852446 8.462422 29 C 11.937533 11.099088 8.936312 7.939750 7.447086 30 C 10.574420 9.795805 7.607515 6.570264 6.118041 31 C 14.267235 13.502444 11.269565 10.247529 9.816361 32 H 1.080243 3.137454 4.463135 4.870629 5.411472 33 H 3.151358 1.079550 2.875768 4.061973 4.424962 34 H 5.110606 5.455572 4.160107 2.758248 2.217531 35 H 7.341230 6.891653 6.352958 5.386903 3.813215 36 H 5.941802 4.880686 2.756760 2.175211 2.211893 37 H 9.280214 9.329020 7.030968 5.733315 5.866134 38 H 11.216714 10.978578 8.584607 7.387055 7.378420 39 H 13.423545 12.993911 10.616229 9.476012 9.294190 40 H 12.358488 11.378628 9.331443 8.420121 7.825701 41 H 9.895275 8.989976 6.913688 5.949709 5.388331 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904377 3.175907 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075272 3.659974 2.644533 22 C 3.097979 4.146973 4.666211 4.600619 3.857442 23 C 4.748962 5.608756 6.341477 6.640815 6.123949 24 C 4.808868 5.543884 5.971883 6.149626 5.719502 25 C 6.040113 6.588649 6.824441 7.025611 6.758660 26 C 7.157962 7.707508 8.052552 8.349317 8.087574 27 C 8.343440 8.780442 8.991027 9.289923 9.131287 28 C 8.570300 8.887651 8.871285 9.091614 9.042231 29 C 7.671734 7.947149 7.782006 7.900385 7.883240 30 C 6.365331 6.746605 6.681964 6.777344 6.653769 31 C 9.925093 10.165372 10.063450 10.287645 10.313625 32 H 5.546290 6.172351 6.862303 6.520845 5.704349 33 H 5.512577 6.112401 6.000127 4.918071 3.920377 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395635 4.394359 3.716518 2.708997 37 H 5.579956 6.385135 7.204804 7.609467 7.135624 38 H 7.262265 7.902832 8.427226 8.776965 8.434042 39 H 9.229305 9.676644 9.958032 10.307172 10.139911 40 H 8.128642 8.299140 7.947025 7.990234 8.070938 41 H 5.772391 6.112967 5.893428 5.864552 5.762543 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676044 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508333 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295027 7.319070 9.048439 9.453520 10.878665 33 H 5.002702 6.455967 8.792328 8.602977 9.779278 34 H 2.953045 3.062203 4.298926 4.661957 5.985742 35 H 4.925163 5.327591 6.757436 6.302704 6.966268 36 H 1.085130 2.130342 4.480324 3.914333 4.953596 37 H 4.931788 3.482804 1.080099 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758861 4.154237 6.485831 6.219352 7.373300 43 H 3.083158 4.120395 6.095779 6.160560 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912502 13.227527 13.597632 12.712128 11.339855 33 H 11.050655 12.175290 12.169557 11.034283 9.786157 34 H 6.959067 8.217554 8.618654 7.865101 6.540014 35 H 8.148040 8.965728 8.753389 7.673386 6.706315 36 H 6.255368 7.325711 7.328338 6.259453 4.971758 37 H 2.922496 4.252459 5.282276 5.303560 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736370 9.784390 8.718165 7.449984 43 H 8.519361 9.748349 10.033698 9.152532 7.834446 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458318 4.167036 0.000000 34 H 10.004967 5.503871 6.081053 0.000000 35 H 9.855081 7.875605 6.994298 4.191257 0.000000 36 H 8.646498 6.864669 4.863671 3.962581 5.180606 37 H 6.621877 9.745298 9.770685 5.004187 7.561240 38 H 4.582916 11.781660 11.257148 6.904005 8.592463 39 H 2.675719 14.045221 13.147565 9.022997 9.920057 40 H 2.676319 13.173746 11.220492 8.446080 7.760127 41 H 4.595836 10.704771 8.914385 6.102933 5.947988 42 H 11.093319 5.195742 2.573333 4.785473 6.273276 43 H 11.398792 4.810910 3.530621 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279659 0.000000 39 H 8.314379 4.705797 2.453753 0.000000 40 H 6.591376 6.321149 4.956601 4.303256 0.000000 41 H 4.195538 4.776348 4.296313 4.955367 2.475281 42 H 2.491685 7.491130 8.824404 10.690390 8.998561 43 H 3.228094 6.971486 8.519738 10.598525 9.611437 41 42 43 41 H 0.000000 42 H 6.658494 0.000000 43 H 7.237121 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199935731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858442180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000011 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2520 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000000322 -0.000000109 2 9 -0.000000174 -0.000001630 0.000000088 3 9 -0.000001399 0.000001089 0.000000146 4 8 0.000001084 0.000000583 -0.000000148 5 1 0.000001183 0.000000817 -0.000000077 6 7 -0.000000019 0.000002018 -0.000000084 7 7 0.000000847 0.000001516 -0.000000077 8 7 0.000000182 0.000001700 -0.000000070 9 7 -0.000000041 -0.000000122 0.000000079 10 7 -0.000000942 -0.000001995 -0.000000009 11 6 0.000000615 0.000001624 -0.000000058 12 6 -0.000000169 0.000002043 0.000000063 13 6 0.000000328 0.000001719 -0.000000116 14 6 0.000000323 0.000000708 -0.000000087 15 6 -0.000000138 0.000000508 -0.000000036 16 6 -0.000000040 -0.000000504 0.000000004 17 6 -0.000000705 -0.000001027 0.000000044 18 6 -0.000001257 -0.000000908 0.000000151 19 6 -0.000001287 -0.000000188 0.000000171 20 6 -0.000000994 0.000000562 -0.000000042 21 6 0.000000046 0.000000584 0.000000053 22 6 0.000000392 0.000000026 -0.000000037 23 6 0.000001268 -0.000000632 -0.000000079 24 6 0.000000484 -0.000000602 -0.000000022 25 6 0.000000223 -0.000000851 -0.000000014 26 6 0.000000770 -0.000001192 -0.000000121 27 6 0.000000403 -0.000001702 -0.000000023 28 6 -0.000000367 -0.000001537 -0.000000110 29 6 -0.000000836 -0.000000958 -0.000000113 30 6 -0.000000608 -0.000000916 0.000000010 31 6 -0.000000821 -0.000001518 0.000000565 32 1 0.000000980 0.000001452 -0.000000126 33 1 -0.000000725 0.000002389 0.000000032 34 1 0.000000571 -0.000000687 -0.000000026 35 1 -0.000001700 -0.000001300 0.000000166 36 1 -0.000000384 0.000000921 0.000000039 37 1 0.000001661 -0.000001039 -0.000000151 38 1 0.000001329 -0.000001284 -0.000000059 39 1 0.000000780 -0.000001780 0.000000018 40 1 -0.000001538 -0.000000978 0.000000154 41 1 -0.000000987 -0.000000522 0.000000093 42 1 -0.000000322 0.000001908 0.000000010 43 1 0.000000656 0.000002029 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000101 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= 1.59D-11 DEPred=-3.20D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00241 0.00336 0.00885 0.01074 Eigenvalues --- 0.01194 0.01419 0.01531 0.01591 0.01808 Eigenvalues --- 0.01843 0.01896 0.01975 0.02055 0.02098 Eigenvalues --- 0.02106 0.02141 0.02152 0.02161 0.02192 Eigenvalues --- 0.02205 0.02212 0.02238 0.02276 0.02372 Eigenvalues --- 0.02453 0.02497 0.02564 0.02582 0.02735 Eigenvalues --- 0.02771 0.03524 0.04516 0.05265 0.05604 Eigenvalues --- 0.05735 0.06119 0.06577 0.07153 0.07593 Eigenvalues --- 0.08071 0.08336 0.09035 0.09972 0.12299 Eigenvalues --- 0.13024 0.14420 0.15738 0.15887 0.15961 Eigenvalues --- 0.15999 0.16004 0.16012 0.16025 0.16103 Eigenvalues --- 0.16668 0.17624 0.18167 0.20197 0.21170 Eigenvalues --- 0.21991 0.22290 0.22756 0.22940 0.23873 Eigenvalues --- 0.24026 0.24232 0.24452 0.24777 0.24978 Eigenvalues --- 0.25007 0.25194 0.25952 0.26881 0.27550 Eigenvalues --- 0.28386 0.29610 0.30585 0.30874 0.31854 Eigenvalues --- 0.32339 0.33240 0.34321 0.34839 0.34996 Eigenvalues --- 0.35051 0.35204 0.35238 0.35364 0.35407 Eigenvalues --- 0.35434 0.35472 0.35662 0.35677 0.35772 Eigenvalues --- 0.35977 0.35996 0.36426 0.40132 0.40516 Eigenvalues --- 0.42125 0.42561 0.43765 0.45804 0.46358 Eigenvalues --- 0.46633 0.47814 0.48421 0.48573 0.49737 Eigenvalues --- 0.50443 0.51213 0.52264 0.52749 0.53599 Eigenvalues --- 0.55092 0.56663 0.57766 0.58248 0.63759 Eigenvalues --- 0.65312 0.66356 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.51918343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31123 0.68877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000030 0.000004 NO Predicted change in Energy=-5.574057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728658 5.240376 7.314405 2 9 0 -1.080633 8.017135 3.887048 3 9 0 3.943633 9.708287 4.068818 4 8 0 3.113785 5.632456 4.849635 5 1 0 3.281575 5.418363 3.910201 6 7 0 5.204490 7.488154 0.927148 7 7 0 4.347986 6.049862 2.433566 8 7 0 4.956664 7.084276 3.061640 9 7 0 2.067649 7.504421 8.474065 10 7 0 -0.542263 9.411727 15.372962 11 6 0 4.520725 6.341030 1.156769 12 6 0 5.456270 7.929037 2.149061 13 6 0 4.961089 7.153269 4.512934 14 6 0 3.563061 6.915934 5.054265 15 6 0 2.450682 8.030463 4.956292 16 6 0 1.092905 7.559646 4.618240 17 6 0 0.153882 8.435567 4.211395 18 6 0 0.396631 9.854079 4.352635 19 6 0 1.686401 10.264983 4.332935 20 6 0 2.694098 9.394447 4.473631 21 6 0 3.120432 7.537255 6.307381 22 6 0 2.339132 6.871193 7.369673 23 6 0 1.068083 5.464908 8.880171 24 6 0 1.346618 6.719933 9.346406 25 6 0 0.942620 7.281763 10.650060 26 6 0 0.409675 6.470465 11.659765 27 6 0 0.024043 7.013108 12.874841 28 6 0 0.173753 8.386761 13.098835 29 6 0 0.711717 9.207177 12.101232 30 6 0 1.091738 8.653229 10.888884 31 6 0 -0.222136 8.953570 14.356535 32 1 0 4.140508 5.702661 0.372649 33 1 0 5.982678 8.833404 2.414474 34 1 0 0.856268 6.508246 4.715162 35 1 0 -0.442556 10.492156 4.624875 36 1 0 3.766629 8.309337 6.712136 37 1 0 0.510255 4.672833 9.357724 38 1 0 0.302063 5.402369 11.507446 39 1 0 -0.386298 6.377709 13.651222 40 1 0 0.828326 10.270518 12.276905 41 1 0 1.508707 9.282379 10.111800 42 1 0 5.361606 8.118894 4.807336 43 1 0 5.603852 6.362619 4.907844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949973 5.304365 0.000000 4 O 2.854364 4.920001 4.232106 0.000000 5 H 3.745910 5.077697 4.343608 0.978021 0.000000 6 N 7.611239 6.967323 4.048314 4.816696 4.108557 7 N 5.598101 5.954215 4.027608 2.744971 1.927815 8 N 5.648540 6.164452 2.987653 2.949731 2.510228 9 N 2.566248 5.587063 5.270914 4.211312 5.162762 10 N 9.354014 11.582786 12.165314 11.763927 12.726491 11 C 6.850077 6.452826 4.489041 4.014824 3.157245 12 C 6.914099 6.764574 3.023123 4.249073 3.759574 13 C 4.685724 6.135177 2.785780 2.416355 2.488766 14 C 3.358685 4.913138 2.985494 1.375151 1.905476 15 C 3.723789 3.689667 2.414872 2.490285 2.933898 16 C 3.612825 2.338419 3.611811 2.802065 3.142720 17 C 4.724177 1.343247 4.000295 4.126235 4.356226 18 C 5.642042 2.402799 3.561325 5.045002 5.309824 19 C 5.842741 3.592786 2.339821 4.874906 5.119864 20 C 5.124293 4.060747 1.350447 3.803958 4.058550 21 C 2.868237 4.872088 3.225245 2.398609 3.203458 22 C 1.742210 5.013646 4.638876 2.912928 3.868703 23 C 1.714175 6.005174 7.030232 4.523073 5.440801 24 C 2.542454 6.113826 6.597551 4.952417 5.915274 25 C 3.988948 7.097369 7.629341 6.409298 7.373512 26 C 4.704784 8.064015 8.977463 7.375117 8.331295 27 C 6.080027 9.110916 10.008657 8.709571 9.670548 28 C 6.765877 9.304145 9.874190 9.180375 10.144010 29 C 6.299475 8.491262 8.672719 8.434110 9.383617 30 C 4.982985 7.358636 7.467245 7.048850 7.997610 31 C 8.196645 10.546283 11.124763 10.608455 11.571498 32 H 7.363336 6.705826 5.453941 4.593745 3.651420 33 H 7.417268 7.261207 2.767667 4.940306 4.603875 34 H 3.020700 2.591158 4.493312 2.425176 2.778115 35 H 6.287204 2.660312 4.490245 6.026173 6.334295 36 H 3.732904 5.618047 2.995917 3.325779 4.055102 37 H 2.445764 6.606328 8.069474 5.293592 6.157235 38 H 4.432043 8.174308 9.334621 7.230849 8.160630 39 H 6.776564 9.925166 11.030118 9.501259 10.452805 40 H 7.123154 8.894467 8.797382 9.049822 9.978155 41 H 4.920527 6.859523 6.529004 6.602166 7.518877 42 H 5.269685 6.508435 2.254379 3.352144 3.524806 43 H 4.697669 6.961450 3.828027 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149574 0.000000 10 N 15.665466 14.235330 13.682977 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400103 12 C 1.323194 2.200122 1.340159 7.188095 14.596312 13 C 3.609606 2.432524 1.452940 4.917912 12.382557 14 C 4.478261 2.869538 2.437421 3.778571 11.382362 15 C 4.910352 3.726485 3.280994 3.577451 10.925777 16 C 5.525794 4.200929 4.192567 3.977507 11.034854 17 C 6.098566 5.142253 5.120023 4.764440 11.225778 18 C 6.359801 5.811033 5.489296 5.029848 11.069092 19 C 5.629130 5.334686 4.735789 4.991493 11.295007 20 C 4.744845 4.252465 3.528428 4.468568 11.369686 21 C 5.769975 4.327316 3.756563 2.409138 9.955588 22 C 7.077926 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256627 7.183224 2.307308 7.767041 24 C 9.292860 7.566013 7.256959 1.377057 6.865348 25 C 10.617963 8.979135 8.586947 2.459720 5.389566 26 C 11.798941 10.040416 9.745750 3.737196 4.831670 27 C 13.031119 11.342157 10.983384 4.876940 3.509228 28 C 13.200976 11.689023 11.194551 5.074827 2.595166 29 C 12.165533 10.800687 10.209823 4.230162 3.509776 30 C 10.840125 9.427252 8.869330 2.846668 4.832414 31 C 14.558302 13.094835 12.565384 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146049 33 H 2.151142 3.228109 2.128609 7.335686 14.520046 34 H 5.849470 4.196176 4.458609 4.072979 11.134396 35 H 7.388257 6.890944 6.573349 5.481236 10.802714 36 H 6.017298 4.873332 4.030270 2.576589 9.736104 37 H 10.051691 8.035443 8.076279 3.350258 7.729683 38 H 11.845969 9.956105 9.789063 4.091127 5.632943 39 H 13.942455 12.180178 11.882160 5.839032 3.491987 40 H 12.478355 11.273564 10.588504 4.863004 3.493080 41 H 10.061604 8.801474 8.150142 2.481074 5.648277 42 H 3.934257 3.308037 2.069268 4.967155 12.172080 43 H 4.155991 2.792323 2.085213 5.150376 12.513612 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644959 4.113927 2.695956 1.577707 0.000000 16 C 5.021629 5.027152 3.890897 2.589624 1.476315 17 C 5.726006 5.711840 4.984421 3.826515 2.448320 18 C 6.289931 5.844782 5.306067 4.376215 2.812313 19 C 5.789545 4.943466 4.520922 3.906187 2.442494 20 C 4.864308 3.896235 3.188051 2.689843 1.467197 21 C 5.469970 4.785525 2.599135 1.467058 1.586587 22 C 6.606103 6.171739 3.887825 2.619373 2.679693 23 C 8.505249 8.404520 6.089238 4.792488 4.887788 24 C 8.791398 8.375735 6.051002 4.834616 4.712700 25 C 10.188738 9.646708 7.336819 6.189787 5.937490 26 C 11.279646 10.865038 8.500517 7.333139 7.178848 27 C 12.569210 12.057793 9.711619 8.584608 8.344279 28 C 12.872223 12.166020 9.907461 8.852448 8.462408 29 C 11.937529 11.099104 8.936328 7.939754 7.447067 30 C 10.574417 9.795821 7.607529 6.570267 6.118024 31 C 14.267232 13.502458 11.269578 10.247531 9.816346 32 H 1.080243 3.137454 4.463136 4.870627 5.411466 33 H 3.151358 1.079550 2.875766 4.061987 4.424992 34 H 5.110614 5.455597 4.160109 2.758248 2.217531 35 H 7.341238 6.891690 6.352958 5.386901 3.813213 36 H 5.941801 4.880693 2.756758 2.175212 2.211894 37 H 9.280216 9.329027 7.030966 5.733314 5.866135 38 H 11.216716 10.978582 8.584601 7.387052 7.378418 39 H 13.423546 12.993919 10.616230 9.476011 9.294184 40 H 12.358483 11.378647 9.331463 8.420126 7.825679 41 H 9.895270 8.989994 6.913707 5.949713 5.388308 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741730 4.075267 3.659970 2.644534 22 C 3.097972 4.146963 4.666201 4.600613 3.857443 23 C 4.748957 5.608747 6.341470 6.640812 6.123952 24 C 4.808850 5.543858 5.971858 6.149611 5.719498 25 C 6.040087 6.588610 6.824403 7.025587 6.758652 26 C 7.157947 7.707483 8.052526 8.349302 8.087570 27 C 8.343418 8.780407 8.990991 9.289902 9.131281 28 C 8.570265 8.887596 8.871229 9.091580 9.042219 29 C 7.671690 7.947081 7.781935 7.900341 7.883223 30 C 6.365289 6.746542 6.681899 6.777304 6.653754 31 C 9.925056 10.165313 10.063389 10.287608 10.313612 32 H 5.546289 6.172352 6.862301 6.520835 5.704335 33 H 5.512615 6.112451 6.000181 4.918120 3.920415 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394356 3.716516 2.709002 37 H 5.579953 6.385130 7.204800 7.609466 7.135627 38 H 7.262261 7.902824 8.427217 8.776960 8.434043 39 H 9.229289 9.676617 9.958004 10.307155 10.139908 40 H 8.128590 8.299059 7.946938 7.990180 8.070916 41 H 5.772339 6.112890 5.893346 5.864500 5.762522 42 H 4.309331 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872336 6.293942 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295025 7.319069 9.048439 9.453517 10.878659 33 H 5.002717 6.455981 8.792340 8.602993 9.779297 34 H 2.953042 3.062195 4.298920 4.661939 5.985716 35 H 4.925155 5.327576 6.757424 6.302671 6.966217 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482805 1.080098 2.211391 2.943398 38 H 6.288213 4.840275 2.737385 2.738095 2.162764 39 H 8.220323 6.865082 5.070637 4.653123 3.404455 40 H 6.954113 6.157830 5.889751 4.632829 3.404753 41 H 4.485167 3.744688 4.035362 2.679222 2.147706 42 H 2.758859 4.154236 6.485828 6.219355 7.373306 43 H 3.083156 4.120394 6.095775 6.160564 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227523 13.597623 12.712116 11.339844 33 H 11.050668 12.175306 12.169580 11.034311 9.786184 34 H 6.959051 8.217532 8.618620 7.865058 6.539973 35 H 8.148004 8.965680 8.753314 7.673293 6.706230 36 H 6.255368 7.325714 7.328347 6.259469 4.971773 37 H 2.922497 4.252458 5.282273 5.303555 4.304199 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736374 9.784402 8.718184 7.450001 43 H 8.519364 9.748356 10.033716 9.152558 7.834470 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458342 4.167036 0.000000 34 H 10.004930 5.503874 6.081086 0.000000 35 H 9.855000 7.875606 6.994352 4.191257 0.000000 36 H 8.646509 6.864666 4.863684 3.962579 5.180598 37 H 6.621874 9.745300 9.770696 5.004183 7.561232 38 H 4.582916 11.781662 11.257155 6.904001 8.592449 39 H 2.675719 14.045219 13.147578 9.022980 9.920019 40 H 2.676319 13.173730 11.220525 8.446030 7.760014 41 H 4.595836 10.704757 8.914416 6.102883 5.947884 42 H 11.093334 5.195740 2.573333 4.785474 6.273273 43 H 11.398813 4.810917 3.530606 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591561 2.279665 0.000000 39 H 8.314379 4.705798 2.453753 0.000000 40 H 6.591396 6.321144 4.956601 4.303257 0.000000 41 H 4.195562 4.776344 4.296313 4.955367 2.475281 42 H 2.491683 7.491127 8.824396 10.690390 8.998587 43 H 3.228091 6.971481 8.519730 10.598528 9.611471 41 42 43 41 H 0.000000 42 H 6.658518 0.000000 43 H 7.237152 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259071 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205290906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863797231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000009 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2352 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3396 2644. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000000276 -0.000000161 2 9 -0.000000290 -0.000001682 0.000000022 3 9 -0.000001066 0.000001178 0.000000084 4 8 0.000001052 0.000000612 -0.000000062 5 1 0.000001203 0.000000734 -0.000000184 6 7 -0.000000011 0.000001971 0.000000010 7 7 0.000000863 0.000001423 -0.000000162 8 7 0.000000321 0.000001843 0.000000058 9 7 0.000000057 -0.000000171 -0.000000037 10 7 -0.000000941 -0.000001967 0.000000079 11 6 0.000000601 0.000001588 -0.000000131 12 6 -0.000000287 0.000002121 -0.000000028 13 6 0.000000189 0.000001623 -0.000000054 14 6 0.000000402 0.000001134 -0.000000037 15 6 -0.000000398 0.000000045 -0.000000199 16 6 0.000000066 -0.000000452 0.000000075 17 6 -0.000000463 -0.000000857 0.000000121 18 6 -0.000001361 -0.000001038 0.000000160 19 6 -0.000001546 0.000000115 0.000000064 20 6 -0.000001096 0.000000285 0.000000265 21 6 0.000000053 0.000000440 0.000000130 22 6 0.000000439 0.000000117 -0.000000021 23 6 0.000001226 -0.000000741 -0.000000152 24 6 0.000000541 -0.000000493 -0.000000042 25 6 0.000000183 -0.000000867 0.000000017 26 6 0.000000629 -0.000001199 -0.000000069 27 6 0.000000355 -0.000001482 -0.000000024 28 6 -0.000000385 -0.000001455 0.000000007 29 6 -0.000000852 -0.000001093 0.000000127 30 6 -0.000000521 -0.000000845 0.000000068 31 6 -0.000000702 -0.000001687 0.000000194 32 1 0.000001019 0.000001437 -0.000000120 33 1 -0.000000740 0.000002390 0.000000040 34 1 0.000000591 -0.000000569 -0.000000057 35 1 -0.000001605 -0.000001335 0.000000140 36 1 -0.000000434 0.000000951 -0.000000016 37 1 0.000001657 -0.000001070 -0.000000130 38 1 0.000001239 -0.000001277 -0.000000101 39 1 0.000000709 -0.000001769 -0.000000037 40 1 -0.000001423 -0.000001034 0.000000169 41 1 -0.000000892 -0.000000537 0.000000087 42 1 -0.000000316 0.000001886 -0.000000013 43 1 0.000000687 0.000002001 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000882 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 0.000000052 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= -2.96D-11 DEPred=-5.57D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00174 0.00302 0.00957 0.01079 Eigenvalues --- 0.01220 0.01483 0.01565 0.01590 0.01808 Eigenvalues --- 0.01849 0.01897 0.02005 0.02061 0.02099 Eigenvalues --- 0.02108 0.02151 0.02158 0.02188 0.02205 Eigenvalues --- 0.02210 0.02214 0.02235 0.02275 0.02381 Eigenvalues --- 0.02451 0.02499 0.02568 0.02598 0.02757 Eigenvalues --- 0.02811 0.03543 0.04817 0.05247 0.05598 Eigenvalues --- 0.05834 0.06172 0.06626 0.07239 0.07674 Eigenvalues --- 0.08180 0.08592 0.09048 0.09883 0.12358 Eigenvalues --- 0.13036 0.14840 0.15770 0.15897 0.15964 Eigenvalues --- 0.16000 0.16006 0.16015 0.16029 0.16109 Eigenvalues --- 0.16656 0.17661 0.18190 0.20222 0.21182 Eigenvalues --- 0.22003 0.22368 0.22834 0.22938 0.23879 Eigenvalues --- 0.24046 0.24237 0.24554 0.24766 0.24997 Eigenvalues --- 0.25012 0.25262 0.25968 0.27027 0.27679 Eigenvalues --- 0.28187 0.29945 0.30715 0.30777 0.31801 Eigenvalues --- 0.32407 0.33252 0.34370 0.34844 0.34995 Eigenvalues --- 0.35068 0.35214 0.35238 0.35364 0.35417 Eigenvalues --- 0.35450 0.35475 0.35669 0.35694 0.35778 Eigenvalues --- 0.35979 0.36005 0.36427 0.40142 0.40694 Eigenvalues --- 0.42151 0.42563 0.44063 0.45816 0.46564 Eigenvalues --- 0.46644 0.47828 0.48530 0.48935 0.49814 Eigenvalues --- 0.50754 0.51217 0.52314 0.52842 0.53652 Eigenvalues --- 0.55169 0.56673 0.57823 0.58389 0.63808 Eigenvalues --- 0.65372 0.66804 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.21491772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69799 0.30201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.02182 D91 0.00900 0.00000 -0.00000 0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13398 D94 -0.00641 0.00000 0.00000 -0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.311057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728649 5.240378 7.314403 2 9 0 -1.080626 8.017127 3.887024 3 9 0 3.943639 9.708291 4.068841 4 8 0 3.113787 5.632456 4.849638 5 1 0 3.281583 5.418359 3.910205 6 7 0 5.204472 7.488163 0.927151 7 7 0 4.347999 6.049854 2.433572 8 7 0 4.956664 7.084278 3.061644 9 7 0 2.067648 7.504421 8.474066 10 7 0 -0.542250 9.411725 15.372969 11 6 0 4.520728 6.341027 1.156774 12 6 0 5.456251 7.929048 2.149064 13 6 0 4.961090 7.153269 4.512938 14 6 0 3.563062 6.915934 5.054268 15 6 0 2.450681 8.030463 4.956292 16 6 0 1.092907 7.559644 4.618234 17 6 0 0.153886 8.435562 4.211378 18 6 0 0.396632 9.854074 4.352613 19 6 0 1.686403 10.264983 4.332924 20 6 0 2.694098 9.394447 4.473634 21 6 0 3.120429 7.537254 6.307382 22 6 0 2.339128 6.871193 7.369673 23 6 0 1.068075 5.464910 8.880169 24 6 0 1.346614 6.719934 9.346406 25 6 0 0.942620 7.281763 10.650062 26 6 0 0.409667 6.470466 11.659765 27 6 0 0.024039 7.013109 12.874841 28 6 0 0.173759 8.386760 13.098839 29 6 0 0.711731 9.207175 12.101239 30 6 0 1.091748 8.653227 10.888890 31 6 0 -0.222126 8.953568 14.356541 32 1 0 4.140517 5.702654 0.372654 33 1 0 5.982645 8.833424 2.414476 34 1 0 0.856270 6.508244 4.715159 35 1 0 -0.442559 10.492152 4.624839 36 1 0 3.766624 8.309339 6.712137 37 1 0 0.510245 4.672836 9.357722 38 1 0 0.302048 5.402371 11.507443 39 1 0 -0.386307 6.377711 13.651221 40 1 0 0.828348 10.270514 12.276915 41 1 0 1.508722 9.282377 10.111807 42 1 0 5.361608 8.118894 4.807341 43 1 0 5.603853 6.362619 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949967 5.304369 0.000000 4 O 2.854366 4.919998 4.232107 0.000000 5 H 3.745911 5.077696 4.343616 0.978021 0.000000 6 N 7.611233 6.967288 4.048319 4.816691 4.108552 7 N 5.598104 5.954213 4.027626 2.744973 1.927816 8 N 5.648540 6.164440 2.987660 2.949729 2.510226 9 N 2.566248 5.587078 5.270901 4.211311 5.162763 10 N 9.354015 11.582818 12.165297 11.763927 12.726493 11 C 6.850075 6.452808 4.489057 4.014822 3.157242 12 C 6.914094 6.764541 3.023118 4.249067 3.759569 13 C 4.685727 6.135173 2.785779 2.416355 2.488763 14 C 3.358686 4.913137 2.985492 1.375151 1.905477 15 C 3.723787 3.689666 2.414871 2.490286 2.933902 16 C 3.612823 2.338419 3.611813 2.802063 3.142723 17 C 4.724177 1.343247 4.000297 4.126233 4.356226 18 C 5.642044 2.402798 3.561325 5.045000 5.309824 19 C 5.842744 3.592789 2.339821 4.874908 5.119869 20 C 5.124290 4.060746 1.350447 3.803958 4.058554 21 C 2.868237 4.872091 3.225235 2.398608 3.203458 22 C 1.742210 5.013653 4.638865 2.912928 3.868704 23 C 1.714175 6.005183 7.030222 4.523074 5.440802 24 C 2.542454 6.113842 6.597538 4.952417 5.915276 25 C 3.988949 7.097391 7.629326 6.409298 7.373513 26 C 4.704784 8.064033 8.977449 7.375117 8.331297 27 C 6.080028 9.110938 10.008642 8.709572 9.670549 28 C 6.765877 9.304174 9.874174 9.180375 10.144012 29 C 6.299475 8.491294 8.672702 8.434110 9.383619 30 C 4.982985 7.358666 7.467229 7.048849 7.997612 31 C 8.196646 10.546313 11.124746 10.608455 11.571500 32 H 7.363334 6.705812 5.453961 4.593744 3.651419 33 H 7.417261 7.261166 2.767646 4.940300 4.603869 34 H 3.020695 2.591158 4.493315 2.425175 2.778119 35 H 6.287211 2.660310 4.490245 6.026174 6.334296 36 H 3.732906 5.618049 2.995900 3.325779 4.055102 37 H 2.445764 6.606337 8.069465 5.293593 6.157236 38 H 4.432044 8.174320 9.334609 7.230850 8.160631 39 H 6.776564 9.925185 11.030104 9.501259 10.452806 40 H 7.123155 8.894504 8.797364 9.049822 9.978156 41 H 4.920527 6.859556 6.528987 6.602166 7.518879 42 H 5.269688 6.508434 2.254373 3.352143 3.524804 43 H 4.697675 6.961446 3.828024 2.595565 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618409 6.149573 0.000000 10 N 15.665457 14.235334 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400102 12 C 1.323194 2.200122 1.340159 7.188087 14.596301 13 C 3.609606 2.432523 1.452940 4.917911 12.382554 14 C 4.478255 2.869542 2.437420 3.778571 11.382361 15 C 4.910339 3.726492 3.280991 3.577453 10.925781 16 C 5.525773 4.200933 4.192560 3.977513 11.034866 17 C 6.098535 5.142254 5.120012 4.764454 11.225801 18 C 6.359768 5.811034 5.489286 5.029865 11.069120 19 C 5.629106 5.334693 4.735784 4.991503 11.295022 20 C 4.744832 4.252475 3.528427 4.468568 11.369686 21 C 5.769968 4.327320 3.756562 2.409138 9.955588 22 C 7.077919 5.392148 5.045395 1.301677 8.877465 23 C 9.189876 7.256630 7.183224 2.307308 7.767042 24 C 9.292852 7.566016 7.256958 1.377057 6.865348 25 C 10.617955 8.979138 8.586946 2.459720 5.389567 26 C 11.798934 10.040419 9.745749 3.737197 4.831670 27 C 13.031111 11.342161 10.983383 4.876940 3.509229 28 C 13.200967 11.689027 11.194549 5.074827 2.595166 29 C 12.165523 10.800690 10.209820 4.230161 3.509776 30 C 10.840116 9.427255 8.869327 2.846667 4.832415 31 C 14.558293 13.094839 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146051 33 H 2.151142 3.228110 2.128609 7.335673 14.520029 34 H 5.849454 4.196182 4.458605 4.072982 11.134405 35 H 7.388220 6.890944 6.573339 5.481261 10.802757 36 H 6.017292 4.873335 4.030269 2.576588 9.736101 37 H 10.051684 8.035446 8.076279 3.350258 7.729684 38 H 11.845964 9.956108 9.789064 4.091128 5.632943 39 H 13.942448 12.180181 11.882159 5.839032 3.491987 40 H 12.478344 11.273568 10.588499 4.863003 3.493080 41 H 10.061594 8.801477 8.150138 2.481073 5.648277 42 H 3.934258 3.308037 2.069268 4.967154 12.172076 43 H 4.155994 2.792316 2.085212 5.150377 12.513610 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612586 1.517844 0.000000 15 C 4.644957 4.113911 2.695957 1.577708 0.000000 16 C 5.021622 5.027130 3.890896 2.589624 1.476314 17 C 5.725992 5.711809 4.984418 3.826514 2.448319 18 C 6.289916 5.844749 5.306065 4.376215 2.812313 19 C 5.789539 4.943440 4.520923 3.906189 2.442497 20 C 4.864309 3.896217 3.188052 2.689844 1.467196 21 C 5.469969 4.785517 2.599136 1.467057 1.586588 22 C 6.606101 6.171732 3.887826 2.619373 2.679694 23 C 8.505247 8.404513 6.089239 4.792489 4.887788 24 C 8.791396 8.375727 6.051003 4.834615 4.712702 25 C 10.188737 9.646699 7.336818 6.189786 5.937493 26 C 11.279645 10.865031 8.500518 7.333139 7.178849 27 C 12.569209 12.057785 9.711619 8.584607 8.344281 28 C 12.872221 12.166010 9.907459 8.852447 8.462411 29 C 11.937528 11.099093 8.936324 7.939752 7.447071 30 C 10.574415 9.795810 7.607526 6.570266 6.118028 31 C 14.267231 13.502448 11.269575 10.247530 9.816349 32 H 1.080243 3.137455 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061977 4.424969 34 H 5.110609 5.455581 4.160108 2.758248 2.217531 35 H 7.341221 6.891656 6.352958 5.386904 3.813215 36 H 5.941800 4.880686 2.756760 2.175211 2.211893 37 H 9.280214 9.329022 7.030967 5.733314 5.866135 38 H 11.216714 10.978577 8.584603 7.387052 7.378419 39 H 13.423544 12.993912 10.616231 9.476011 9.294185 40 H 12.358482 11.378634 9.331458 8.420124 7.825683 41 H 9.895269 8.989982 6.913703 5.949711 5.388313 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904379 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639047 3.741733 4.075273 3.659976 2.644533 22 C 3.097975 4.146970 4.666210 4.600620 3.857442 23 C 4.748959 5.608755 6.341479 6.640818 6.123950 24 C 4.808856 5.543871 5.971874 6.149621 5.719497 25 C 6.040095 6.588627 6.824423 7.025599 6.758652 26 C 7.157952 7.707496 8.052543 8.349312 8.087569 27 C 8.343425 8.780423 8.991011 9.289913 9.131280 28 C 8.570275 8.887618 8.871255 9.091594 9.042219 29 C 7.671702 7.947105 7.781964 7.900358 7.883224 30 C 6.365301 6.746565 6.681927 6.777320 6.653755 31 C 9.925067 10.165336 10.063416 10.287623 10.313612 32 H 5.546286 6.172343 6.862291 6.520834 5.704340 33 H 5.512587 6.112412 6.000137 4.918080 3.920385 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395634 4.394361 3.716520 2.708998 37 H 5.579955 6.385136 7.204808 7.609471 7.135625 38 H 7.262264 7.902833 8.427229 8.776967 8.434041 39 H 9.229295 9.676632 9.958022 10.307166 10.139906 40 H 8.128604 8.299086 7.946972 7.990199 8.070918 41 H 5.772353 6.112916 5.893378 5.864519 5.762524 42 H 4.309331 5.251268 5.279072 4.282277 2.975567 43 H 4.676044 5.872334 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950436 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319068 9.048438 9.453517 10.878660 33 H 5.002705 6.455970 8.792331 8.602981 9.779284 34 H 2.953042 3.062196 4.298920 4.661942 5.985721 35 H 4.925165 5.327592 6.757441 6.302695 6.966249 36 H 1.085130 2.130343 4.480324 3.914336 4.953600 37 H 4.931788 3.482804 1.080099 2.211392 2.943398 38 H 6.288214 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485165 3.744687 4.035363 2.679222 2.147706 42 H 2.758860 4.154237 6.485830 6.219355 7.373305 43 H 3.083158 4.120397 6.095778 6.160566 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227523 13.597624 12.712118 11.339846 33 H 11.050657 12.175294 12.169564 11.034293 9.786166 34 H 6.959054 8.217537 8.618627 7.865068 6.539982 35 H 8.148032 8.965712 8.753354 7.673338 6.706272 36 H 6.255368 7.325713 7.328344 6.259464 4.971769 37 H 2.922498 4.252459 5.282274 5.303557 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736373 9.784399 8.718180 7.449997 43 H 8.519366 9.748357 10.033715 9.152555 7.834467 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004938 5.503872 6.081063 0.000000 35 H 9.855042 7.875592 6.994307 4.191257 0.000000 36 H 8.646506 6.864667 4.863673 3.962578 5.180609 37 H 6.621875 9.745299 9.770687 5.004183 7.561247 38 H 4.582916 11.781661 11.257147 6.904001 8.592470 39 H 2.675719 14.045219 13.147567 9.022984 9.920048 40 H 2.676320 13.173733 11.220505 8.446041 7.760064 41 H 4.595836 10.704759 8.914397 6.102894 5.947930 42 H 11.093331 5.195741 2.573333 4.785474 6.273277 43 H 11.398811 4.810912 3.530617 4.753723 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591563 2.279664 0.000000 39 H 8.314379 4.705799 2.453753 0.000000 40 H 6.591390 6.321146 4.956601 4.303257 0.000000 41 H 4.195555 4.776345 4.296313 4.955367 2.475281 42 H 2.491685 7.491128 8.824398 10.690391 8.998580 43 H 3.228095 6.971485 8.519735 10.598530 9.611466 41 42 43 41 H 0.000000 42 H 6.658512 0.000000 43 H 7.237147 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205380390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863886691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3339 2662. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000288 -0.000000091 2 9 -0.000000198 -0.000001624 0.000000105 3 9 -0.000001254 0.000001103 0.000000008 4 8 0.000001081 0.000000578 -0.000000130 5 1 0.000001161 0.000000825 -0.000000082 6 7 0.000000136 0.000001965 -0.000000035 7 7 0.000000601 0.000001537 -0.000000088 8 7 0.000000250 0.000001724 -0.000000094 9 7 0.000000046 -0.000000092 0.000000031 10 7 -0.000000988 -0.000001900 0.000000219 11 6 0.000000680 0.000001656 -0.000000033 12 6 -0.000000163 0.000002047 -0.000000066 13 6 0.000000199 0.000001697 -0.000000027 14 6 0.000000326 0.000000904 -0.000000094 15 6 -0.000000120 0.000000195 0.000000162 16 6 -0.000000089 -0.000000455 -0.000000083 17 6 -0.000000593 -0.000001125 -0.000000029 18 6 -0.000001187 -0.000000589 0.000000124 19 6 -0.000001560 -0.000000438 0.000000198 20 6 -0.000001024 0.000000694 0.000000030 21 6 -0.000000004 0.000000632 -0.000000002 22 6 0.000000405 0.000000049 -0.000000077 23 6 0.000001225 -0.000000688 -0.000000092 24 6 0.000000474 -0.000000651 -0.000000041 25 6 0.000000220 -0.000000871 -0.000000035 26 6 0.000000663 -0.000001234 -0.000000014 27 6 0.000000378 -0.000001350 0.000000045 28 6 -0.000000434 -0.000001380 0.000000173 29 6 -0.000000927 -0.000001152 0.000000217 30 6 -0.000000567 -0.000000787 0.000000086 31 6 -0.000000582 -0.000001892 -0.000000261 32 1 0.000000976 0.000001456 -0.000000110 33 1 -0.000000685 0.000002327 0.000000037 34 1 0.000000586 -0.000000673 -0.000000065 35 1 -0.000001643 -0.000001361 0.000000271 36 1 -0.000000385 0.000000898 0.000000043 37 1 0.000001662 -0.000001043 -0.000000143 38 1 0.000001270 -0.000001291 -0.000000101 39 1 0.000000751 -0.000001773 -0.000000069 40 1 -0.000001460 -0.000001045 0.000000129 41 1 -0.000000919 -0.000000529 0.000000081 42 1 -0.000000301 0.000001911 0.000000008 43 1 0.000000668 0.000002031 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000076 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= 1.32D-11 DEPred=-1.31D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00232 0.00327 0.00895 0.01072 Eigenvalues --- 0.01194 0.01462 0.01545 0.01589 0.01809 Eigenvalues --- 0.01850 0.01897 0.01991 0.02058 0.02098 Eigenvalues --- 0.02104 0.02145 0.02152 0.02160 0.02191 Eigenvalues --- 0.02205 0.02212 0.02236 0.02275 0.02379 Eigenvalues --- 0.02454 0.02499 0.02578 0.02587 0.02747 Eigenvalues --- 0.02818 0.03546 0.04503 0.05224 0.05628 Eigenvalues --- 0.05782 0.06093 0.06629 0.07189 0.07605 Eigenvalues --- 0.08129 0.08374 0.09034 0.09855 0.12293 Eigenvalues --- 0.13047 0.14511 0.15736 0.15887 0.15961 Eigenvalues --- 0.15999 0.16004 0.16012 0.16028 0.16106 Eigenvalues --- 0.16655 0.17627 0.18185 0.20122 0.21142 Eigenvalues --- 0.21982 0.22259 0.22783 0.22962 0.23862 Eigenvalues --- 0.24035 0.24234 0.24473 0.24783 0.24987 Eigenvalues --- 0.25008 0.25242 0.25957 0.26996 0.27666 Eigenvalues --- 0.28276 0.29706 0.30651 0.30813 0.31801 Eigenvalues --- 0.32369 0.33244 0.34340 0.34843 0.34998 Eigenvalues --- 0.35047 0.35207 0.35240 0.35363 0.35405 Eigenvalues --- 0.35433 0.35473 0.35659 0.35690 0.35774 Eigenvalues --- 0.35978 0.35997 0.36404 0.40059 0.40504 Eigenvalues --- 0.42127 0.42561 0.43833 0.45801 0.46416 Eigenvalues --- 0.46643 0.47826 0.48494 0.48655 0.49784 Eigenvalues --- 0.50507 0.51208 0.52272 0.52697 0.53603 Eigenvalues --- 0.55105 0.56672 0.57816 0.58242 0.63787 Eigenvalues --- 0.65450 0.66202 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.14122349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15452 0.61240 0.23308 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.655126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728651 5.240378 7.314403 2 9 0 -1.080631 8.017128 3.887036 3 9 0 3.943633 9.708290 4.068828 4 8 0 3.113787 5.632455 4.849637 5 1 0 3.281580 5.418360 3.910203 6 7 0 5.204484 7.488158 0.927150 7 7 0 4.347994 6.049859 2.433569 8 7 0 4.956664 7.084278 3.061642 9 7 0 2.067648 7.504421 8.474065 10 7 0 -0.542254 9.411726 15.372966 11 6 0 4.520729 6.341029 1.156772 12 6 0 5.456262 7.929043 2.149063 13 6 0 4.961089 7.153270 4.512936 14 6 0 3.563061 6.915935 5.054266 15 6 0 2.450680 8.030462 4.956290 16 6 0 1.092905 7.559643 4.618235 17 6 0 0.153882 8.435563 4.211386 18 6 0 0.396629 9.854074 4.352625 19 6 0 1.686399 10.264982 4.332930 20 6 0 2.694096 9.394446 4.473631 21 6 0 3.120429 7.537255 6.307381 22 6 0 2.339129 6.871193 7.369672 23 6 0 1.068077 5.464910 8.880169 24 6 0 1.346615 6.719934 9.346406 25 6 0 0.942620 7.281763 10.650061 26 6 0 0.409667 6.470466 11.659764 27 6 0 0.024038 7.013109 12.874840 28 6 0 0.173758 8.386761 13.098838 29 6 0 0.711729 9.207175 12.101237 30 6 0 1.091748 8.653228 10.888889 31 6 0 -0.222129 8.953569 14.356539 32 1 0 4.140516 5.702657 0.372652 33 1 0 5.982663 8.833415 2.414476 34 1 0 0.856269 6.508243 4.715158 35 1 0 -0.442560 10.492151 4.624859 36 1 0 3.766623 8.309339 6.712136 37 1 0 0.510248 4.672835 9.357722 38 1 0 0.302048 5.402371 11.507442 39 1 0 -0.386308 6.377712 13.651219 40 1 0 0.828346 10.270515 12.276913 41 1 0 1.508721 9.282377 10.111806 42 1 0 5.361606 8.118896 4.807339 43 1 0 5.603853 6.362621 4.907846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229651 0.000000 3 F 5.949970 5.304367 0.000000 4 O 2.854365 4.920000 4.232107 0.000000 5 H 3.745910 5.077698 4.343612 0.978021 0.000000 6 N 7.611237 6.967309 4.048317 4.816694 4.108555 7 N 5.598103 5.954216 4.027617 2.744972 1.927816 8 N 5.648541 6.164448 2.987657 2.949730 2.510228 9 N 2.566248 5.587071 5.270908 4.211311 5.162762 10 N 9.354015 11.582804 12.165306 11.763928 12.726492 11 C 6.850077 6.452820 4.489049 4.014824 3.157244 12 C 6.914097 6.764560 3.023121 4.249071 3.759572 13 C 4.685726 6.135176 2.785780 2.416355 2.488765 14 C 3.358686 4.913138 2.985493 1.375151 1.905477 15 C 3.723787 3.689667 2.414871 2.490285 2.933899 16 C 3.612822 2.338419 3.611812 2.802064 3.142722 17 C 4.724174 1.343247 4.000296 4.126234 4.356227 18 C 5.642040 2.402799 3.561325 5.045001 5.309825 19 C 5.842740 3.592788 2.339821 4.874908 5.119867 20 C 5.124291 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225240 2.398609 3.203458 22 C 1.742210 5.013649 4.638871 2.912928 3.868703 23 C 1.714175 6.005176 7.030227 4.523073 5.440802 24 C 2.542454 6.113833 6.597545 4.952417 5.915275 25 C 3.988949 7.097380 7.629334 6.409298 7.373512 26 C 4.704784 8.064022 8.977456 7.375117 8.331296 27 C 6.080028 9.110925 10.008649 8.709572 9.670549 28 C 6.765878 9.304160 9.874182 9.180375 10.144011 29 C 6.299475 8.491281 8.672711 8.434110 9.383618 30 C 4.982985 7.358654 7.467237 7.048849 7.997611 31 C 8.196646 10.546299 11.124754 10.608455 11.571500 32 H 7.363336 6.705822 5.453950 4.593745 3.651420 33 H 7.417265 7.261190 2.767658 4.940303 4.603873 34 H 3.020697 2.591158 4.493313 2.425176 2.778117 35 H 6.287203 2.660311 4.490245 6.026174 6.334296 36 H 3.732905 5.618047 2.995909 3.325779 4.055102 37 H 2.445764 6.606330 8.069469 5.293593 6.157236 38 H 4.432044 8.174310 9.334615 7.230850 8.160631 39 H 6.776564 9.925172 11.030111 9.501260 10.452806 40 H 7.123155 8.894491 8.797373 9.049822 9.978156 41 H 4.920527 6.859545 6.528995 6.602165 7.518878 42 H 5.269687 6.508435 2.254377 3.352143 3.524805 43 H 4.697673 6.961449 3.828026 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149573 0.000000 10 N 15.665462 14.235332 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400103 12 C 1.323194 2.200122 1.340159 7.188091 14.596306 13 C 3.609606 2.432523 1.452940 4.917911 12.382554 14 C 4.478258 2.869540 2.437421 3.778571 11.382361 15 C 4.910346 3.726487 3.280992 3.577453 10.925781 16 C 5.525785 4.200931 4.192564 3.977511 11.034862 17 C 6.098553 5.142255 5.120019 4.764447 11.225790 18 C 6.359788 5.811034 5.489292 5.029855 11.069105 19 C 5.629121 5.334691 4.735788 4.991497 11.295014 20 C 4.744840 4.252470 3.528428 4.468568 11.369686 21 C 5.769972 4.327318 3.756563 2.409138 9.955588 22 C 7.077923 5.392146 5.045396 1.301677 8.877465 23 C 9.189880 7.256629 7.183225 2.307308 7.767042 24 C 9.292856 7.566015 7.256959 1.377057 6.865348 25 C 10.617960 8.979137 8.586946 2.459720 5.389567 26 C 11.798938 10.040418 9.745750 3.737197 4.831670 27 C 13.031115 11.342159 10.983383 4.876940 3.509229 28 C 13.200972 11.689025 11.194550 5.074827 2.595166 29 C 12.165528 10.800688 10.209821 4.230161 3.509776 30 C 10.840121 9.427253 8.869327 2.846667 4.832415 31 C 14.558297 13.094837 12.565382 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146051 33 H 2.151142 3.228109 2.128609 7.335679 14.520036 34 H 5.849462 4.196178 4.458607 4.072983 11.134404 35 H 7.388242 6.890945 6.573345 5.481246 10.802734 36 H 6.017295 4.873333 4.030270 2.576588 9.736101 37 H 10.051688 8.035445 8.076280 3.350257 7.729684 38 H 11.845968 9.956108 9.789065 4.091128 5.632943 39 H 13.942452 12.180180 11.882160 5.839033 3.491987 40 H 12.478349 11.273565 10.588500 4.863003 3.493080 41 H 10.061599 8.801475 8.150138 2.481072 5.648277 42 H 3.934258 3.308037 2.069268 4.967154 12.172076 43 H 4.155992 2.792320 2.085213 5.150376 12.513609 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644957 4.113919 2.695956 1.577707 0.000000 16 C 5.021626 5.027142 3.890897 2.589624 1.476315 17 C 5.726001 5.711827 4.984420 3.826515 2.448320 18 C 6.289926 5.844768 5.306066 4.376215 2.812313 19 C 5.789544 4.943455 4.520923 3.906188 2.442496 20 C 4.864309 3.896227 3.188051 2.689843 1.467196 21 C 5.469970 4.785522 2.599135 1.467057 1.586588 22 C 6.606102 6.171736 3.887825 2.619373 2.679694 23 C 8.505249 8.404517 6.089238 4.792489 4.887788 24 C 8.791397 8.375732 6.051002 4.834615 4.712702 25 C 10.188738 9.646704 7.336818 6.189786 5.937492 26 C 11.279646 10.865035 8.500518 7.333139 7.178849 27 C 12.569210 12.057789 9.711619 8.584608 8.344281 28 C 12.872222 12.166015 9.907459 8.852448 8.462411 29 C 11.937529 11.099098 8.936324 7.939752 7.447071 30 C 10.574416 9.795814 7.607526 6.570266 6.118028 31 C 14.267232 13.502453 11.269575 10.247531 9.816349 32 H 1.080243 3.137455 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061982 4.424981 34 H 5.110611 5.455589 4.160109 2.758248 2.217531 35 H 7.341232 6.891676 6.352958 5.386902 3.813214 36 H 5.941800 4.880690 2.756759 2.175211 2.211893 37 H 9.280216 9.329025 7.030967 5.733314 5.866135 38 H 11.216716 10.978581 8.584603 7.387053 7.378419 39 H 13.423546 12.993916 10.616231 9.476012 9.294185 40 H 12.358482 11.378639 9.331458 8.420124 7.825683 41 H 9.895269 8.989987 6.913702 5.949711 5.388313 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659972 2.644534 22 C 3.097974 4.146965 4.666204 4.600615 3.857442 23 C 4.748958 5.608749 6.341472 6.640813 6.123950 24 C 4.808854 5.543864 5.971864 6.149615 5.719497 25 C 6.040093 6.588618 6.824411 7.025592 6.758652 26 C 7.157949 7.707487 8.052531 8.349305 8.087569 27 C 8.343422 8.780414 8.990998 9.289905 9.131280 28 C 8.570272 8.887608 8.871241 9.091586 9.042219 29 C 7.671699 7.947096 7.781950 7.900350 7.883224 30 C 6.365298 6.746556 6.681914 6.777312 6.653755 31 C 9.925064 10.165325 10.063402 10.287614 10.313612 32 H 5.546288 6.172350 6.862299 6.520836 5.704338 33 H 5.512602 6.112434 6.000162 4.918103 3.920402 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395632 4.394355 3.716516 2.708999 37 H 5.579954 6.385131 7.204801 7.609466 7.135625 38 H 7.262261 7.902824 8.427218 8.776960 8.434041 39 H 9.229292 9.676622 9.958009 10.307158 10.139906 40 H 8.128601 8.299077 7.946958 7.990191 8.070918 41 H 5.772351 6.112908 5.893365 5.864511 5.762524 42 H 4.309331 5.251269 5.279072 4.282277 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493014 5.522042 4.950436 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319069 9.048440 9.453518 10.878661 33 H 5.002712 6.455976 8.792336 8.602987 9.779290 34 H 2.953043 3.062197 4.298921 4.661943 5.985722 35 H 4.925158 5.327581 6.757428 6.302680 6.966230 36 H 1.085130 2.130343 4.480324 3.914336 4.953601 37 H 4.931788 3.482804 1.080099 2.211392 2.943398 38 H 6.288214 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485165 3.744687 4.035363 2.679222 2.147706 42 H 2.758859 4.154237 6.485829 6.219355 7.373305 43 H 3.083157 4.120395 6.095777 6.160565 7.452848 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597625 12.712118 11.339846 33 H 11.050663 12.175300 12.169571 11.034300 9.786174 34 H 6.959054 8.217537 8.618627 7.865068 6.539982 35 H 8.148013 8.965691 8.753332 7.673315 6.706251 36 H 6.255368 7.325713 7.328345 6.259465 4.971769 37 H 2.922497 4.252459 5.282274 5.303557 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736373 9.784399 8.718179 7.449996 43 H 8.519365 9.748357 10.033714 9.152553 7.834465 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458334 4.167036 0.000000 34 H 10.004938 5.503872 6.081075 0.000000 35 H 9.855019 7.875602 6.994333 4.191257 0.000000 36 H 8.646506 6.864667 4.863679 3.962579 5.180600 37 H 6.621875 9.745300 9.770692 5.004184 7.561235 38 H 4.582916 11.781662 11.257152 6.904001 8.592452 39 H 2.675719 14.045220 13.147573 9.022983 9.920028 40 H 2.676319 13.173733 11.220513 8.446041 7.760041 41 H 4.595836 10.704759 8.914405 6.102895 5.947910 42 H 11.093331 5.195741 2.573333 4.785474 6.273275 43 H 11.398810 4.810914 3.530611 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591563 2.279664 0.000000 39 H 8.314379 4.705798 2.453753 0.000000 40 H 6.591390 6.321146 4.956601 4.303257 0.000000 41 H 4.195555 4.776345 4.296313 4.955367 2.475281 42 H 2.491684 7.491128 8.824398 10.690391 8.998580 43 H 3.228094 6.971483 8.519735 10.598530 9.611464 41 42 43 41 H 0.000000 42 H 6.658511 0.000000 43 H 7.237146 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259069 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205071582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863577901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2428 2001. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001323 -0.000000250 -0.000000112 2 9 -0.000000252 -0.000001658 0.000000044 3 9 -0.000001209 0.000001147 0.000000142 4 8 0.000001070 0.000000652 -0.000000114 5 1 0.000001187 0.000000788 -0.000000113 6 7 -0.000000049 0.000002072 -0.000000018 7 7 0.000000903 0.000001360 -0.000000078 8 7 0.000000271 0.000001745 -0.000000078 9 7 0.000000077 -0.000000127 -0.000000001 10 7 -0.000000941 -0.000001941 0.000000147 11 6 0.000000692 0.000001636 -0.000000058 12 6 -0.000000291 0.000002117 -0.000000063 13 6 0.000000216 0.000001695 -0.000000053 14 6 0.000000382 0.000000843 0.000000002 15 6 -0.000000287 0.000000325 0.000000037 16 6 -0.000000001 -0.000000500 0.000000025 17 6 -0.000000507 -0.000000955 0.000000047 18 6 -0.000001274 -0.000000867 0.000000084 19 6 -0.000001479 -0.000000156 0.000000152 20 6 -0.000001073 0.000000411 0.000000083 21 6 0.000000043 0.000000580 -0.000000056 22 6 0.000000393 0.000000062 -0.000000052 23 6 0.000001180 -0.000000716 -0.000000099 24 6 0.000000501 -0.000000602 -0.000000034 25 6 0.000000201 -0.000000881 -0.000000015 26 6 0.000000645 -0.000001231 -0.000000035 27 6 0.000000358 -0.000001504 -0.000000006 28 6 -0.000000388 -0.000001419 0.000000076 29 6 -0.000000845 -0.000001087 0.000000108 30 6 -0.000000553 -0.000000786 0.000000078 31 6 -0.000000691 -0.000001755 0.000000021 32 1 0.000001002 0.000001439 -0.000000106 33 1 -0.000000753 0.000002366 0.000000031 34 1 0.000000585 -0.000000624 -0.000000035 35 1 -0.000001654 -0.000001333 0.000000147 36 1 -0.000000405 0.000000887 0.000000025 37 1 0.000001652 -0.000001046 -0.000000139 38 1 0.000001249 -0.000001276 -0.000000102 39 1 0.000000730 -0.000001771 -0.000000052 40 1 -0.000001439 -0.000001032 0.000000154 41 1 -0.000000911 -0.000000536 0.000000101 42 1 -0.000000312 0.000001895 0.000000003 43 1 0.000000656 0.000002030 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= -3.82D-11 DEPred=-1.66D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00174 0.00321 0.00970 0.01070 Eigenvalues --- 0.01191 0.01479 0.01555 0.01589 0.01809 Eigenvalues --- 0.01846 0.01898 0.01999 0.02057 0.02099 Eigenvalues --- 0.02108 0.02151 0.02158 0.02188 0.02205 Eigenvalues --- 0.02209 0.02213 0.02235 0.02270 0.02376 Eigenvalues --- 0.02451 0.02501 0.02569 0.02599 0.02768 Eigenvalues --- 0.02798 0.03540 0.04721 0.05293 0.05585 Eigenvalues --- 0.05820 0.06115 0.06637 0.07241 0.07692 Eigenvalues --- 0.08229 0.08575 0.09011 0.09889 0.12299 Eigenvalues --- 0.13027 0.14650 0.15760 0.15893 0.15964 Eigenvalues --- 0.16000 0.16005 0.16013 0.16029 0.16105 Eigenvalues --- 0.16672 0.17691 0.18179 0.20200 0.21207 Eigenvalues --- 0.22004 0.22421 0.22789 0.22940 0.23877 Eigenvalues --- 0.24050 0.24244 0.24526 0.24753 0.24994 Eigenvalues --- 0.25011 0.25215 0.25966 0.27022 0.27602 Eigenvalues --- 0.28193 0.29859 0.30666 0.30774 0.31892 Eigenvalues --- 0.32396 0.33244 0.34364 0.34850 0.34994 Eigenvalues --- 0.35069 0.35213 0.35244 0.35363 0.35413 Eigenvalues --- 0.35442 0.35473 0.35677 0.35703 0.35772 Eigenvalues --- 0.35980 0.36003 0.36429 0.40287 0.40663 Eigenvalues --- 0.42126 0.42562 0.43941 0.45816 0.46532 Eigenvalues --- 0.46645 0.47827 0.48468 0.48830 0.49806 Eigenvalues --- 0.50647 0.51186 0.52250 0.52775 0.53637 Eigenvalues --- 0.54987 0.56687 0.57843 0.58303 0.63836 Eigenvalues --- 0.65596 0.66644 1.28331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.28117524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55054 0.44946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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D108 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.016816D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728643 5.240383 7.314400 2 9 0 -1.080634 8.017118 3.887026 3 9 0 3.943624 9.708291 4.068817 4 8 0 3.113789 5.632457 4.849639 5 1 0 3.281583 5.418362 3.910206 6 7 0 5.204496 7.488155 0.927154 7 7 0 4.347998 6.049860 2.433573 8 7 0 4.956668 7.084280 3.061646 9 7 0 2.067643 7.504424 8.474064 10 7 0 -0.542238 9.411722 15.372975 11 6 0 4.520739 6.341026 1.156776 12 6 0 5.456271 7.929042 2.149067 13 6 0 4.961088 7.153277 4.512940 14 6 0 3.563059 6.915939 5.054267 15 6 0 2.450676 8.030461 4.956286 16 6 0 1.092902 7.559639 4.618228 17 6 0 0.153877 8.435556 4.211378 18 6 0 0.396620 9.854069 4.352617 19 6 0 1.686389 10.264978 4.332923 20 6 0 2.694089 9.394446 4.473624 21 6 0 3.120422 7.537260 6.307379 22 6 0 2.339122 6.871198 7.369670 23 6 0 1.068071 5.464913 8.880167 24 6 0 1.346611 6.719936 9.346405 25 6 0 0.942619 7.281764 10.650062 26 6 0 0.409657 6.470468 11.659760 27 6 0 0.024032 7.013110 12.874838 28 6 0 0.173765 8.386758 13.098843 29 6 0 0.711747 9.207172 12.101247 30 6 0 1.091761 8.653226 10.888896 31 6 0 -0.222117 8.953566 14.356546 32 1 0 4.140528 5.702654 0.372656 33 1 0 5.982672 8.833413 2.414479 34 1 0 0.856269 6.508238 4.715150 35 1 0 -0.442571 10.492143 4.624854 36 1 0 3.766614 8.309347 6.712134 37 1 0 0.510243 4.672838 9.357720 38 1 0 0.302026 5.402375 11.507434 39 1 0 -0.386322 6.377713 13.651215 40 1 0 0.828374 10.270510 12.276927 41 1 0 1.508742 9.282374 10.111817 42 1 0 5.361601 8.118904 4.807341 43 1 0 5.603853 6.362630 4.907854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229645 0.000000 3 F 5.949971 5.304365 0.000000 4 O 2.854365 4.920002 4.232107 0.000000 5 H 3.745909 5.077697 4.343610 0.978021 0.000000 6 N 7.611238 6.967318 4.048315 4.816696 4.108557 7 N 5.598102 5.954215 4.027612 2.744972 1.927816 8 N 5.648541 6.164451 2.987655 2.949731 2.510229 9 N 2.566248 5.587077 5.270914 4.211311 5.162762 10 N 9.354015 11.582824 12.165315 11.763927 12.726492 11 C 6.850077 6.452824 4.489044 4.014825 3.157245 12 C 6.914099 6.764569 3.023122 4.249072 3.759574 13 C 4.685727 6.135177 2.785781 2.416355 2.488766 14 C 3.358686 4.913139 2.985494 1.375151 1.905476 15 C 3.723785 3.689667 2.414872 2.490285 2.933897 16 C 3.612819 2.338419 3.611811 2.802065 3.142720 17 C 4.724169 1.343247 4.000295 4.126235 4.356226 18 C 5.642034 2.402799 3.561325 5.045002 5.309824 19 C 5.842735 3.592787 2.339821 4.874907 5.119865 20 C 5.124289 4.060746 1.350447 3.803958 4.058551 21 C 2.868237 4.872089 3.225243 2.398609 3.203458 22 C 1.742210 5.013649 4.638874 2.912927 3.868702 23 C 1.714175 6.005176 7.030231 4.523073 5.440801 24 C 2.542454 6.113838 6.597550 4.952417 5.915274 25 C 3.988949 7.097391 7.629341 6.409298 7.373512 26 C 4.704784 8.064024 8.977463 7.375117 8.331295 27 C 6.080028 9.110932 10.008657 8.709571 9.670548 28 C 6.765878 9.304177 9.874191 9.180375 10.144011 29 C 6.299476 8.491306 8.672720 8.434110 9.383618 30 C 4.982985 7.358677 7.467246 7.048849 7.997611 31 C 8.196646 10.546318 11.124763 10.608454 11.571499 32 H 7.363335 6.705824 5.453945 4.593746 3.651420 33 H 7.417268 7.261200 2.767664 4.940305 4.603874 34 H 3.020695 2.591158 4.493312 2.425176 2.778113 35 H 6.287194 2.660312 4.490245 6.026173 6.334295 36 H 3.732906 5.618046 2.995914 3.325779 4.055102 37 H 2.445764 6.606329 8.069472 5.293592 6.157235 38 H 4.432043 8.174303 9.334621 7.230849 8.160630 39 H 6.776564 9.925175 11.030119 9.501259 10.452805 40 H 7.123155 8.894522 8.797383 9.049821 9.978156 41 H 4.920528 6.859575 6.529004 6.602165 7.518879 42 H 5.269688 6.508436 2.254379 3.352144 3.524806 43 H 4.697675 6.961450 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149573 0.000000 10 N 15.665466 14.235331 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188094 14.596308 13 C 3.609606 2.432524 1.452940 4.917909 12.382549 14 C 4.478260 2.869539 2.437421 3.778571 11.382361 15 C 4.910349 3.726485 3.280993 3.577456 10.925787 16 C 5.525790 4.200929 4.192565 3.977517 11.034875 17 C 6.098561 5.142255 5.120022 4.764452 11.225807 18 C 6.359798 5.811035 5.489296 5.029858 11.069120 19 C 5.629129 5.334689 4.735790 4.991499 11.295025 20 C 4.744844 4.252467 3.528429 4.468572 11.369695 21 C 5.769974 4.327317 3.756564 2.409138 9.955587 22 C 7.077925 5.392145 5.045396 1.301677 8.877465 23 C 9.189882 7.256628 7.183225 2.307308 7.767042 24 C 9.292859 7.566014 7.256959 1.377057 6.865348 25 C 10.617963 8.979136 8.586946 2.459720 5.389566 26 C 11.798941 10.040417 9.745750 3.737197 4.831670 27 C 13.031119 11.342158 10.983383 4.876941 3.509228 28 C 13.200976 11.689024 11.194549 5.074826 2.595166 29 C 12.165532 10.800687 10.209819 4.230160 3.509776 30 C 10.840125 9.427252 8.869326 2.846666 4.832414 31 C 14.558301 13.094836 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146054 33 H 2.151142 3.228109 2.128609 7.335683 14.520038 34 H 5.849465 4.196174 4.458607 4.072991 11.134418 35 H 7.388254 6.890946 6.573349 5.481246 10.802748 36 H 6.017297 4.873333 4.030271 2.576586 9.736097 37 H 10.051690 8.035444 8.076280 3.350257 7.729685 38 H 11.845970 9.956107 9.789066 4.091130 5.632943 39 H 13.942455 12.180179 11.882161 5.839033 3.491987 40 H 12.478353 11.273564 10.588497 4.863002 3.493080 41 H 10.061603 8.801474 8.150136 2.481071 5.648277 42 H 3.934257 3.308037 2.069268 4.967152 12.172071 43 H 4.155991 2.792321 2.085213 5.150371 12.513598 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644957 4.113924 2.695956 1.577706 0.000000 16 C 5.021627 5.027147 3.890897 2.589625 1.476315 17 C 5.726004 5.711835 4.984421 3.826515 2.448320 18 C 6.289931 5.844778 5.306067 4.376215 2.812313 19 C 5.789546 4.943464 4.520923 3.906186 2.442495 20 C 4.864309 3.896232 3.188051 2.689843 1.467197 21 C 5.469970 4.785524 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887825 2.619373 2.679694 23 C 8.505249 8.404519 6.089238 4.792489 4.887788 24 C 8.791398 8.375734 6.051001 4.834616 4.712704 25 C 10.188739 9.646706 7.336816 6.189786 5.937497 26 C 11.279647 10.865038 8.500517 7.333140 7.178851 27 C 12.569211 12.057791 9.711618 8.584608 8.344284 28 C 12.872224 12.166017 9.907455 8.852447 8.462417 29 C 11.937531 11.099099 8.936318 7.939752 7.447079 30 C 10.574419 9.795816 7.607520 6.570265 6.118035 31 C 14.267234 13.502454 11.269571 10.247530 9.816355 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110609 5.455592 4.160109 2.758248 2.217531 35 H 7.341238 6.891686 6.352958 5.386900 3.813213 36 H 5.941801 4.880693 2.756759 2.175212 2.211894 37 H 9.280216 9.329027 7.030966 5.733314 5.866135 38 H 11.216716 10.978584 8.584606 7.387054 7.378419 39 H 13.423546 12.993919 10.616231 9.476012 9.294187 40 H 12.358486 11.378640 9.331450 8.420123 7.825693 41 H 9.895272 8.989988 6.913694 5.949710 5.388323 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741730 4.075266 3.659969 2.644534 22 C 3.097975 4.146966 4.666202 4.600613 3.857443 23 C 4.748959 5.608748 6.341469 6.640811 6.123951 24 C 4.808859 5.543868 5.971866 6.149616 5.719501 25 C 6.040101 6.588627 6.824417 7.025596 6.758657 26 C 7.157953 7.707490 8.052531 8.349305 8.087572 27 C 8.343428 8.780420 8.991002 9.289909 9.131285 28 C 8.570284 8.887621 8.871253 9.091595 9.042226 29 C 7.671715 7.947115 7.781969 7.900363 7.883234 30 C 6.365313 6.746574 6.681930 6.777324 6.653764 31 C 9.925076 10.165340 10.063415 10.287624 10.313620 32 H 5.546288 6.172352 6.862302 6.520837 5.704337 33 H 5.512610 6.112445 6.000175 4.918115 3.920411 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394354 3.716514 2.708999 37 H 5.579954 6.385129 7.204798 7.609464 7.135626 38 H 7.262260 7.902820 8.427213 8.776957 8.434042 39 H 9.229295 9.676624 9.958010 10.307159 10.139910 40 H 8.128620 8.299102 7.946982 7.990208 8.070930 41 H 5.772370 6.112933 5.893389 5.864528 5.762536 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319069 9.048439 9.453518 10.878662 33 H 5.002715 6.455979 8.792339 8.602991 9.779293 34 H 2.953045 3.062201 4.298924 4.661950 5.985731 35 H 4.925154 5.327577 6.757423 6.302679 6.966234 36 H 1.085130 2.130342 4.480324 3.914335 4.953599 37 H 4.931788 3.482804 1.080098 2.211392 2.943399 38 H 6.288216 4.840277 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157829 5.889753 4.632829 3.404753 41 H 4.485163 3.744686 4.035364 2.679222 2.147706 42 H 2.758859 4.154236 6.485829 6.219353 7.373302 43 H 3.083156 4.120394 6.095776 6.160561 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597627 12.712122 11.339849 33 H 11.050667 12.175304 12.169574 11.034302 9.786176 34 H 6.959059 8.217544 8.618640 7.865085 6.539998 35 H 8.148010 8.965692 8.753343 7.673334 6.706267 36 H 6.255369 7.325713 7.328342 6.259459 4.971763 37 H 2.922496 4.252458 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736372 9.784395 8.718172 7.449990 43 H 8.519363 9.748352 10.033705 9.152542 7.834454 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004952 5.503870 6.081081 0.000000 35 H 9.855032 7.875607 6.994346 4.191257 0.000000 36 H 8.646503 6.864667 4.863682 3.962581 5.180595 37 H 6.621876 9.745300 9.770694 5.004186 7.561229 38 H 4.582916 11.781661 11.257157 6.904001 8.592442 39 H 2.675719 14.045220 13.147577 9.022988 9.920024 40 H 2.676319 13.173737 11.220514 8.446061 7.760068 41 H 4.595836 10.704763 8.914406 6.102915 5.947935 42 H 11.093325 5.195741 2.573333 4.785474 6.273274 43 H 11.398800 4.810916 3.530608 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591566 2.279660 0.000000 39 H 8.314380 4.705797 2.453753 0.000000 40 H 6.591383 6.321148 4.956601 4.303256 0.000000 41 H 4.195546 4.776347 4.296313 4.955367 2.475281 42 H 2.491684 7.491128 8.824402 10.690391 8.998570 43 H 3.228093 6.971482 8.519736 10.598527 9.611449 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237131 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202029920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860536323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -0.000005 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 1258. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001311 -0.000000251 -0.000000114 2 9 -0.000000284 -0.000001663 0.000000031 3 9 -0.000001225 0.000001138 0.000000146 4 8 0.000001071 0.000000663 -0.000000112 5 1 0.000001204 0.000000758 -0.000000134 6 7 -0.000000019 0.000002010 -0.000000049 7 7 0.000000899 0.000001495 -0.000000105 8 7 0.000000265 0.000001774 -0.000000042 9 7 0.000000050 -0.000000148 -0.000000040 10 7 -0.000000971 -0.000001939 0.000000141 11 6 0.000000579 0.000001557 -0.000000105 12 6 -0.000000266 0.000002096 0.000000099 13 6 0.000000242 0.000001687 -0.000000091 14 6 0.000000367 0.000000835 -0.000000057 15 6 -0.000000300 0.000000358 -0.000000091 16 6 0.000000012 -0.000000476 0.000000040 17 6 -0.000000463 -0.000000940 0.000000125 18 6 -0.000001329 -0.000001004 0.000000180 19 6 -0.000001454 0.000000023 0.000000123 20 6 -0.000001032 0.000000297 0.000000069 21 6 0.000000043 0.000000522 0.000000030 22 6 0.000000418 0.000000081 -0.000000017 23 6 0.000001212 -0.000000732 -0.000000112 24 6 0.000000517 -0.000000561 -0.000000044 25 6 0.000000210 -0.000000869 0.000000003 26 6 0.000000667 -0.000001240 -0.000000028 27 6 0.000000391 -0.000001447 0.000000008 28 6 -0.000000418 -0.000001427 0.000000110 29 6 -0.000000898 -0.000001102 0.000000124 30 6 -0.000000567 -0.000000795 0.000000063 31 6 -0.000000651 -0.000001761 -0.000000013 32 1 0.000000999 0.000001443 -0.000000130 33 1 -0.000000731 0.000002384 0.000000030 34 1 0.000000587 -0.000000590 -0.000000038 35 1 -0.000001648 -0.000001313 0.000000132 36 1 -0.000000411 0.000000916 0.000000011 37 1 0.000001640 -0.000001060 -0.000000132 38 1 0.000001278 -0.000001291 -0.000000096 39 1 0.000000748 -0.000001784 -0.000000049 40 1 -0.000001466 -0.000001025 0.000000133 41 1 -0.000000930 -0.000000529 0.000000084 42 1 -0.000000323 0.000001889 -0.000000003 43 1 0.000000673 0.000002023 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 58 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00202 0.00273 0.00904 0.01080 Eigenvalues --- 0.01216 0.01466 0.01536 0.01591 0.01809 Eigenvalues --- 0.01849 0.01897 0.01995 0.02059 0.02098 Eigenvalues --- 0.02105 0.02151 0.02154 0.02161 0.02190 Eigenvalues --- 0.02206 0.02212 0.02237 0.02270 0.02375 Eigenvalues --- 0.02451 0.02500 0.02572 0.02587 0.02743 Eigenvalues --- 0.02815 0.03555 0.04593 0.05267 0.05575 Eigenvalues --- 0.05769 0.06080 0.06607 0.07183 0.07607 Eigenvalues --- 0.08147 0.08378 0.09066 0.09941 0.12353 Eigenvalues --- 0.13103 0.14484 0.15742 0.15888 0.15961 Eigenvalues --- 0.16000 0.16005 0.16013 0.16030 0.16104 Eigenvalues --- 0.16653 0.17629 0.18190 0.20124 0.21158 Eigenvalues --- 0.21993 0.22305 0.22783 0.22944 0.23871 Eigenvalues --- 0.24053 0.24240 0.24511 0.24741 0.24991 Eigenvalues --- 0.25008 0.25212 0.25959 0.26992 0.27643 Eigenvalues --- 0.28254 0.29754 0.30685 0.30737 0.31811 Eigenvalues --- 0.32364 0.33235 0.34346 0.34842 0.34996 Eigenvalues --- 0.35048 0.35209 0.35239 0.35364 0.35413 Eigenvalues --- 0.35437 0.35477 0.35665 0.35688 0.35773 Eigenvalues --- 0.35980 0.36000 0.36439 0.40112 0.40591 Eigenvalues --- 0.42138 0.42562 0.43978 0.45805 0.46447 Eigenvalues --- 0.46643 0.47834 0.48542 0.48740 0.49797 Eigenvalues --- 0.50563 0.51275 0.52175 0.52715 0.53624 Eigenvalues --- 0.54993 0.56697 0.57847 0.58281 0.63790 Eigenvalues --- 0.65562 0.66283 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.20842615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77964579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.381677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728673 5.240366 7.314411 2 9 0 -1.080624 8.017158 3.887064 3 9 0 3.943655 9.708286 4.068844 4 8 0 3.113781 5.632452 4.849630 5 1 0 3.281570 5.418360 3.910196 6 7 0 5.204460 7.488161 0.927141 7 7 0 4.347980 6.049855 2.433560 8 7 0 4.956657 7.084270 3.061633 9 7 0 2.067656 7.504416 8.474065 10 7 0 -0.542293 9.411735 15.372945 11 6 0 4.520705 6.341031 1.156763 12 6 0 5.456248 7.929039 2.149054 13 6 0 4.961091 7.153256 4.512927 14 6 0 3.563065 6.915927 5.054265 15 6 0 2.450692 8.030464 4.956302 16 6 0 1.092911 7.559656 4.618254 17 6 0 0.153894 8.435583 4.211408 18 6 0 0.396651 9.854093 4.352646 19 6 0 1.686424 10.264992 4.332948 20 6 0 2.694115 9.394449 4.473646 21 6 0 3.120446 7.537244 6.307385 22 6 0 2.339143 6.871185 7.369676 23 6 0 1.068095 5.464901 8.880175 24 6 0 1.346625 6.719928 9.346407 25 6 0 0.942621 7.281761 10.650058 26 6 0 0.409699 6.470459 11.659773 27 6 0 0.024060 7.013106 12.874845 28 6 0 0.173738 8.386764 13.098825 29 6 0 0.711679 9.207183 12.101212 30 6 0 1.091708 8.653233 10.888869 31 6 0 -0.222159 8.953576 14.356521 32 1 0 4.140485 5.702664 0.372642 33 1 0 5.982652 8.833409 2.414467 34 1 0 0.856268 6.508258 4.715178 35 1 0 -0.442533 10.492176 4.624881 36 1 0 3.766649 8.309321 6.712140 37 1 0 0.510266 4.672826 9.357729 38 1 0 0.302114 5.402359 11.507465 39 1 0 -0.386262 6.377705 13.651235 40 1 0 0.828264 10.270528 12.276875 41 1 0 1.508659 9.282385 10.111776 42 1 0 5.361616 8.118878 4.807332 43 1 0 5.603853 6.362600 4.907829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229668 0.000000 3 F 5.949971 5.304369 0.000000 4 O 2.854365 4.919998 4.232107 0.000000 5 H 3.745912 5.077698 4.343615 0.978021 0.000000 6 N 7.611235 6.967299 4.048319 4.816691 4.108551 7 N 5.598103 5.954216 4.027624 2.744972 1.927815 8 N 5.648538 6.164444 2.987659 2.949729 2.510225 9 N 2.566248 5.587052 5.270900 4.211312 5.162763 10 N 9.354014 11.582751 12.165293 11.763928 12.726492 11 C 6.850076 6.452816 4.489055 4.014822 3.157241 12 C 6.914094 6.764550 3.023120 4.249068 3.759569 13 C 4.685722 6.135174 2.785779 2.416355 2.488763 14 C 3.358684 4.913137 2.985493 1.375150 1.905476 15 C 3.723794 3.689666 2.414871 2.490286 2.933903 16 C 3.612834 2.338419 3.611813 2.802064 3.142726 17 C 4.724190 1.343247 4.000298 4.126233 4.356228 18 C 5.642057 2.402798 3.561325 5.045001 5.309825 19 C 5.842754 3.592789 2.339821 4.874909 5.119869 20 C 5.124298 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872090 3.225237 2.398609 3.203459 22 C 1.742211 5.013646 4.638867 2.912928 3.868704 23 C 1.714175 6.005178 7.030225 4.523073 5.440802 24 C 2.542454 6.113818 6.597538 4.952418 5.915275 25 C 3.988948 7.097353 7.629325 6.409299 7.373513 26 C 4.704784 8.064016 8.977447 7.375118 8.331297 27 C 6.080028 9.110909 10.008640 8.709572 9.670549 28 C 6.765877 9.304116 9.874171 9.180376 10.144011 29 C 6.299474 8.491216 8.672698 8.434111 9.383617 30 C 4.982984 7.358593 7.467226 7.048850 7.997610 31 C 8.196645 10.546250 11.124742 10.608456 11.571499 32 H 7.363336 6.705820 5.453958 4.593743 3.651418 33 H 7.417260 7.261176 2.767650 4.940300 4.603869 34 H 3.020705 2.591158 4.493315 2.425176 2.778123 35 H 6.287226 2.660310 4.490245 6.026175 6.334297 36 H 3.732903 5.618048 2.995904 3.325779 4.055102 37 H 2.445765 6.606335 8.069468 5.293593 6.157237 38 H 4.432044 8.174329 9.334608 7.230849 8.160632 39 H 6.776564 9.925169 11.030102 9.501260 10.452807 40 H 7.123153 8.894406 8.797359 9.049823 9.978154 41 H 4.920526 6.859463 6.528983 6.602166 7.518876 42 H 5.269682 6.508433 2.254373 3.352143 3.524804 43 H 4.697666 6.961448 3.828024 2.595566 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618409 6.149575 0.000000 10 N 15.665458 14.235333 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804732 15.400098 12 C 1.323194 2.200122 1.340159 7.188089 14.596307 13 C 3.609605 2.432523 1.452940 4.917916 12.382567 14 C 4.478256 2.869542 2.437421 3.778571 11.382363 15 C 4.910343 3.726492 3.280992 3.577444 10.925765 16 C 5.525781 4.200936 4.192563 3.977494 11.034830 17 C 6.098544 5.142257 5.120015 4.764431 11.225749 18 C 6.359775 5.811034 5.489288 5.029844 11.069069 19 C 5.629111 5.334692 4.735784 4.991490 11.294989 20 C 4.744835 4.252473 3.528427 4.468560 11.369668 21 C 5.769969 4.327319 3.756562 2.409138 9.955589 22 C 7.077920 5.392147 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183223 2.307308 7.767040 24 C 9.292853 7.566015 7.256959 1.377057 6.865348 25 C 10.617956 8.979137 8.586948 2.459720 5.389566 26 C 11.798934 10.040418 9.745748 3.737195 4.831670 27 C 13.031111 11.342159 10.983383 4.876939 3.509228 28 C 13.200967 11.689026 11.194553 5.074827 2.595166 29 C 12.165524 10.800690 10.209828 4.230163 3.509776 30 C 10.840117 9.427255 8.869334 2.846670 4.832414 31 C 14.558293 13.094838 12.565386 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146043 33 H 2.151143 3.228109 2.128609 7.335677 14.520039 34 H 5.849462 4.196185 4.458608 4.072963 11.134368 35 H 7.388228 6.890944 6.573341 5.481238 10.802693 36 H 6.017293 4.873334 4.030269 2.576593 9.736110 37 H 10.051685 8.035445 8.076278 3.350257 7.729681 38 H 11.845962 9.956106 9.789059 4.091124 5.632943 39 H 13.942448 12.180179 11.882158 5.839030 3.491987 40 H 12.478346 11.273568 10.588510 4.863006 3.493080 41 H 10.061595 8.801477 8.150148 2.481078 5.648277 42 H 3.934258 3.308037 2.069268 4.967159 12.172091 43 H 4.155993 2.792317 2.085213 5.150386 12.513632 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612588 1.517844 0.000000 15 C 4.644958 4.113915 2.695956 1.577709 0.000000 16 C 5.021627 5.027136 3.890896 2.589624 1.476314 17 C 5.725998 5.711817 4.984418 3.826514 2.448320 18 C 6.289920 5.844756 5.306065 4.376216 2.812313 19 C 5.789540 4.943444 4.520923 3.906190 2.442497 20 C 4.864310 3.896220 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599135 1.467057 1.586588 22 C 6.606101 6.171733 3.887826 2.619373 2.679692 23 C 8.505247 8.404514 6.089238 4.792488 4.887788 24 C 8.791395 8.375729 6.051005 4.834615 4.712695 25 C 10.188735 9.646702 7.336824 6.189787 5.937482 26 C 11.279644 10.865031 8.500517 7.333137 7.178844 27 C 12.569207 12.057786 9.711622 8.584607 8.344273 28 C 12.872219 12.166015 9.907469 8.852449 8.462397 29 C 11.937524 11.099100 8.936341 7.939756 7.447052 30 C 10.574412 9.795817 7.607541 6.570269 6.118009 31 C 14.267228 13.502453 11.269587 10.247532 9.816333 32 H 1.080243 3.137455 4.463135 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061979 4.424973 34 H 5.110615 5.455587 4.160109 2.758247 2.217530 35 H 7.341225 6.891662 6.352958 5.386904 3.813215 36 H 5.941800 4.880688 2.756758 2.175211 2.211893 37 H 9.280215 9.329022 7.030966 5.733314 5.866136 38 H 11.216714 10.978573 8.584595 7.387048 7.378419 39 H 13.423543 12.993911 10.616230 9.476010 9.294180 40 H 12.358478 11.378645 9.331480 8.420129 7.825660 41 H 9.895264 8.989991 6.913724 5.949716 5.388288 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339060 0.000000 21 C 2.639046 3.741732 4.075273 3.659977 2.644535 22 C 3.097969 4.146964 4.666207 4.600618 3.857441 23 C 4.748957 5.608752 6.341479 6.640820 6.123952 24 C 4.808841 5.543852 5.971858 6.149611 5.719492 25 C 6.040072 6.588597 6.824395 7.025581 6.758642 26 C 7.157942 7.707483 8.052531 8.349304 8.087564 27 C 8.343408 8.780401 8.990990 9.289899 9.131272 28 C 8.570244 8.887573 8.871212 9.091566 9.042203 29 C 7.671659 7.947043 7.781903 7.900318 7.883203 30 C 6.365259 6.746506 6.681869 6.777282 6.653735 31 C 9.925033 10.165287 10.063368 10.287591 10.313595 32 H 5.546292 6.172349 6.862295 6.520835 5.704340 33 H 5.512593 6.112421 6.000145 4.918087 3.920391 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477820 4.395634 4.394362 3.716522 2.709001 37 H 5.579955 6.385136 7.204810 7.609474 7.135628 38 H 7.262267 7.902839 8.427236 8.776971 8.434042 39 H 9.229285 9.676619 9.958011 10.307158 10.139901 40 H 8.128551 8.299009 7.946893 7.990146 8.070891 41 H 5.772298 6.112839 5.893300 5.864467 5.762497 42 H 4.309329 5.251266 5.279071 4.282276 2.975566 43 H 4.676044 5.872335 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093787 4.721046 3.028333 2.508332 1.400622 27 C 7.279688 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950433 3.765441 2.422072 30 C 5.133342 4.137210 3.768404 2.486330 1.400068 31 C 8.829926 7.727395 6.620119 5.705393 4.229604 32 H 6.295025 7.319068 9.048438 9.453515 10.878656 33 H 5.002707 6.455972 8.792332 8.602985 9.779289 34 H 2.953039 3.062188 4.298915 4.661925 5.985697 35 H 4.925165 5.327588 6.757441 6.302678 6.966216 36 H 1.085130 2.130343 4.480324 3.914339 4.953606 37 H 4.931788 3.482804 1.080099 2.211391 2.943397 38 H 6.288208 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954117 6.157832 5.889749 4.632829 3.404753 41 H 4.485172 3.744690 4.035359 2.679222 2.147706 42 H 2.758859 4.154237 6.485828 6.219358 7.373312 43 H 3.083157 4.120398 6.095777 6.160572 7.452860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912498 13.227521 13.597618 12.712110 11.339838 33 H 11.050657 12.175296 12.169572 11.034305 9.786178 34 H 6.959042 8.217519 8.618595 7.865024 6.539940 35 H 8.148019 8.965687 8.753301 7.673261 6.706202 36 H 6.255366 7.325714 7.328353 6.259480 4.971785 37 H 2.922500 4.252459 5.282271 5.303552 4.304196 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736376 9.784411 8.718200 7.450016 43 H 8.519367 9.748364 10.033733 9.152583 7.834493 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458335 4.167036 0.000000 34 H 10.004903 5.503879 6.081070 0.000000 35 H 9.854982 7.875596 6.994315 4.191257 0.000000 36 H 8.646515 6.864667 4.863675 3.962576 5.180609 37 H 6.621872 9.745299 9.770688 5.004180 7.561250 38 H 4.582916 11.781662 11.257141 6.904004 8.592479 39 H 2.675718 14.045218 13.147566 9.022973 9.920035 40 H 2.676319 13.173722 11.220522 8.445989 7.759965 41 H 4.595836 10.704749 8.914413 6.102841 5.947836 42 H 11.093344 5.195741 2.573333 4.785473 6.273275 43 H 11.398831 4.810913 3.530615 4.753724 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591553 2.279673 0.000000 39 H 8.314376 4.705801 2.453754 0.000000 40 H 6.591412 6.321139 4.956601 4.303256 0.000000 41 H 4.195581 4.776338 4.296312 4.955367 2.475281 42 H 2.491683 7.491127 8.824388 10.690389 8.998608 43 H 3.228092 6.971483 8.519724 10.598530 9.611502 41 42 43 41 H 0.000000 42 H 6.658540 0.000000 43 H 7.237183 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259076 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9210989138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8869495300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000010 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2168 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000000243 -0.000000098 2 9 -0.000000309 -0.000001656 0.000000067 3 9 -0.000001133 0.000001149 0.000000025 4 8 0.000001013 0.000000604 -0.000000060 5 1 0.000001163 0.000000769 -0.000000161 6 7 -0.000000009 0.000001998 -0.000000015 7 7 0.000000704 0.000001409 -0.000000061 8 7 0.000000311 0.000001720 -0.000000023 9 7 0.000000118 -0.000000143 0.000000013 10 7 -0.000000922 -0.000001967 0.000000111 11 6 0.000000785 0.000001713 -0.000000127 12 6 -0.000000230 0.000002098 -0.000000141 13 6 0.000000171 0.000001661 0.000000018 14 6 0.000000523 0.000001189 0.000000027 15 6 -0.000000444 -0.000000046 0.000000120 16 6 0.000000068 -0.000000503 -0.000000050 17 6 -0.000000423 -0.000000942 -0.000000012 18 6 -0.000001323 -0.000000765 0.000000091 19 6 -0.000001641 -0.000000184 0.000000160 20 6 -0.000000952 0.000000470 0.000000163 21 6 -0.000000064 0.000000584 -0.000000055 22 6 0.000000392 0.000000099 -0.000000096 23 6 0.000001100 -0.000000719 -0.000000079 24 6 0.000000539 -0.000000600 -0.000000046 25 6 0.000000202 -0.000000928 -0.000000010 26 6 0.000000618 -0.000001235 -0.000000001 27 6 0.000000365 -0.000001595 -0.000000096 28 6 -0.000000383 -0.000001365 0.000000093 29 6 -0.000000826 -0.000001103 0.000000081 30 6 -0.000000528 -0.000000723 0.000000091 31 6 -0.000000728 -0.000001700 0.000000093 32 1 0.000001002 0.000001448 -0.000000092 33 1 -0.000000732 0.000002332 0.000000020 34 1 0.000000587 -0.000000604 -0.000000054 35 1 -0.000001616 -0.000001372 0.000000220 36 1 -0.000000409 0.000000904 0.000000017 37 1 0.000001664 -0.000001056 -0.000000140 38 1 0.000001217 -0.000001258 -0.000000109 39 1 0.000000703 -0.000001778 -0.000000044 40 1 -0.000001410 -0.000001028 0.000000163 41 1 -0.000000891 -0.000000543 0.000000114 42 1 -0.000000282 0.000001879 0.000000007 43 1 0.000000634 0.000002030 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 59 DE= 2.59D-11 DEPred=-1.38D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00186 0.00287 0.00951 0.01076 Eigenvalues --- 0.01206 0.01473 0.01564 0.01587 0.01808 Eigenvalues --- 0.01846 0.01897 0.02003 0.02059 0.02098 Eigenvalues --- 0.02107 0.02152 0.02158 0.02188 0.02204 Eigenvalues --- 0.02209 0.02213 0.02235 0.02271 0.02387 Eigenvalues --- 0.02452 0.02497 0.02563 0.02598 0.02767 Eigenvalues --- 0.02811 0.03560 0.04838 0.05238 0.05649 Eigenvalues --- 0.05866 0.06173 0.06679 0.07232 0.07687 Eigenvalues --- 0.08220 0.08536 0.09057 0.09912 0.12336 Eigenvalues --- 0.13034 0.14749 0.15773 0.15891 0.15964 Eigenvalues --- 0.16000 0.16006 0.16015 0.16030 0.16106 Eigenvalues --- 0.16690 0.17661 0.18173 0.20148 0.21177 Eigenvalues --- 0.22003 0.22334 0.22798 0.22946 0.23879 Eigenvalues --- 0.24055 0.24242 0.24546 0.24813 0.25000 Eigenvalues --- 0.25017 0.25278 0.25973 0.27104 0.27673 Eigenvalues --- 0.28421 0.29950 0.30743 0.30967 0.31983 Eigenvalues --- 0.32411 0.33249 0.34375 0.34855 0.34998 Eigenvalues --- 0.35062 0.35211 0.35247 0.35363 0.35419 Eigenvalues --- 0.35448 0.35479 0.35684 0.35690 0.35773 Eigenvalues --- 0.35981 0.36008 0.36514 0.40208 0.40729 Eigenvalues --- 0.42140 0.42564 0.43943 0.45815 0.46574 Eigenvalues --- 0.46646 0.47824 0.48501 0.48888 0.49829 Eigenvalues --- 0.50783 0.51202 0.52324 0.52855 0.53637 Eigenvalues --- 0.55139 0.56692 0.57828 0.58396 0.63840 Eigenvalues --- 0.65661 0.67009 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.46258448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32172 0.67828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 0.00000 -0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.293028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728654 5.240377 7.314405 2 9 0 -1.080628 8.017128 3.887034 3 9 0 3.943637 9.708290 4.068836 4 8 0 3.113788 5.632455 4.849637 5 1 0 3.281581 5.418360 3.910204 6 7 0 5.204475 7.488162 0.927149 7 7 0 4.347994 6.049857 2.433569 8 7 0 4.956663 7.084278 3.061642 9 7 0 2.067650 7.504420 8.474066 10 7 0 -0.542259 9.411728 15.372964 11 6 0 4.520725 6.341029 1.156772 12 6 0 5.456256 7.929046 2.149062 13 6 0 4.961090 7.153269 4.512936 14 6 0 3.563062 6.915934 5.054267 15 6 0 2.450682 8.030462 4.956292 16 6 0 1.092907 7.559643 4.618237 17 6 0 0.153885 8.435563 4.211385 18 6 0 0.396632 9.854075 4.352623 19 6 0 1.686402 10.264983 4.332930 20 6 0 2.694098 9.394446 4.473634 21 6 0 3.120432 7.537254 6.307382 22 6 0 2.339131 6.871192 7.369673 23 6 0 1.068079 5.464909 8.880170 24 6 0 1.346617 6.719933 9.346407 25 6 0 0.942621 7.281763 10.650061 26 6 0 0.409668 6.470466 11.659764 27 6 0 0.024037 7.013110 12.874840 28 6 0 0.173756 8.386761 13.098837 29 6 0 0.711728 9.207175 12.101236 30 6 0 1.091748 8.653227 10.888889 31 6 0 -0.222132 8.953570 14.356537 32 1 0 4.140511 5.702658 0.372652 33 1 0 5.982654 8.833419 2.414474 34 1 0 0.856270 6.508244 4.715160 35 1 0 -0.442558 10.492152 4.624854 36 1 0 3.766626 8.309338 6.712137 37 1 0 0.510250 4.672834 9.357723 38 1 0 0.302049 5.402371 11.507443 39 1 0 -0.386309 6.377712 13.651219 40 1 0 0.828343 10.270515 12.276911 41 1 0 1.508722 9.282377 10.111806 42 1 0 5.361608 8.118894 4.807339 43 1 0 5.603854 6.362619 4.907844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949968 5.304368 0.000000 4 O 2.854365 4.919999 4.232107 0.000000 5 H 3.745910 5.077696 4.343614 0.978021 0.000000 6 N 7.611235 6.967298 4.048318 4.816693 4.108554 7 N 5.598103 5.954213 4.027621 2.744972 1.927816 8 N 5.648540 6.164444 2.987658 2.949730 2.510227 9 N 2.566248 5.587072 5.270904 4.211311 5.162762 10 N 9.354015 11.582803 12.165300 11.763927 12.726492 11 C 6.850076 6.452813 4.489052 4.014823 3.157243 12 C 6.914096 6.764551 3.023120 4.249069 3.759571 13 C 4.685726 6.135174 2.785780 2.416355 2.488764 14 C 3.358686 4.913137 2.985493 1.375151 1.905477 15 C 3.723788 3.689666 2.414871 2.490285 2.933900 16 C 3.612824 2.338419 3.611812 2.802064 3.142722 17 C 4.724176 1.343247 4.000297 4.126233 4.356226 18 C 5.642043 2.402798 3.561325 5.045001 5.309824 19 C 5.842743 3.592788 2.339821 4.874908 5.119868 20 C 5.124291 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872090 3.225238 2.398609 3.203458 22 C 1.742210 5.013651 4.638868 2.912927 3.868703 23 C 1.714175 6.005179 7.030225 4.523073 5.440802 24 C 2.542454 6.113835 6.597541 4.952417 5.915275 25 C 3.988949 7.097382 7.629329 6.409298 7.373512 26 C 4.704784 8.064023 8.977452 7.375118 8.331296 27 C 6.080028 9.110926 10.008645 8.709572 9.670549 28 C 6.765877 9.304161 9.874177 9.180375 10.144011 29 C 6.299475 8.491282 8.672705 8.434110 9.383618 30 C 4.982985 7.358655 7.467232 7.048849 7.997611 31 C 8.196646 10.546299 11.124749 10.608455 11.571499 32 H 7.363335 6.705815 5.453955 4.593744 3.651419 33 H 7.417263 7.261179 2.767653 4.940302 4.603871 34 H 3.020697 2.591158 4.493314 2.425175 2.778117 35 H 6.287208 2.660310 4.490245 6.026174 6.334295 36 H 3.732905 5.618048 2.995904 3.325779 4.055102 37 H 2.445764 6.606333 8.069467 5.293593 6.157236 38 H 4.432044 8.174312 9.334612 7.230850 8.160631 39 H 6.776564 9.925173 11.030107 9.501260 10.452806 40 H 7.123154 8.894490 8.797367 9.049821 9.978155 41 H 4.920527 6.859545 6.528990 6.602165 7.518878 42 H 5.269687 6.508434 2.254375 3.352143 3.524805 43 H 4.697674 6.961448 3.828025 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149573 0.000000 10 N 15.665459 14.235332 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400101 12 C 1.323194 2.200122 1.340159 7.188089 14.596304 13 C 3.609606 2.432523 1.452940 4.917912 12.382556 14 C 4.478257 2.869541 2.437421 3.778571 11.382361 15 C 4.910342 3.726489 3.280992 3.577452 10.925778 16 C 5.525779 4.200931 4.192562 3.977511 11.034860 17 C 6.098543 5.142253 5.120015 4.764448 11.225790 18 C 6.359777 5.811033 5.489289 5.029858 11.069106 19 C 5.629113 5.334691 4.735785 4.991499 11.295013 20 C 4.744836 4.252471 3.528427 4.468567 11.369683 21 C 5.769970 4.327318 3.756563 2.409138 9.955588 22 C 7.077921 5.392147 5.045396 1.301677 8.877465 23 C 9.189878 7.256629 7.183225 2.307308 7.767042 24 C 9.292854 7.566015 7.256959 1.377057 6.865348 25 C 10.617957 8.979137 8.586946 2.459720 5.389566 26 C 11.798936 10.040418 9.745750 3.737197 4.831670 27 C 13.031113 11.342160 10.983384 4.876940 3.509228 28 C 13.200969 11.689025 11.194550 5.074827 2.595166 29 C 12.165525 10.800689 10.209821 4.230161 3.509776 30 C 10.840118 9.427253 8.869328 2.846667 4.832414 31 C 14.558294 13.094837 12.565382 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146049 33 H 2.151142 3.228109 2.128609 7.335676 14.520034 34 H 5.849457 4.196178 4.458605 4.072982 11.134400 35 H 7.388231 6.890943 6.573342 5.481251 10.802737 36 H 6.017293 4.873334 4.030270 2.576588 9.736102 37 H 10.051686 8.035445 8.076280 3.350258 7.729684 38 H 11.845966 9.956108 9.789065 4.091128 5.632943 39 H 13.942450 12.180180 11.882160 5.839032 3.491987 40 H 12.478346 11.273566 10.588500 4.863003 3.493080 41 H 10.061596 8.801475 8.150138 2.481073 5.648277 42 H 3.934258 3.308037 2.069268 4.967155 12.172078 43 H 4.155993 2.792318 2.085212 5.150378 12.513612 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113915 2.695956 1.577708 0.000000 16 C 5.021623 5.027136 3.890896 2.589624 1.476315 17 C 5.725995 5.711818 4.984419 3.826514 2.448319 18 C 6.289920 5.844759 5.306065 4.376215 2.812313 19 C 5.789540 4.943448 4.520923 3.906189 2.442496 20 C 4.864308 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606101 6.171734 3.887825 2.619373 2.679694 23 C 8.505247 8.404515 6.089239 4.792489 4.887788 24 C 8.791396 8.375730 6.051003 4.834615 4.712701 25 C 10.188737 9.646702 7.336819 6.189786 5.937491 26 C 11.279645 10.865033 8.500519 7.333139 7.178848 27 C 12.569209 12.057787 9.711620 8.584608 8.344280 28 C 12.872221 12.166013 9.907460 8.852448 8.462409 29 C 11.937527 11.099096 8.936326 7.939752 7.447069 30 C 10.574415 9.795812 7.607527 6.570266 6.118026 31 C 14.267230 13.502451 11.269577 10.247530 9.816347 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061980 4.424975 34 H 5.110608 5.455585 4.160108 2.758248 2.217531 35 H 7.341225 6.891666 6.352958 5.386903 3.813214 36 H 5.941800 4.880688 2.756760 2.175211 2.211893 37 H 9.280215 9.329023 7.030967 5.733314 5.866135 38 H 11.216715 10.978580 8.584604 7.387053 7.378418 39 H 13.423544 12.993914 10.616232 9.476012 9.294184 40 H 12.358481 11.378637 9.331460 8.420124 7.825681 41 H 9.895268 8.989984 6.913703 5.949711 5.388311 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741732 4.075271 3.659974 2.644533 22 C 3.097974 4.146967 4.666207 4.600617 3.857442 23 C 4.748958 5.608751 6.341475 6.640815 6.123950 24 C 4.808854 5.543865 5.971867 6.149616 5.719497 25 C 6.040092 6.588620 6.824414 7.025593 6.758651 26 C 7.157949 7.707489 8.052533 8.349306 8.087568 27 C 8.343421 8.780415 8.991001 9.289906 9.131278 28 C 8.570270 8.887608 8.871243 9.091586 9.042216 29 C 7.671697 7.947095 7.781952 7.900350 7.883221 30 C 6.365297 6.746556 6.681916 6.777313 6.653753 31 C 9.925061 10.165325 10.063403 10.287614 10.313609 32 H 5.546286 6.172344 6.862293 6.520833 5.704338 33 H 5.512595 6.112424 6.000150 4.918092 3.920394 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395633 4.394358 3.716518 2.708998 37 H 5.579954 6.385133 7.204804 7.609468 7.135625 38 H 7.262261 7.902826 8.427222 8.776962 8.434040 39 H 9.229291 9.676623 9.958011 10.307158 10.139904 40 H 8.128599 8.299076 7.946959 7.990190 8.070915 41 H 5.772349 6.112908 5.893367 5.864511 5.762522 42 H 4.309331 5.251268 5.279072 4.282277 2.975567 43 H 4.676044 5.872335 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950436 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705393 4.229604 32 H 6.295024 7.319068 9.048438 9.453516 10.878659 33 H 5.002709 6.455973 8.792334 8.602985 9.779288 34 H 2.953042 3.062196 4.298920 4.661941 5.985719 35 H 4.925162 5.327586 6.757434 6.302685 6.966236 36 H 1.085130 2.130343 4.480324 3.914336 4.953601 37 H 4.931788 3.482804 1.080099 2.211392 2.943398 38 H 6.288214 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070637 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485165 3.744687 4.035363 2.679222 2.147706 42 H 2.758860 4.154237 6.485830 6.219355 7.373306 43 H 3.083158 4.120396 6.095778 6.160566 7.452850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912499 13.227522 13.597623 12.712116 11.339844 33 H 11.050661 12.175298 12.169569 11.034297 9.786171 34 H 6.959052 8.217534 8.618624 7.865065 6.539979 35 H 8.148019 8.965696 8.753336 7.673320 6.706256 36 H 6.255368 7.325714 7.328345 6.259466 4.971770 37 H 2.922497 4.252458 5.282274 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736375 9.784401 8.718181 7.449998 43 H 8.519368 9.748359 10.033717 9.152557 7.834468 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458331 4.167036 0.000000 34 H 10.004934 5.503871 6.081070 0.000000 35 H 9.855023 7.875595 6.994321 4.191257 0.000000 36 H 8.646507 6.864666 4.863676 3.962579 5.180604 37 H 6.621875 9.745299 9.770690 5.004183 7.561240 38 H 4.582916 11.781661 11.257150 6.904000 8.592458 39 H 2.675719 14.045218 13.147571 9.022981 9.920032 40 H 2.676319 13.173731 11.220510 8.446037 7.760045 41 H 4.595836 10.704757 8.914401 6.102892 5.947915 42 H 11.093332 5.195741 2.573333 4.785474 6.273276 43 H 11.398813 4.810914 3.530614 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591563 2.279664 0.000000 39 H 8.314380 4.705798 2.453753 0.000000 40 H 6.591391 6.321145 4.956601 4.303256 0.000000 41 H 4.195556 4.776345 4.296313 4.955367 2.475281 42 H 2.491684 7.491128 8.824399 10.690392 8.998582 43 H 3.228094 6.971485 8.519737 10.598532 9.611468 41 42 43 41 H 0.000000 42 H 6.658513 0.000000 43 H 7.237148 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206486049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864992328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000009 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3339 2662. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001345 -0.000000311 -0.000000103 2 9 -0.000000168 -0.000001621 0.000000090 3 9 -0.000001376 0.000001073 0.000000117 4 8 0.000001060 0.000000568 -0.000000140 5 1 0.000001170 0.000000817 -0.000000080 6 7 0.000000001 0.000002035 -0.000000088 7 7 0.000000861 0.000001537 -0.000000074 8 7 0.000000217 0.000001692 -0.000000092 9 7 -0.000000032 -0.000000104 0.000000082 10 7 -0.000000931 -0.000001991 0.000000007 11 6 0.000000615 0.000001583 -0.000000045 12 6 -0.000000217 0.000002063 0.000000086 13 6 0.000000281 0.000001706 -0.000000128 14 6 0.000000389 0.000000829 -0.000000080 15 6 -0.000000177 0.000000399 0.000000000 16 6 -0.000000047 -0.000000499 -0.000000013 17 6 -0.000000705 -0.000001043 0.000000027 18 6 -0.000001249 -0.000000830 0.000000111 19 6 -0.000001337 -0.000000259 0.000000180 20 6 -0.000000973 0.000000609 0.000000016 21 6 0.000000040 0.000000601 0.000000025 22 6 0.000000374 0.000000016 -0.000000066 23 6 0.000001230 -0.000000635 -0.000000085 24 6 0.000000493 -0.000000618 -0.000000016 25 6 0.000000218 -0.000000862 -0.000000022 26 6 0.000000744 -0.000001195 -0.000000104 27 6 0.000000400 -0.000001719 -0.000000033 28 6 -0.000000360 -0.000001520 -0.000000086 29 6 -0.000000830 -0.000000961 -0.000000118 30 6 -0.000000596 -0.000000885 0.000000023 31 6 -0.000000828 -0.000001535 0.000000523 32 1 0.000000984 0.000001446 -0.000000131 33 1 -0.000000713 0.000002373 0.000000026 34 1 0.000000576 -0.000000682 -0.000000037 35 1 -0.000001686 -0.000001316 0.000000199 36 1 -0.000000382 0.000000912 0.000000037 37 1 0.000001672 -0.000001039 -0.000000151 38 1 0.000001323 -0.000001276 -0.000000057 39 1 0.000000780 -0.000001779 0.000000015 40 1 -0.000001524 -0.000000981 0.000000157 41 1 -0.000000981 -0.000000527 0.000000100 42 1 -0.000000311 0.000001898 0.000000013 43 1 0.000000650 0.000002031 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000888 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 0.000000089 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 60 DE= -2.59D-11 DEPred=-3.29D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00254 0.00339 0.00880 0.01074 Eigenvalues --- 0.01188 0.01424 0.01523 0.01590 0.01808 Eigenvalues --- 0.01845 0.01896 0.01979 0.02050 0.02098 Eigenvalues --- 0.02102 0.02137 0.02152 0.02160 0.02191 Eigenvalues --- 0.02206 0.02212 0.02238 0.02274 0.02375 Eigenvalues --- 0.02453 0.02499 0.02567 0.02581 0.02738 Eigenvalues --- 0.02788 0.03549 0.04528 0.05278 0.05627 Eigenvalues --- 0.05748 0.06126 0.06584 0.07149 0.07606 Eigenvalues --- 0.08169 0.08340 0.09044 0.09915 0.12284 Eigenvalues --- 0.13020 0.14401 0.15721 0.15884 0.15960 Eigenvalues --- 0.15999 0.16004 0.16013 0.16028 0.16102 Eigenvalues --- 0.16666 0.17620 0.18164 0.20111 0.21152 Eigenvalues --- 0.21983 0.22287 0.22780 0.22950 0.23868 Eigenvalues --- 0.24045 0.24241 0.24466 0.24797 0.24984 Eigenvalues --- 0.25009 0.25255 0.25958 0.26957 0.27625 Eigenvalues --- 0.28422 0.29633 0.30603 0.30924 0.31874 Eigenvalues --- 0.32344 0.33240 0.34326 0.34837 0.34996 Eigenvalues --- 0.35044 0.35208 0.35241 0.35364 0.35408 Eigenvalues --- 0.35432 0.35479 0.35659 0.35675 0.35769 Eigenvalues --- 0.35980 0.35999 0.36432 0.40258 0.40461 Eigenvalues --- 0.42127 0.42561 0.43806 0.45803 0.46338 Eigenvalues --- 0.46641 0.47830 0.48517 0.48591 0.49783 Eigenvalues --- 0.50420 0.51175 0.52244 0.52752 0.53609 Eigenvalues --- 0.54999 0.56694 0.57760 0.58269 0.63760 Eigenvalues --- 0.65660 0.66389 1.28248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.90546411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39615 0.60385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.744996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728668 5.240370 7.314409 2 9 0 -1.080632 8.017150 3.887066 3 9 0 3.943641 9.708284 4.068821 4 8 0 3.113782 5.632454 4.849631 5 1 0 3.281569 5.418362 3.910196 6 7 0 5.204482 7.488154 0.927144 7 7 0 4.347979 6.049860 2.433561 8 7 0 4.956661 7.084273 3.061635 9 7 0 2.067652 7.504419 8.474064 10 7 0 -0.542283 9.411732 15.372951 11 6 0 4.520716 6.341031 1.156764 12 6 0 5.456267 7.929034 2.149057 13 6 0 4.961090 7.153262 4.512929 14 6 0 3.563062 6.915931 5.054264 15 6 0 2.450687 8.030463 4.956296 16 6 0 1.092907 7.559652 4.618248 17 6 0 0.153886 8.435577 4.211408 18 6 0 0.396640 9.854088 4.352651 19 6 0 1.686412 10.264988 4.332947 20 6 0 2.694106 9.394448 4.473638 21 6 0 3.120439 7.537249 6.307382 22 6 0 2.339138 6.871189 7.369674 23 6 0 1.068091 5.464903 8.880173 24 6 0 1.346622 6.719930 9.346406 25 6 0 0.942621 7.281762 10.650058 26 6 0 0.409690 6.470462 11.659770 27 6 0 0.024053 7.013107 12.874843 28 6 0 0.173743 8.386763 13.098828 29 6 0 0.711694 9.207181 12.101219 30 6 0 1.091720 8.653232 10.888874 31 6 0 -0.222151 8.953574 14.356526 32 1 0 4.140496 5.702665 0.372643 33 1 0 5.982677 8.833399 2.414471 34 1 0 0.856267 6.508253 4.715168 35 1 0 -0.442543 10.492167 4.624896 36 1 0 3.766639 8.309329 6.712137 37 1 0 0.510265 4.672828 9.357728 38 1 0 0.302094 5.402363 11.507457 39 1 0 -0.386276 6.377707 13.651229 40 1 0 0.828288 10.270525 12.276885 41 1 0 1.508678 9.282383 10.111784 42 1 0 5.361611 8.118886 4.807333 43 1 0 5.603852 6.362609 4.907836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229661 0.000000 3 F 5.949975 5.304365 0.000000 4 O 2.854364 4.920001 4.232106 0.000000 5 H 3.745910 5.077699 4.343608 0.978021 0.000000 6 N 7.611240 6.967327 4.048313 4.816696 4.108556 7 N 5.598101 5.954219 4.027609 2.744971 1.927815 8 N 5.648539 6.164454 2.987653 2.949730 2.510228 9 N 2.566248 5.587051 5.270913 4.211312 5.162762 10 N 9.354014 11.582755 12.165311 11.763928 12.726491 11 C 6.850078 6.452831 4.489041 4.014824 3.157244 12 C 6.914099 6.764576 3.023121 4.249072 3.759573 13 C 4.685722 6.135178 2.785781 2.416355 2.488765 14 C 3.358684 4.913138 2.985494 1.375151 1.905476 15 C 3.723792 3.689667 2.414872 2.490285 2.933899 16 C 3.612831 2.338419 3.611811 2.802065 3.142722 17 C 4.724183 1.343247 4.000295 4.126235 4.356228 18 C 5.642048 2.402799 3.561325 5.045002 5.309825 19 C 5.842746 3.592787 2.339821 4.874907 5.119865 20 C 5.124296 4.060747 1.350447 3.803958 4.058551 21 C 2.868237 4.872087 3.225245 2.398609 3.203458 22 C 1.742211 5.013642 4.638876 2.912928 3.868703 23 C 1.714175 6.005172 7.030233 4.523073 5.440801 24 C 2.542454 6.113815 6.597550 4.952417 5.915274 25 C 3.988948 7.097352 7.629339 6.409298 7.373512 26 C 4.704784 8.064008 8.977461 7.375117 8.331296 27 C 6.080028 9.110903 10.008655 8.709572 9.670548 28 C 6.765877 9.304119 9.874187 9.180375 10.144010 29 C 6.299475 8.491226 8.672716 8.434111 9.383616 30 C 4.982984 7.358602 7.467243 7.048850 7.997610 31 C 8.196645 10.546254 11.124760 10.608455 11.571498 32 H 7.363338 6.705832 5.453941 4.593745 3.651420 33 H 7.417267 7.261208 2.767665 4.940306 4.603874 34 H 3.020705 2.591158 4.493311 2.425176 2.778117 35 H 6.287210 2.660312 4.490245 6.026174 6.334296 36 H 3.732903 5.618045 2.995918 3.325779 4.055102 37 H 2.445765 6.606329 8.069475 5.293592 6.157235 38 H 4.432044 8.174314 9.334620 7.230849 8.160631 39 H 6.776564 9.925159 11.030117 9.501259 10.452806 40 H 7.123154 8.894422 8.797378 9.049822 9.978154 41 H 4.920526 6.859479 6.529000 6.602166 7.518876 42 H 5.269682 6.508436 2.254380 3.352144 3.524805 43 H 4.697665 6.961451 3.828027 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149575 0.000000 10 N 15.665465 14.235331 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400101 12 C 1.323194 2.200122 1.340159 7.188095 14.596313 13 C 3.609606 2.432524 1.452940 4.917914 12.382562 14 C 4.478261 2.869539 2.437421 3.778572 11.382363 15 C 4.910352 3.726486 3.280994 3.577447 10.925771 16 C 5.525796 4.200931 4.192568 3.977499 11.034839 17 C 6.098568 5.142257 5.120025 4.764430 11.225754 18 C 6.359803 5.811036 5.489298 5.029838 11.069068 19 C 5.629131 5.334689 4.735790 4.991486 11.294990 20 C 4.744846 4.252467 3.528429 4.468564 11.369676 21 C 5.769975 4.327317 3.756563 2.409139 9.955589 22 C 7.077926 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256628 7.183224 2.307308 7.767041 24 C 9.292859 7.566014 7.256960 1.377057 6.865348 25 C 10.617962 8.979135 8.586948 2.459720 5.389566 26 C 11.798940 10.040416 9.745749 3.737195 4.831670 27 C 13.031118 11.342158 10.983384 4.876940 3.509228 28 C 13.200975 11.689024 11.194553 5.074827 2.595166 29 C 12.165532 10.800688 10.209826 4.230163 3.509776 30 C 10.840124 9.427252 8.869333 2.846669 4.832414 31 C 14.558300 13.094836 12.565386 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146047 33 H 2.151142 3.228109 2.128609 7.335685 14.520047 34 H 5.849472 4.196178 4.458610 4.072972 11.134382 35 H 7.388259 6.890947 6.573350 5.481224 10.802683 36 H 6.017297 4.873332 4.030270 2.576592 9.736108 37 H 10.051691 8.035444 8.076279 3.350258 7.729682 38 H 11.845968 9.956105 9.789061 4.091126 5.632944 39 H 13.942454 12.180178 11.882159 5.839031 3.491987 40 H 12.478353 11.273565 10.588508 4.863005 3.493080 41 H 10.061603 8.801474 8.150146 2.481076 5.648277 42 H 3.934257 3.308037 2.069268 4.967157 12.172087 43 H 4.155991 2.792322 2.085213 5.150380 12.513622 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644959 4.113926 2.695956 1.577707 0.000000 16 C 5.021632 5.027152 3.890897 2.589624 1.476315 17 C 5.726010 5.711841 4.984422 3.826515 2.448320 18 C 6.289934 5.844782 5.306067 4.376215 2.812313 19 C 5.789547 4.943466 4.520923 3.906187 2.442495 20 C 4.864310 3.896234 3.188051 2.689843 1.467197 21 C 5.469971 4.785525 2.599135 1.467058 1.586588 22 C 6.606103 6.171739 3.887825 2.619373 2.679692 23 C 8.505249 8.404519 6.089237 4.792488 4.887789 24 C 8.791398 8.375735 6.051004 4.834616 4.712698 25 C 10.188738 9.646708 7.336822 6.189787 5.937486 26 C 11.279646 10.865037 8.500517 7.333138 7.178846 27 C 12.569210 12.057792 9.711620 8.584608 8.344276 28 C 12.872222 12.166020 9.907465 8.852449 8.462402 29 C 11.937527 11.099106 8.936335 7.939755 7.447059 30 C 10.574415 9.795822 7.607536 6.570268 6.118016 31 C 14.267231 13.502459 11.269583 10.247532 9.816339 32 H 1.080243 3.137455 4.463136 4.870628 5.411467 33 H 3.151358 1.079550 2.875766 4.061986 4.424990 34 H 5.110616 5.455598 4.160109 2.758247 2.217531 35 H 7.341241 6.891690 6.352958 5.386901 3.813213 36 H 5.941801 4.880693 2.756758 2.175212 2.211894 37 H 9.280217 9.329027 7.030965 5.733314 5.866136 38 H 11.216716 10.978579 8.584597 7.387050 7.378419 39 H 13.423546 12.993917 10.616229 9.476011 9.294182 40 H 12.358481 11.378650 9.331473 8.420128 7.825668 41 H 9.895268 8.989997 6.913717 5.949715 5.388297 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639046 3.741729 4.075266 3.659970 2.644535 22 C 3.097970 4.146960 4.666199 4.600612 3.857442 23 C 4.748957 5.608747 6.341470 6.640813 6.123953 24 C 4.808844 5.543849 5.971851 6.149607 5.719495 25 C 6.040078 6.588597 6.824389 7.025579 6.758647 26 C 7.157943 7.707477 8.052520 8.349298 8.087568 27 C 8.343412 8.780397 8.990981 9.289895 9.131277 28 C 8.570252 8.887576 8.871209 9.091566 9.042211 29 C 7.671671 7.947052 7.781905 7.900322 7.883212 30 C 6.365271 6.746514 6.681871 6.777286 6.653744 31 C 9.925042 10.165291 10.063366 10.287592 10.313603 32 H 5.546293 6.172357 6.862305 6.520838 5.704337 33 H 5.512615 6.112451 6.000180 4.918119 3.920414 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395631 4.394354 3.716516 2.709002 37 H 5.579955 6.385131 7.204801 7.609467 7.135628 38 H 7.262264 7.902828 8.427220 8.776961 8.434043 39 H 9.229286 9.676612 9.957999 10.307152 10.139905 40 H 8.128566 8.299022 7.946901 7.990154 8.070903 41 H 5.772314 6.112854 5.893309 5.864475 5.762508 42 H 4.309331 5.251269 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295025 7.319069 9.048440 9.453517 10.878659 33 H 5.002716 6.455981 8.792339 8.602993 9.779297 34 H 2.953042 3.062193 4.298920 4.661933 5.985707 35 H 4.925154 5.327573 6.757424 6.302661 6.966201 36 H 1.085130 2.130343 4.480323 3.914338 4.953604 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288210 4.840274 2.737387 2.738095 2.162764 39 H 8.220321 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485169 3.744689 4.035360 2.679222 2.147706 42 H 2.758858 4.154236 6.485828 6.219356 7.373309 43 H 3.083155 4.120395 6.095774 6.160567 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227523 13.597621 12.712113 11.339841 33 H 11.050666 12.175305 12.169581 11.034314 9.786186 34 H 6.959048 8.217526 8.618607 7.865040 6.539955 35 H 8.147997 8.965667 8.753289 7.673256 6.706196 36 H 6.255367 7.325714 7.328351 6.259476 4.971780 37 H 2.922499 4.252459 5.282272 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736374 9.784407 8.718193 7.450009 43 H 8.519364 9.748359 10.033725 9.152571 7.834482 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.458344 4.167036 0.000000 34 H 10.004916 5.503877 6.081086 0.000000 35 H 9.854971 7.875611 6.994351 4.191257 0.000000 36 H 8.646513 6.864667 4.863683 3.962578 5.180596 37 H 6.621873 9.745301 9.770695 5.004184 7.561233 38 H 4.582916 11.781664 11.257151 6.904005 8.592452 39 H 2.675719 14.045220 13.147575 9.022978 9.920012 40 H 2.676319 13.173726 11.220530 8.446007 7.759966 41 H 4.595836 10.704753 8.914421 6.102860 5.947839 42 H 11.093340 5.195741 2.573333 4.785474 6.273273 43 H 11.398822 4.810916 3.530607 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591557 2.279670 0.000000 39 H 8.314377 4.705800 2.453754 0.000000 40 H 6.591405 6.321142 4.956601 4.303257 0.000000 41 H 4.195573 4.776341 4.296312 4.955367 2.475281 42 H 2.491682 7.491126 8.824391 10.690389 8.998599 43 H 3.228091 6.971480 8.519724 10.598527 9.611488 41 42 43 41 H 0.000000 42 H 6.658531 0.000000 43 H 7.237169 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207679996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866186249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001313 -0.000000229 -0.000000139 2 9 -0.000000317 -0.000001671 0.000000013 3 9 -0.000001091 0.000001197 0.000000118 4 8 0.000001048 0.000000624 -0.000000064 5 1 0.000001197 0.000000738 -0.000000176 6 7 -0.000000031 0.000001987 -0.000000001 7 7 0.000000813 0.000001404 -0.000000092 8 7 0.000000295 0.000001784 0.000000043 9 7 0.000000078 -0.000000161 -0.000000051 10 7 -0.000000936 -0.000001966 0.000000097 11 6 0.000000714 0.000001678 -0.000000141 12 6 -0.000000274 0.000002081 -0.000000114 13 6 0.000000189 0.000001636 -0.000000033 14 6 0.000000472 0.000001107 -0.000000003 15 6 -0.000000427 0.000000086 -0.000000094 16 6 0.000000058 -0.000000463 0.000000042 17 6 -0.000000386 -0.000000881 0.000000130 18 6 -0.000001339 -0.000000985 0.000000173 19 6 -0.000001534 0.000000033 0.000000137 20 6 -0.000001103 0.000000263 0.000000109 21 6 -0.000000022 0.000000493 0.000000017 22 6 0.000000440 0.000000094 -0.000000014 23 6 0.000001162 -0.000000753 -0.000000114 24 6 0.000000558 -0.000000537 -0.000000052 25 6 0.000000188 -0.000000891 0.000000017 26 6 0.000000621 -0.000001217 -0.000000029 27 6 0.000000351 -0.000001521 -0.000000047 28 6 -0.000000381 -0.000001427 0.000000036 29 6 -0.000000832 -0.000001099 0.000000112 30 6 -0.000000529 -0.000000776 0.000000086 31 6 -0.000000703 -0.000001701 0.000000128 32 1 0.000001002 0.000001450 -0.000000102 33 1 -0.000000746 0.000002366 0.000000032 34 1 0.000000588 -0.000000567 -0.000000036 35 1 -0.000001625 -0.000001335 0.000000121 36 1 -0.000000432 0.000000922 -0.000000006 37 1 0.000001645 -0.000001064 -0.000000133 38 1 0.000001230 -0.000001274 -0.000000109 39 1 0.000000708 -0.000001769 -0.000000045 40 1 -0.000001422 -0.000001033 0.000000165 41 1 -0.000000894 -0.000000539 0.000000102 42 1 -0.000000308 0.000001901 -0.000000002 43 1 0.000000663 0.000002015 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000881 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 0.000000047 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 61 DE= 1.32D-11 DEPred=-3.74D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00088 0.00174 0.00293 0.00963 0.01080 Eigenvalues --- 0.01222 0.01474 0.01569 0.01591 0.01808 Eigenvalues --- 0.01848 0.01896 0.02009 0.02058 0.02098 Eigenvalues --- 0.02107 0.02151 0.02158 0.02189 0.02205 Eigenvalues --- 0.02211 0.02216 0.02235 0.02273 0.02383 Eigenvalues --- 0.02451 0.02495 0.02561 0.02597 0.02766 Eigenvalues --- 0.02802 0.03568 0.04866 0.05256 0.05614 Eigenvalues --- 0.05853 0.06190 0.06639 0.07243 0.07690 Eigenvalues --- 0.08233 0.08677 0.09059 0.09928 0.12348 Eigenvalues --- 0.13022 0.14817 0.15764 0.15894 0.15964 Eigenvalues --- 0.16000 0.16007 0.16017 0.16032 0.16107 Eigenvalues --- 0.16660 0.17667 0.18188 0.20134 0.21184 Eigenvalues --- 0.22004 0.22360 0.22833 0.22949 0.23886 Eigenvalues --- 0.24057 0.24247 0.24563 0.24781 0.25000 Eigenvalues --- 0.25017 0.25310 0.25977 0.27120 0.27604 Eigenvalues --- 0.28287 0.29993 0.30740 0.30853 0.31861 Eigenvalues --- 0.32403 0.33253 0.34378 0.34841 0.34995 Eigenvalues --- 0.35064 0.35215 0.35243 0.35364 0.35417 Eigenvalues --- 0.35446 0.35482 0.35676 0.35695 0.35774 Eigenvalues --- 0.35982 0.36008 0.36465 0.40284 0.40724 Eigenvalues --- 0.42161 0.42563 0.44039 0.45818 0.46565 Eigenvalues --- 0.46652 0.47832 0.48567 0.48933 0.49843 Eigenvalues --- 0.50781 0.51169 0.52278 0.52871 0.53649 Eigenvalues --- 0.55073 0.56696 0.57833 0.58411 0.63771 Eigenvalues --- 0.65661 0.67024 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.41327016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64378 0.35622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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-0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.079123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728663 5.240372 7.314408 2 9 0 -1.080627 8.017142 3.887049 3 9 0 3.943644 9.708287 4.068836 4 8 0 3.113784 5.632454 4.849634 5 1 0 3.281575 5.418360 3.910200 6 7 0 5.204471 7.488160 0.927146 7 7 0 4.347986 6.049857 2.433565 8 7 0 4.956661 7.084274 3.061638 9 7 0 2.067652 7.504419 8.474065 10 7 0 -0.542274 9.411731 15.372956 11 6 0 4.520716 6.341030 1.156767 12 6 0 5.456255 7.929041 2.149059 13 6 0 4.961090 7.153263 4.512932 14 6 0 3.563063 6.915931 5.054266 15 6 0 2.450686 8.030463 4.956296 16 6 0 1.092908 7.559649 4.618244 17 6 0 0.153888 8.435573 4.211396 18 6 0 0.396640 9.854083 4.352635 19 6 0 1.686412 10.264987 4.332938 20 6 0 2.694105 9.394447 4.473638 21 6 0 3.120437 7.537250 6.307383 22 6 0 2.339136 6.871189 7.369674 23 6 0 1.068087 5.464905 8.880172 24 6 0 1.346621 6.719931 9.346407 25 6 0 0.942621 7.281762 10.650060 26 6 0 0.409682 6.470463 11.659768 27 6 0 0.024048 7.013108 12.874842 28 6 0 0.173748 8.386762 13.098832 29 6 0 0.711705 9.207179 12.101225 30 6 0 1.091729 8.653230 10.888880 31 6 0 -0.222145 8.953572 14.356530 32 1 0 4.140499 5.702661 0.372647 33 1 0 5.982658 8.833411 2.414471 34 1 0 0.856268 6.508250 4.715168 35 1 0 -0.442547 10.492163 4.624869 36 1 0 3.766636 8.309331 6.712138 37 1 0 0.510259 4.672830 9.357726 38 1 0 0.302079 5.402366 11.507453 39 1 0 -0.386287 6.377709 13.651226 40 1 0 0.828307 10.270521 12.276895 41 1 0 1.508692 9.282381 10.111792 42 1 0 5.361612 8.118887 4.807336 43 1 0 5.603853 6.362610 4.907838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229661 0.000000 3 F 5.949970 5.304368 0.000000 4 O 2.854365 4.919999 4.232107 0.000000 5 H 3.745910 5.077698 4.343613 0.978021 0.000000 6 N 7.611236 6.967303 4.048317 4.816693 4.108554 7 N 5.598102 5.954215 4.027619 2.744972 1.927816 8 N 5.648539 6.164446 2.987657 2.949730 2.510227 9 N 2.566248 5.587062 5.270904 4.211312 5.162762 10 N 9.354014 11.582778 12.165300 11.763928 12.726492 11 C 6.850076 6.452817 4.489051 4.014823 3.157243 12 C 6.914095 6.764555 3.023120 4.249069 3.759571 13 C 4.685724 6.135175 2.785779 2.416355 2.488764 14 C 3.358685 4.913138 2.985493 1.375151 1.905476 15 C 3.723791 3.689666 2.414871 2.490286 2.933901 16 C 3.612829 2.338419 3.611812 2.802064 3.142723 17 C 4.724183 1.343247 4.000297 4.126234 4.356227 18 C 5.642049 2.402798 3.561325 5.045001 5.309825 19 C 5.842748 3.592788 2.339821 4.874908 5.119868 20 C 5.124294 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872089 3.225238 2.398609 3.203458 22 C 1.742210 5.013648 4.638869 2.912928 3.868703 23 C 1.714175 6.005178 7.030226 4.523073 5.440801 24 C 2.542454 6.113826 6.597541 4.952417 5.915275 25 C 3.988949 7.097367 7.629329 6.409298 7.373512 26 C 4.704784 8.064019 8.977452 7.375117 8.331296 27 C 6.080028 9.110917 10.008645 8.709572 9.670548 28 C 6.765877 9.304139 9.874177 9.180375 10.144010 29 C 6.299475 8.491250 8.672705 8.434110 9.383617 30 C 4.982984 7.358625 7.467232 7.048849 7.997610 31 C 8.196646 10.546275 11.124749 10.608455 11.571499 32 H 7.363335 6.705819 5.453953 4.593744 3.651419 33 H 7.417263 7.261183 2.767654 4.940302 4.603871 34 H 3.020702 2.591158 4.493314 2.425176 2.778119 35 H 6.287216 2.660310 4.490245 6.026174 6.334296 36 H 3.732904 5.618047 2.995906 3.325779 4.055102 37 H 2.445764 6.606334 8.069468 5.293592 6.157235 38 H 4.432044 8.174319 9.334612 7.230849 8.160631 39 H 6.776564 9.925170 11.030107 9.501259 10.452806 40 H 7.123154 8.894450 8.797367 9.049822 9.978155 41 H 4.920527 6.859506 6.528989 6.602166 7.518877 42 H 5.269684 6.508435 2.254375 3.352143 3.524805 43 H 4.697669 6.961448 3.828025 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149574 0.000000 10 N 15.665460 14.235332 13.682978 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804732 15.400100 12 C 1.323194 2.200122 1.340159 7.188090 14.596307 13 C 3.609606 2.432523 1.452940 4.917914 12.382561 14 C 4.478257 2.869541 2.437421 3.778571 11.382362 15 C 4.910344 3.726489 3.280992 3.577449 10.925773 16 C 5.525782 4.200932 4.192563 3.977503 11.034847 17 C 6.098548 5.142255 5.120017 4.764439 11.225771 18 C 6.359781 5.811033 5.489290 5.029850 11.069088 19 C 5.629115 5.334690 4.735786 4.991494 11.295002 20 C 4.744837 4.252470 3.528427 4.468564 11.369678 21 C 5.769970 4.327318 3.756563 2.409138 9.955589 22 C 7.077921 5.392146 5.045396 1.301677 8.877465 23 C 9.189878 7.256629 7.183224 2.307308 7.767041 24 C 9.292854 7.566015 7.256959 1.377057 6.865348 25 C 10.617957 8.979136 8.586947 2.459720 5.389566 26 C 11.798936 10.040417 9.745749 3.737196 4.831670 27 C 13.031113 11.342159 10.983383 4.876940 3.509229 28 C 13.200970 11.689025 11.194552 5.074827 2.595166 29 C 12.165526 10.800689 10.209824 4.230162 3.509776 30 C 10.840119 9.427253 8.869331 2.846668 4.832415 31 C 14.558295 13.094837 12.565385 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146047 33 H 2.151142 3.228109 2.128609 7.335678 14.520038 34 H 5.849462 4.196181 4.458608 4.072973 11.134387 35 H 7.388234 6.890943 6.573343 5.481243 10.802715 36 H 6.017294 4.873333 4.030270 2.576590 9.736106 37 H 10.051686 8.035445 8.076279 3.350257 7.729682 38 H 11.845965 9.956106 9.789062 4.091126 5.632944 39 H 13.942450 12.180179 11.882159 5.839032 3.491987 40 H 12.478347 11.273566 10.588505 4.863004 3.493080 41 H 10.061597 8.801476 8.150143 2.481075 5.648277 42 H 3.934258 3.308037 2.069268 4.967157 12.172085 43 H 4.155993 2.792319 2.085212 5.150381 12.513621 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644957 4.113917 2.695957 1.577708 0.000000 16 C 5.021626 5.027139 3.890896 2.589624 1.476315 17 C 5.725998 5.711822 4.984419 3.826514 2.448320 18 C 6.289922 5.844762 5.306066 4.376215 2.812313 19 C 5.789541 4.943450 4.520923 3.906189 2.442496 20 C 4.864308 3.896223 3.188051 2.689844 1.467196 21 C 5.469969 4.785520 2.599135 1.467057 1.586588 22 C 6.606101 6.171735 3.887825 2.619373 2.679693 23 C 8.505247 8.404515 6.089238 4.792488 4.887788 24 C 8.791396 8.375730 6.051004 4.834615 4.712699 25 C 10.188736 9.646703 7.336821 6.189786 5.937488 26 C 11.279645 10.865033 8.500518 7.333138 7.178847 27 C 12.569208 12.057787 9.711621 8.584607 8.344277 28 C 12.872220 12.166015 9.907464 8.852448 8.462404 29 C 11.937526 11.099099 8.936332 7.939754 7.447062 30 C 10.574414 9.795816 7.607533 6.570267 6.118019 31 C 14.267230 13.502453 11.269581 10.247531 9.816342 32 H 1.080243 3.137455 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061981 4.424977 34 H 5.110612 5.455588 4.160109 2.758248 2.217531 35 H 7.341227 6.891668 6.352958 5.386903 3.813215 36 H 5.941800 4.880689 2.756759 2.175211 2.211893 37 H 9.280215 9.329023 7.030966 5.733314 5.866136 38 H 11.216714 10.978577 8.584600 7.387051 7.378419 39 H 13.423544 12.993914 10.616231 9.476011 9.294183 40 H 12.358480 11.378642 9.331469 8.420127 7.825672 41 H 9.895266 8.989989 6.913713 5.949714 5.388302 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741732 4.075270 3.659974 2.644534 22 C 3.097972 4.146965 4.666205 4.600617 3.857442 23 C 4.748958 5.608751 6.341476 6.640817 6.123951 24 C 4.808848 5.543858 5.971862 6.149614 5.719495 25 C 6.040083 6.588608 6.824404 7.025587 6.758648 26 C 7.157946 7.707485 8.052531 8.349305 8.087567 27 C 8.343415 8.780408 8.990995 9.289903 9.131277 28 C 8.570259 8.887591 8.871227 9.091577 9.042212 29 C 7.671680 7.947071 7.781928 7.900335 7.883214 30 C 6.365280 6.746533 6.681893 6.777299 6.653746 31 C 9.925049 10.165307 10.063386 10.287604 10.313605 32 H 5.546288 6.172347 6.862295 6.520833 5.704338 33 H 5.512598 6.112428 6.000154 4.918095 3.920397 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395633 4.394358 3.716519 2.708999 37 H 5.579955 6.385135 7.204807 7.609471 7.135627 38 H 7.262264 7.902831 8.427227 8.776966 8.434041 39 H 9.229289 9.676620 9.958010 10.307158 10.139904 40 H 8.128577 8.299044 7.946927 7.990170 8.070906 41 H 5.772326 6.112875 5.893335 5.864491 5.762512 42 H 4.309331 5.251268 5.279072 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721047 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133340 4.137209 3.768405 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295024 7.319068 9.048438 9.453516 10.878658 33 H 5.002710 6.455974 8.792334 8.602986 9.779290 34 H 2.953041 3.062193 4.298918 4.661934 5.985710 35 H 4.925162 5.327585 6.757436 6.302680 6.966225 36 H 1.085130 2.130343 4.480324 3.914338 4.953603 37 H 4.931788 3.482804 1.080099 2.211391 2.943398 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954114 6.157830 5.889751 4.632829 3.404753 41 H 4.485168 3.744688 4.035361 2.679222 2.147706 42 H 2.758859 4.154237 6.485829 6.219356 7.373309 43 H 3.083157 4.120396 6.095776 6.160568 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227522 13.597621 12.712113 11.339841 33 H 11.050661 12.175299 12.169572 11.034303 9.786176 34 H 6.959048 8.217528 8.618611 7.865047 6.539962 35 H 8.148017 8.965690 8.753318 7.673290 6.706229 36 H 6.255367 7.325714 7.328349 6.259472 4.971777 37 H 2.922498 4.252459 5.282272 5.303554 4.304198 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736375 9.784406 8.718190 7.450006 43 H 8.519366 9.748360 10.033724 9.152568 7.834479 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.458335 4.167036 0.000000 34 H 10.004921 5.503874 6.081073 0.000000 35 H 9.855002 7.875597 6.994324 4.191257 0.000000 36 H 8.646511 6.864666 4.863677 3.962578 5.180604 37 H 6.621874 9.745299 9.770690 5.004182 7.561244 38 H 4.582916 11.781662 11.257147 6.904002 8.592466 39 H 2.675719 14.045218 13.147570 9.022978 9.920032 40 H 2.676320 13.173727 11.220518 8.446016 7.760006 41 H 4.595837 10.704753 8.914409 6.102869 5.947876 42 H 11.093338 5.195741 2.573333 4.785474 6.273276 43 H 11.398821 4.810914 3.530613 4.753724 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591559 2.279668 0.000000 39 H 8.314378 4.705799 2.453754 0.000000 40 H 6.591401 6.321143 4.956601 4.303257 0.000000 41 H 4.195567 4.776342 4.296312 4.955367 2.475281 42 H 2.491684 7.491127 8.824394 10.690390 8.998594 43 H 3.228094 6.971482 8.519729 10.598530 9.611483 41 42 43 41 H 0.000000 42 H 6.658526 0.000000 43 H 7.237164 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259073 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9208075855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866582091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2422 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1878 5. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001329 -0.000000267 -0.000000098 2 9 -0.000000241 -0.000001636 0.000000086 3 9 -0.000001246 0.000001117 0.000000025 4 8 0.000001061 0.000000591 -0.000000117 5 1 0.000001165 0.000000797 -0.000000111 6 7 0.000000075 0.000001977 -0.000000044 7 7 0.000000696 0.000001507 -0.000000084 8 7 0.000000250 0.000001735 -0.000000061 9 7 0.000000066 -0.000000108 0.000000018 10 7 -0.000000971 -0.000001915 0.000000194 11 6 0.000000685 0.000001649 -0.000000072 12 6 -0.000000196 0.000002060 -0.000000046 13 6 0.000000202 0.000001683 -0.000000028 14 6 0.000000378 0.000000979 -0.000000067 15 6 -0.000000215 0.000000147 0.000000118 16 6 -0.000000040 -0.000000459 -0.000000063 17 6 -0.000000526 -0.000001067 -0.000000003 18 6 -0.000001257 -0.000000692 0.000000113 19 6 -0.000001566 -0.000000294 0.000000178 20 6 -0.000000967 0.000000577 0.000000090 21 6 -0.000000008 0.000000612 -0.000000009 22 6 0.000000402 0.000000061 -0.000000076 23 6 0.000001199 -0.000000708 -0.000000092 24 6 0.000000493 -0.000000627 -0.000000043 25 6 0.000000213 -0.000000881 -0.000000019 26 6 0.000000656 -0.000001235 -0.000000011 27 6 0.000000384 -0.000001402 0.000000021 28 6 -0.000000420 -0.000001385 0.000000147 29 6 -0.000000912 -0.000001137 0.000000184 30 6 -0.000000565 -0.000000773 0.000000087 31 6 -0.000000615 -0.000001849 -0.000000181 32 1 0.000000992 0.000001449 -0.000000109 33 1 -0.000000708 0.000002342 0.000000032 34 1 0.000000587 -0.000000643 -0.000000060 35 1 -0.000001635 -0.000001359 0.000000248 36 1 -0.000000395 0.000000900 0.000000034 37 1 0.000001658 -0.000001048 -0.000000141 38 1 0.000001267 -0.000001285 -0.000000100 39 1 0.000000750 -0.000001774 -0.000000060 40 1 -0.000001458 -0.000001041 0.000000133 41 1 -0.000000922 -0.000000529 0.000000084 42 1 -0.000000304 0.000001898 0.000000004 43 1 0.000000662 0.000002032 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000882 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 0.000000048 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 62 DE= 1.14D-11 DEPred=-1.08D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00146 0.00246 0.00293 0.00905 0.01070 Eigenvalues --- 0.01186 0.01460 0.01550 0.01588 0.01808 Eigenvalues --- 0.01849 0.01896 0.01997 0.02053 0.02097 Eigenvalues --- 0.02104 0.02148 0.02152 0.02161 0.02190 Eigenvalues --- 0.02206 0.02212 0.02236 0.02275 0.02383 Eigenvalues --- 0.02454 0.02495 0.02565 0.02588 0.02755 Eigenvalues --- 0.02797 0.03568 0.04542 0.05237 0.05633 Eigenvalues --- 0.05801 0.06087 0.06636 0.07187 0.07628 Eigenvalues --- 0.08188 0.08361 0.09060 0.09845 0.12274 Eigenvalues --- 0.13042 0.14459 0.15727 0.15885 0.15961 Eigenvalues --- 0.15999 0.16004 0.16013 0.16031 0.16105 Eigenvalues --- 0.16653 0.17635 0.18185 0.20035 0.21147 Eigenvalues --- 0.21983 0.22259 0.22797 0.22969 0.23869 Eigenvalues --- 0.24053 0.24241 0.24489 0.24796 0.24993 Eigenvalues --- 0.25011 0.25293 0.25963 0.27071 0.27634 Eigenvalues --- 0.28373 0.29736 0.30669 0.30877 0.31836 Eigenvalues --- 0.32367 0.33242 0.34350 0.34836 0.34998 Eigenvalues --- 0.35047 0.35210 0.35243 0.35364 0.35408 Eigenvalues --- 0.35433 0.35477 0.35660 0.35684 0.35770 Eigenvalues --- 0.35981 0.36001 0.36405 0.40199 0.40488 Eigenvalues --- 0.42128 0.42561 0.43881 0.45803 0.46424 Eigenvalues --- 0.46646 0.47833 0.48573 0.48679 0.49823 Eigenvalues --- 0.50516 0.51200 0.52232 0.52704 0.53601 Eigenvalues --- 0.55048 0.56689 0.57793 0.58255 0.63740 Eigenvalues --- 0.65695 0.66248 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.46788440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46236915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99821 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53045 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 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0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000023 0.000004 NO Predicted change in Energy=-2.357705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728677 5.240368 7.314410 2 9 0 -1.080646 8.017152 3.887096 3 9 0 3.943626 9.708279 4.068786 4 8 0 3.113782 5.632454 4.849630 5 1 0 3.281559 5.418367 3.910192 6 7 0 5.204516 7.488142 0.927142 7 7 0 4.347961 6.049875 2.433555 8 7 0 4.956662 7.084273 3.061632 9 7 0 2.067652 7.504420 8.474061 10 7 0 -0.542291 9.411735 15.372944 11 6 0 4.520718 6.341038 1.156758 12 6 0 5.456300 7.929019 2.149057 13 6 0 4.961088 7.153264 4.512927 14 6 0 3.563060 6.915932 5.054259 15 6 0 2.450685 8.030461 4.956292 16 6 0 1.092901 7.559650 4.618251 17 6 0 0.153875 8.435578 4.211428 18 6 0 0.396631 9.854088 4.352680 19 6 0 1.686403 10.264984 4.332959 20 6 0 2.694100 9.394445 4.473630 21 6 0 3.120438 7.537251 6.307379 22 6 0 2.339139 6.871190 7.369671 23 6 0 1.068099 5.464901 8.880174 24 6 0 1.346625 6.719930 9.346405 25 6 0 0.942622 7.281763 10.650056 26 6 0 0.409690 6.470463 11.659768 27 6 0 0.024051 7.013109 12.874840 28 6 0 0.173739 8.386765 13.098824 29 6 0 0.711690 9.207183 12.101214 30 6 0 1.091718 8.653233 10.888871 31 6 0 -0.222158 8.953577 14.356520 32 1 0 4.140489 5.702679 0.372635 33 1 0 5.982732 8.833371 2.414473 34 1 0 0.856263 6.508250 4.715167 35 1 0 -0.442547 10.492166 4.624946 36 1 0 3.766638 8.309332 6.712132 37 1 0 0.510277 4.672824 9.357730 38 1 0 0.302096 5.402364 11.507456 39 1 0 -0.386278 6.377709 13.651226 40 1 0 0.828282 10.270527 12.276880 41 1 0 1.508676 9.282384 10.111781 42 1 0 5.361607 8.118889 4.807329 43 1 0 5.603850 6.362613 4.907836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229657 0.000000 3 F 5.949983 5.304359 0.000000 4 O 2.854363 4.920008 4.232105 0.000000 5 H 3.745908 5.077701 4.343597 0.978021 0.000000 6 N 7.611251 6.967384 4.048305 4.816706 4.108567 7 N 5.598098 5.954220 4.027578 2.744969 1.927816 8 N 5.648539 6.164474 2.987642 2.949733 2.510233 9 N 2.566248 5.587031 5.270932 4.211312 5.162760 10 N 9.354014 11.582720 12.165335 11.763927 12.726489 11 C 6.850083 6.452858 4.489014 4.014830 3.157251 12 C 6.914108 6.764629 3.023129 4.249082 3.759584 13 C 4.685719 6.135186 2.785783 2.416355 2.488770 14 C 3.358684 4.913141 2.985496 1.375152 1.905475 15 C 3.723792 3.689669 2.414874 2.490284 2.933891 16 C 3.612832 2.338419 3.611807 2.802067 3.142716 17 C 4.724178 1.343247 4.000291 4.126240 4.356227 18 C 5.642039 2.402800 3.561324 5.045004 5.309824 19 C 5.842739 3.592784 2.339822 4.874905 5.119859 20 C 5.124298 4.060747 1.350446 3.803957 4.058543 21 C 2.868237 4.872081 3.225259 2.398610 3.203457 22 C 1.742211 5.013631 4.638890 2.912928 3.868701 23 C 1.714175 6.005158 7.030246 4.523072 5.440799 24 C 2.542454 6.113795 6.597568 4.952417 5.915272 25 C 3.988948 7.097326 7.629359 6.409298 7.373509 26 C 4.704784 8.063980 8.977481 7.375117 8.331294 27 C 6.080027 9.110873 10.008676 8.709571 9.670546 28 C 6.765877 9.304087 9.874210 9.180375 10.144008 29 C 6.299475 8.491195 8.672740 8.434110 9.383614 30 C 4.982984 7.358574 7.467266 7.048850 7.997607 31 C 8.196645 10.546219 11.124783 10.608455 11.571496 32 H 7.363342 6.705853 5.453908 4.593750 3.651424 33 H 7.417280 7.261277 2.767701 4.940318 4.603886 34 H 3.020711 2.591159 4.493306 2.425178 2.778109 35 H 6.287194 2.660316 4.490246 6.026173 6.334293 36 H 3.732902 5.618039 2.995940 3.325780 4.055102 37 H 2.445765 6.606316 8.069487 5.293590 6.157233 38 H 4.432044 8.174288 9.334637 7.230848 8.160630 39 H 6.776564 9.925128 11.030137 9.501259 10.452804 40 H 7.123154 8.894390 8.797403 9.049822 9.978151 41 H 4.920526 6.859453 6.529024 6.602166 7.518873 42 H 5.269679 6.508441 2.254390 3.352144 3.524809 43 H 4.697659 6.961458 3.828032 2.595566 2.698136 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172892 6.618401 6.149576 0.000000 10 N 15.665478 14.235325 13.682981 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400103 12 C 1.323195 2.200122 1.340159 7.188108 14.596326 13 C 3.609606 2.432525 1.452940 4.917913 12.382562 14 C 4.478269 2.869532 2.437422 3.778572 11.382364 15 C 4.910372 3.726470 3.280996 3.577447 10.925770 16 C 5.525828 4.200921 4.192577 3.977494 11.034831 17 C 6.098618 5.142253 5.120041 4.764413 11.225728 18 C 6.359856 5.811031 5.489314 5.029814 11.069032 19 C 5.629170 5.334676 4.735798 4.991471 11.294971 20 C 4.744866 4.252448 3.528430 4.468566 11.369678 21 C 5.769986 4.327310 3.756565 2.409139 9.955589 22 C 7.077937 5.392140 5.045397 1.301677 8.877465 23 C 9.189895 7.256624 7.183225 2.307308 7.767041 24 C 9.292871 7.566008 7.256961 1.377057 6.865348 25 C 10.617975 8.979130 8.586949 2.459720 5.389566 26 C 11.798952 10.040412 9.745750 3.737196 4.831670 27 C 13.031130 11.342153 10.983385 4.876940 3.509228 28 C 13.200988 11.689018 11.194555 5.074827 2.595166 29 C 12.165545 10.800681 10.209828 4.230163 3.509776 30 C 10.840137 9.427245 8.869334 2.846669 4.832414 31 C 14.558313 13.094830 12.565388 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146046 33 H 2.151142 3.228109 2.128609 7.335705 14.520069 34 H 5.849498 4.196166 4.458616 4.072972 11.134379 35 H 7.388317 6.890943 6.573366 5.481187 10.802627 36 H 6.017305 4.873326 4.030270 2.576592 9.736109 37 H 10.051702 8.035440 8.076279 3.350258 7.729682 38 H 11.845980 9.956103 9.789063 4.091126 5.632943 39 H 13.942466 12.180174 11.882161 5.839032 3.491987 40 H 12.478367 11.273557 10.588509 4.863005 3.493080 41 H 10.061617 8.801466 8.150147 2.481076 5.648277 42 H 3.934256 3.308036 2.069267 4.967156 12.172086 43 H 4.155985 2.792335 2.085213 5.150377 12.513620 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536712 0.000000 14 C 4.054396 3.612603 1.517843 0.000000 15 C 4.644959 4.113950 2.695954 1.577704 0.000000 16 C 5.021641 5.027187 3.890901 2.589625 1.476317 17 C 5.726030 5.711890 4.984428 3.826516 2.448321 18 C 6.289955 5.844835 5.306071 4.376214 2.812313 19 C 5.789555 4.943510 4.520923 3.906182 2.442491 20 C 4.864305 3.896263 3.188051 2.689842 1.467198 21 C 5.469972 4.785538 2.599133 1.467058 1.586587 22 C 6.606106 6.171751 3.887823 2.619374 2.679692 23 C 8.505254 8.404530 6.089234 4.792488 4.887789 24 C 8.791401 8.375747 6.051002 4.834616 4.712698 25 C 10.188740 9.646720 7.336820 6.189788 5.937486 26 C 11.279650 10.865048 8.500516 7.333139 7.178846 27 C 12.569213 12.057804 9.711620 8.584609 8.344276 28 C 12.872224 12.166034 9.907465 8.852450 8.462402 29 C 11.937529 11.099120 8.936335 7.939756 7.447059 30 C 10.574417 9.795836 7.607535 6.570269 6.118016 31 C 14.267233 13.502472 11.269582 10.247533 9.816339 32 H 1.080243 3.137455 4.463137 4.870627 5.411461 33 H 3.151358 1.079550 2.875765 4.062001 4.425028 34 H 5.110622 5.455625 4.160111 2.758249 2.217532 35 H 7.341266 6.891745 6.352958 5.386895 3.813210 36 H 5.941801 4.880702 2.756757 2.175213 2.211894 37 H 9.280222 9.329037 7.030962 5.733314 5.866137 38 H 11.216720 10.978590 8.584596 7.387051 7.378419 39 H 13.423549 12.993928 10.616229 9.476012 9.294182 40 H 12.358482 11.378665 9.331473 8.420129 7.825668 41 H 9.895269 8.990011 6.913716 5.949716 5.388298 42 H 4.146627 2.666726 1.086057 2.177809 2.916072 43 H 3.904385 3.175887 1.092807 2.119535 3.567424 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784325 2.389589 1.353786 0.000000 20 C 2.439514 2.727805 2.346117 1.339059 0.000000 21 C 2.639045 3.741723 4.075255 3.659961 2.644535 22 C 3.097967 4.146949 4.666183 4.600600 3.857444 23 C 4.748955 5.608735 6.341454 6.640802 6.123955 24 C 4.808840 5.543833 5.971827 6.149593 5.719498 25 C 6.040072 6.588576 6.824361 7.025562 6.758649 26 C 7.157937 7.707456 8.052492 8.349282 8.087569 27 C 8.343404 8.780374 8.990950 9.289878 9.131279 28 C 8.570244 8.887552 8.871175 9.091548 9.042213 29 C 7.671663 7.947028 7.781872 7.900304 7.883214 30 C 6.365264 6.746492 6.681841 6.777269 6.653746 31 C 9.925033 10.165265 10.063331 10.287573 10.313605 32 H 5.546295 6.172370 6.862319 6.520837 5.704326 33 H 5.512663 6.112517 6.000253 4.918186 3.920463 34 H 1.082050 2.112272 3.396659 3.866299 3.430176 35 H 3.310180 2.180887 1.088803 2.160855 3.326626 36 H 3.477819 4.395624 4.394341 3.716506 2.709004 37 H 5.579953 6.385120 7.204786 7.609458 7.135631 38 H 7.262258 7.902808 8.427195 8.776946 8.434045 39 H 9.229279 9.676589 9.957968 10.307134 10.139906 40 H 8.128559 8.298998 7.946867 7.990136 8.070905 41 H 5.772309 6.112833 5.893279 5.864458 5.762511 42 H 4.309333 5.251272 5.279073 4.282274 2.975565 43 H 4.676047 5.872342 6.293944 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705393 4.229604 32 H 6.295025 7.319070 9.048444 9.453518 10.878659 33 H 5.002736 6.455998 8.792354 8.603011 9.779316 34 H 2.953044 3.062196 4.298923 4.661934 5.985707 35 H 4.925136 5.327548 6.757396 6.302624 6.966156 36 H 1.085130 2.130343 4.480323 3.914339 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954115 6.157831 5.889750 4.632829 3.404753 41 H 4.485169 3.744689 4.035361 2.679222 2.147706 42 H 2.758857 4.154234 6.485825 6.219355 7.373308 43 H 3.083153 4.120391 6.095768 6.160563 7.452850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227524 13.597621 12.712111 11.339840 33 H 11.050683 12.175323 12.169602 11.034337 9.786209 34 H 6.959047 8.217525 8.618606 7.865039 6.539955 35 H 8.147952 8.965618 8.753235 7.673203 6.706147 36 H 6.255368 7.325715 7.328352 6.259477 4.971781 37 H 2.922499 4.252459 5.282272 5.303554 4.304198 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736374 9.784407 8.718192 7.450008 43 H 8.519361 9.748356 10.033722 9.152568 7.834478 31 32 33 34 35 31 C 0.000000 32 H 15.005001 0.000000 33 H 13.458365 4.167036 0.000000 34 H 10.004914 5.503877 6.081124 0.000000 35 H 9.854916 7.875629 6.994426 4.191257 0.000000 36 H 8.646514 6.864665 4.863699 3.962581 5.180574 37 H 6.621873 9.745305 9.770709 5.004187 7.561208 38 H 4.582916 11.781667 11.257166 6.904005 8.592411 39 H 2.675719 14.045222 13.147592 9.022977 9.919963 40 H 2.676319 13.173723 11.220555 8.446006 7.759911 41 H 4.595836 10.704750 8.914446 6.102861 5.947790 42 H 11.093340 5.195739 2.573333 4.785475 6.273269 43 H 11.398820 4.810924 3.530589 4.753726 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591558 2.279669 0.000000 39 H 8.314379 4.705799 2.453754 0.000000 40 H 6.591406 6.321142 4.956601 4.303256 0.000000 41 H 4.195573 4.776341 4.296312 4.955367 2.475281 42 H 2.491680 7.491123 8.824390 10.690388 8.998598 43 H 3.228087 6.971473 8.519722 10.598525 9.611485 41 42 43 41 H 0.000000 42 H 6.658529 0.000000 43 H 7.237165 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206715108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8865221412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -0.000011 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2346. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1988 744. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001242 -0.000000266 -0.000000185 2 9 -0.000000233 -0.000001638 0.000000033 3 9 -0.000001115 0.000001183 0.000000176 4 8 0.000001039 0.000000674 -0.000000137 5 1 0.000001230 0.000000743 -0.000000121 6 7 0.000000007 0.000002090 -0.000000054 7 7 0.000000919 0.000001335 -0.000000026 8 7 0.000000332 0.000001725 0.000000052 9 7 0.000000054 -0.000000114 0.000000001 10 7 -0.000000971 -0.000001924 0.000000129 11 6 0.000000680 0.000001732 -0.000000010 12 6 -0.000000416 0.000002062 -0.000000213 13 6 0.000000242 0.000001679 -0.000000182 14 6 0.000000403 0.000000859 0.000000011 15 6 -0.000000372 0.000000346 -0.000000284 16 6 0.000000068 -0.000000483 0.000000117 17 6 -0.000000567 -0.000000907 0.000000136 18 6 -0.000001388 -0.000001094 0.000000137 19 6 -0.000001328 0.000000195 0.000000113 20 6 -0.000001171 0.000000115 0.000000179 21 6 0.000000073 0.000000501 0.000000064 22 6 0.000000425 0.000000039 0.000000046 23 6 0.000001228 -0.000000762 -0.000000144 24 6 0.000000544 -0.000000517 -0.000000045 25 6 0.000000175 -0.000000877 -0.000000014 26 6 0.000000658 -0.000001258 -0.000000040 27 6 0.000000331 -0.000001536 -0.000000008 28 6 -0.000000418 -0.000001396 0.000000078 29 6 -0.000000818 -0.000001064 0.000000069 30 6 -0.000000549 -0.000000773 0.000000067 31 6 -0.000000646 -0.000001772 0.000000104 32 1 0.000001008 0.000001448 -0.000000092 33 1 -0.000000759 0.000002379 0.000000043 34 1 0.000000598 -0.000000577 -0.000000023 35 1 -0.000001658 -0.000001322 0.000000089 36 1 -0.000000440 0.000000912 0.000000005 37 1 0.000001648 -0.000001036 -0.000000137 38 1 0.000001248 -0.000001260 -0.000000105 39 1 0.000000719 -0.000001767 -0.000000051 40 1 -0.000001429 -0.000001034 0.000000160 41 1 -0.000000899 -0.000000548 0.000000104 42 1 -0.000000328 0.000001894 0.000000005 43 1 0.000000635 0.000002012 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000884 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 0.000000064 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 63 DE= 2.27D-11 DEPred=-2.36D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00122 0.00167 0.00300 0.00963 0.01076 Eigenvalues --- 0.01206 0.01474 0.01560 0.01588 0.01808 Eigenvalues --- 0.01849 0.01896 0.02008 0.02055 0.02098 Eigenvalues --- 0.02106 0.02151 0.02158 0.02188 0.02204 Eigenvalues --- 0.02209 0.02213 0.02235 0.02270 0.02379 Eigenvalues --- 0.02452 0.02499 0.02568 0.02595 0.02772 Eigenvalues --- 0.02796 0.03564 0.04803 0.05271 0.05590 Eigenvalues --- 0.05838 0.06112 0.06637 0.07252 0.07697 Eigenvalues --- 0.08265 0.08575 0.09045 0.09867 0.12299 Eigenvalues --- 0.13000 0.14579 0.15755 0.15887 0.15964 Eigenvalues --- 0.16000 0.16006 0.16015 0.16031 0.16102 Eigenvalues --- 0.16670 0.17682 0.18181 0.20012 0.21198 Eigenvalues --- 0.22000 0.22365 0.22795 0.22946 0.23882 Eigenvalues --- 0.24069 0.24250 0.24540 0.24755 0.24998 Eigenvalues --- 0.25015 0.25262 0.25973 0.27058 0.27525 Eigenvalues --- 0.28310 0.29899 0.30679 0.30792 0.31873 Eigenvalues --- 0.32392 0.33245 0.34374 0.34841 0.34994 Eigenvalues --- 0.35064 0.35215 0.35246 0.35363 0.35416 Eigenvalues --- 0.35442 0.35479 0.35656 0.35691 0.35771 Eigenvalues --- 0.35982 0.36008 0.36448 0.40354 0.40767 Eigenvalues --- 0.42143 0.42562 0.43954 0.45818 0.46547 Eigenvalues --- 0.46651 0.47832 0.48534 0.48864 0.49847 Eigenvalues --- 0.50695 0.51110 0.52179 0.52758 0.53640 Eigenvalues --- 0.54839 0.56703 0.57787 0.58314 0.63729 Eigenvalues --- 0.65730 0.66701 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.16372902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38351 0.61649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53045 0.00000 0.00000 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-0.00000 -3.14140 D108 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.133766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728661 5.240375 7.314405 2 9 0 -1.080640 8.017138 3.887066 3 9 0 3.943627 9.708285 4.068805 4 8 0 3.113786 5.632455 4.849634 5 1 0 3.281572 5.418363 3.910199 6 7 0 5.204501 7.488149 0.927146 7 7 0 4.347982 6.049865 2.433564 8 7 0 4.956665 7.084276 3.061638 9 7 0 2.067649 7.504421 8.474063 10 7 0 -0.542269 9.411730 15.372957 11 6 0 4.520727 6.341030 1.156767 12 6 0 5.456281 7.929032 2.149060 13 6 0 4.961089 7.153270 4.512932 14 6 0 3.563060 6.915935 5.054263 15 6 0 2.450682 8.030461 4.956289 16 6 0 1.092902 7.559645 4.618242 17 6 0 0.153877 8.435568 4.211407 18 6 0 0.396627 9.854080 4.352653 19 6 0 1.686398 10.264982 4.332945 20 6 0 2.694096 9.394446 4.473629 21 6 0 3.120432 7.537254 6.307379 22 6 0 2.339133 6.871193 7.369671 23 6 0 1.068086 5.464907 8.880170 24 6 0 1.346619 6.719933 9.346405 25 6 0 0.942621 7.281764 10.650058 26 6 0 0.409675 6.470465 11.659764 27 6 0 0.024042 7.013109 12.874838 28 6 0 0.173750 8.386762 13.098832 29 6 0 0.711716 9.207178 12.101228 30 6 0 1.091738 8.653230 10.888882 31 6 0 -0.222141 8.953572 14.356531 32 1 0 4.140508 5.702664 0.372646 33 1 0 5.982695 8.833395 2.414473 34 1 0 0.856266 6.508245 4.715160 35 1 0 -0.442557 10.492156 4.624904 36 1 0 3.766628 8.309338 6.712133 37 1 0 0.510260 4.672831 9.357724 38 1 0 0.302064 5.402369 11.507445 39 1 0 -0.386299 6.377711 13.651220 40 1 0 0.828324 10.270519 12.276901 41 1 0 1.508707 9.282380 10.111797 42 1 0 5.361605 8.118896 4.807334 43 1 0 5.603853 6.362621 4.907844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229650 0.000000 3 F 5.949976 5.304363 0.000000 4 O 2.854364 4.920006 4.232106 0.000000 5 H 3.745909 5.077702 4.343605 0.978021 0.000000 6 N 7.611243 6.967349 4.048312 4.816700 4.108560 7 N 5.598100 5.954222 4.027599 2.744971 1.927816 8 N 5.648540 6.164464 2.987650 2.949732 2.510230 9 N 2.566248 5.587051 5.270920 4.211312 5.162761 10 N 9.354014 11.582764 12.165322 11.763927 12.726491 11 C 6.850079 6.452843 4.489033 4.014826 3.157247 12 C 6.914102 6.764596 3.023125 4.249076 3.759578 13 C 4.685723 6.135182 2.785782 2.416355 2.488767 14 C 3.358685 4.913140 2.985495 1.375151 1.905476 15 C 3.723789 3.689668 2.414873 2.490284 2.933895 16 C 3.612825 2.338419 3.611809 2.802066 3.142720 17 C 4.724172 1.343247 4.000293 4.126238 4.356229 18 C 5.642035 2.402799 3.561325 5.045003 5.309826 19 C 5.842737 3.592786 2.339821 4.874906 5.119864 20 C 5.124293 4.060747 1.350447 3.803958 4.058548 21 C 2.868237 4.872085 3.225250 2.398609 3.203458 22 C 1.742211 5.013638 4.638880 2.912928 3.868702 23 C 1.714175 6.005164 7.030237 4.523072 5.440800 24 C 2.542454 6.113813 6.597557 4.952417 5.915274 25 C 3.988949 7.097353 7.629347 6.409298 7.373511 26 C 4.704784 8.063998 8.977469 7.375117 8.331295 27 C 6.080028 9.110897 10.008663 8.709571 9.670547 28 C 6.765877 9.304125 9.874197 9.180375 10.144009 29 C 6.299475 8.491242 8.672726 8.434110 9.383616 30 C 4.982985 7.358618 7.467253 7.048849 7.997609 31 C 8.196645 10.546261 11.124770 10.608455 11.571498 32 H 7.363337 6.705842 5.453930 4.593747 3.651421 33 H 7.417272 7.261233 2.767679 4.940310 4.603879 34 H 3.020702 2.591159 4.493309 2.425177 2.778113 35 H 6.287194 2.660313 4.490246 6.026174 6.334296 36 H 3.732904 5.618041 2.995925 3.325780 4.055102 37 H 2.445764 6.606319 8.069478 5.293591 6.157234 38 H 4.432044 8.174293 9.334627 7.230849 8.160630 39 H 6.776564 9.925146 11.030125 9.501259 10.452805 40 H 7.123154 8.894447 8.797389 9.049822 9.978154 41 H 4.920527 6.859506 6.529011 6.602166 7.518876 42 H 5.269684 6.508438 2.254383 3.352144 3.524807 43 H 4.697668 6.961455 3.828029 2.595566 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618404 6.149575 0.000000 10 N 15.665470 14.235328 13.682978 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400103 12 C 1.323194 2.200122 1.340159 7.188100 14.596316 13 C 3.609606 2.432524 1.452940 4.917911 12.382557 14 C 4.478264 2.869536 2.437422 3.778572 11.382362 15 C 4.910358 3.726480 3.280994 3.577451 10.925777 16 C 5.525807 4.200928 4.192571 3.977504 11.034849 17 C 6.098588 5.142258 5.120032 4.764430 11.225761 18 C 6.359825 5.811037 5.489306 5.029833 11.069069 19 C 5.629149 5.334687 4.735795 4.991483 11.294993 20 C 4.744854 4.252461 3.528431 4.468567 11.369683 21 C 5.769979 4.327314 3.756564 2.409138 9.955588 22 C 7.077930 5.392143 5.045397 1.301677 8.877465 23 C 9.189887 7.256626 7.183225 2.307308 7.767041 24 C 9.292864 7.566012 7.256960 1.377057 6.865348 25 C 10.617967 8.979133 8.586948 2.459720 5.389566 26 C 11.798946 10.040415 9.745750 3.737196 4.831670 27 C 13.031123 11.342156 10.983385 4.876940 3.509228 28 C 13.200980 11.689022 11.194552 5.074827 2.595166 29 C 12.165537 10.800685 10.209824 4.230162 3.509776 30 C 10.840130 9.427249 8.869330 2.846667 4.832414 31 C 14.558306 13.094833 12.565385 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146049 33 H 2.151142 3.228109 2.128609 7.335692 14.520052 34 H 5.849479 4.196173 4.458611 4.072980 11.134395 35 H 7.388283 6.890948 6.573358 5.481214 10.802680 36 H 6.017301 4.873330 4.030271 2.576589 9.736104 37 H 10.051695 8.035442 8.076280 3.350258 7.729683 38 H 11.845974 9.956105 9.789064 4.091128 5.632943 39 H 13.942459 12.180177 11.882161 5.839032 3.491987 40 H 12.478359 11.273562 10.588504 4.863003 3.493080 41 H 10.061608 8.801471 8.150142 2.481073 5.648277 42 H 3.934257 3.308036 2.069268 4.967154 12.172080 43 H 4.155989 2.792327 2.085213 5.150375 12.513611 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612596 1.517844 0.000000 15 C 4.644958 4.113934 2.695955 1.577705 0.000000 16 C 5.021635 5.027164 3.890899 2.589625 1.476316 17 C 5.726019 5.711860 4.984425 3.826516 2.448320 18 C 6.289945 5.844804 5.306069 4.376214 2.812313 19 C 5.789553 4.943484 4.520923 3.906185 2.442493 20 C 4.864309 3.896245 3.188051 2.689842 1.467197 21 C 5.469971 4.785530 2.599134 1.467058 1.586588 22 C 6.606104 6.171743 3.887824 2.619373 2.679693 23 C 8.505250 8.404523 6.089237 4.792489 4.887788 24 C 8.791399 8.375739 6.051002 4.834616 4.712701 25 C 10.188739 9.646712 7.336819 6.189787 5.937491 26 C 11.279648 10.865042 8.500517 7.333139 7.178848 27 C 12.569211 12.057797 9.711619 8.584608 8.344279 28 C 12.872224 12.166024 9.907461 8.852449 8.462408 29 C 11.937530 11.099109 8.936328 7.939754 7.447068 30 C 10.574417 9.795825 7.607528 6.570267 6.118024 31 C 14.267233 13.502462 11.269578 10.247531 9.816346 32 H 1.080243 3.137454 4.463136 4.870627 5.411464 33 H 3.151358 1.079550 2.875766 4.061991 4.425003 34 H 5.110616 5.455606 4.160110 2.758249 2.217531 35 H 7.341254 6.891712 6.352958 5.386898 3.813212 36 H 5.941801 4.880697 2.756758 2.175212 2.211894 37 H 9.280218 9.329031 7.030965 5.733314 5.866135 38 H 11.216718 10.978586 8.584601 7.387053 7.378419 39 H 13.423547 12.993923 10.616231 9.476012 9.294184 40 H 12.358483 11.378651 9.331463 8.420126 7.825679 41 H 9.895270 8.989998 6.913706 5.949713 5.388309 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904383 3.175895 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639046 3.741726 4.075260 3.659965 2.644534 22 C 3.097970 4.146956 4.666191 4.600606 3.857442 23 C 4.748955 5.608739 6.341459 6.640805 6.123952 24 C 4.808847 5.543847 5.971844 6.149602 5.719497 25 C 6.040084 6.588597 6.824385 7.025576 6.758651 26 C 7.157943 7.707469 8.052508 8.349291 8.087569 27 C 8.343414 8.780392 8.990972 9.289890 9.131279 28 C 8.570261 8.887581 8.871208 9.091567 9.042217 29 C 7.671685 7.947065 7.781914 7.900328 7.883221 30 C 6.365285 6.746528 6.681879 6.777291 6.653752 31 C 9.925051 10.165296 10.063367 10.287594 10.313609 32 H 5.546293 6.172364 6.862314 6.520841 5.704334 33 H 5.512632 6.112475 6.000208 4.918144 3.920432 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395627 4.394346 3.716509 2.709000 37 H 5.579952 6.385122 7.204789 7.609459 7.135627 38 H 7.262258 7.902812 8.427201 8.776950 8.434042 39 H 9.229285 9.676603 9.957985 10.307143 10.139906 40 H 8.128585 8.299043 7.946917 7.990166 8.070914 41 H 5.772335 6.112876 5.893327 5.864488 5.762520 42 H 4.309332 5.251270 5.279072 4.282275 2.975566 43 H 4.676046 5.872339 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295025 7.319069 9.048440 9.453518 10.878660 33 H 5.002724 6.455987 8.792345 8.602999 9.779303 34 H 2.953044 3.062197 4.298922 4.661940 5.985717 35 H 4.925145 5.327562 6.757408 6.302649 6.966191 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288213 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954113 6.157830 5.889751 4.632829 3.404753 41 H 4.485166 3.744687 4.035362 2.679222 2.147706 42 H 2.758858 4.154236 6.485828 6.219354 7.373306 43 H 3.083154 4.120393 6.095773 6.160562 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597623 12.712116 11.339844 33 H 11.050674 12.175312 12.169586 11.034318 9.786191 34 H 6.959051 8.217532 8.618620 7.865059 6.539974 35 H 8.147978 8.965650 8.753283 7.673261 6.706201 36 H 6.255368 7.325714 7.328347 6.259469 4.971773 37 H 2.922498 4.252458 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736374 9.784402 8.718184 7.450000 43 H 8.519363 9.748355 10.033715 9.152557 7.834468 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458349 4.167036 0.000000 34 H 10.004930 5.503874 6.081098 0.000000 35 H 9.854967 7.875621 6.994380 4.191257 0.000000 36 H 8.646509 6.864666 4.863689 3.962581 5.180584 37 H 6.621874 9.745301 9.770700 5.004185 7.561216 38 H 4.582916 11.781663 11.257160 6.904002 8.592425 39 H 2.675719 14.045220 13.147583 9.022981 9.919990 40 H 2.676319 13.173730 11.220532 8.446030 7.759981 41 H 4.595836 10.704756 8.914424 6.102884 5.947855 42 H 11.093334 5.195740 2.573333 4.785475 6.273271 43 H 11.398812 4.810919 3.530601 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591562 2.279665 0.000000 39 H 8.314380 4.705798 2.453753 0.000000 40 H 6.591396 6.321145 4.956601 4.303256 0.000000 41 H 4.195561 4.776344 4.296313 4.955367 2.475281 42 H 2.491683 7.491126 8.824396 10.690390 8.998586 43 H 3.228090 6.971479 8.519729 10.598527 9.611470 41 42 43 41 H 0.000000 42 H 6.658517 0.000000 43 H 7.237150 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259071 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205687461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864193785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3420 2682. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001309 -0.000000287 -0.000000105 2 9 -0.000000213 -0.000001643 0.000000067 3 9 -0.000001143 0.000001116 0.000000057 4 8 0.000001068 0.000000668 -0.000000123 5 1 0.000001194 0.000000783 -0.000000114 6 7 0.000000087 0.000001964 0.000000076 7 7 0.000000673 0.000001440 -0.000000162 8 7 0.000000316 0.000001830 -0.000000074 9 7 -0.000000000 -0.000000110 0.000000040 10 7 -0.000000931 -0.000001996 0.000000012 11 6 0.000000600 0.000001596 -0.000000100 12 6 -0.000000191 0.000002135 -0.000000062 13 6 0.000000156 0.000001677 0.000000033 14 6 0.000000340 0.000000848 -0.000000072 15 6 -0.000000079 0.000000258 0.000000112 16 6 -0.000000067 -0.000000503 -0.000000014 17 6 -0.000000609 -0.000000951 0.000000006 18 6 -0.000001090 -0.000000710 0.000000150 19 6 -0.000001628 -0.000000378 0.000000160 20 6 -0.000001194 0.000000628 0.000000059 21 6 0.000000061 0.000000557 -0.000000055 22 6 0.000000425 0.000000061 -0.000000077 23 6 0.000001242 -0.000000675 -0.000000074 24 6 0.000000466 -0.000000615 -0.000000018 25 6 0.000000210 -0.000000869 -0.000000011 26 6 0.000000708 -0.000001210 -0.000000098 27 6 0.000000377 -0.000001674 -0.000000040 28 6 -0.000000362 -0.000001509 -0.000000080 29 6 -0.000000813 -0.000000980 -0.000000056 30 6 -0.000000570 -0.000000871 0.000000032 31 6 -0.000000803 -0.000001545 0.000000485 32 1 0.000000981 0.000001451 -0.000000112 33 1 -0.000000706 0.000002327 0.000000038 34 1 0.000000578 -0.000000663 -0.000000051 35 1 -0.000001634 -0.000001356 0.000000207 36 1 -0.000000406 0.000000907 0.000000026 37 1 0.000001664 -0.000001043 -0.000000142 38 1 0.000001284 -0.000001270 -0.000000078 39 1 0.000000740 -0.000001777 -0.000000005 40 1 -0.000001482 -0.000000995 0.000000165 41 1 -0.000000942 -0.000000530 0.000000102 42 1 -0.000000305 0.000001902 -0.000000010 43 1 0.000000690 0.000002013 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000061 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 64 DE= -3.82D-11 DEPred=-3.13D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00140 0.00229 0.00368 0.00921 0.01070 Eigenvalues --- 0.01189 0.01456 0.01548 0.01590 0.01809 Eigenvalues --- 0.01852 0.01896 0.02004 0.02058 0.02098 Eigenvalues --- 0.02105 0.02152 0.02158 0.02173 0.02191 Eigenvalues --- 0.02206 0.02212 0.02236 0.02271 0.02377 Eigenvalues --- 0.02453 0.02501 0.02577 0.02591 0.02753 Eigenvalues --- 0.02800 0.03569 0.04665 0.05259 0.05598 Eigenvalues --- 0.05796 0.06069 0.06609 0.07198 0.07627 Eigenvalues --- 0.08182 0.08362 0.09078 0.09954 0.12273 Eigenvalues --- 0.13066 0.14497 0.15729 0.15883 0.15963 Eigenvalues --- 0.16000 0.16005 0.16013 0.16031 0.16100 Eigenvalues --- 0.16647 0.17660 0.18191 0.20039 0.21188 Eigenvalues --- 0.21990 0.22247 0.22808 0.22965 0.23879 Eigenvalues --- 0.24067 0.24246 0.24506 0.24770 0.24994 Eigenvalues --- 0.25010 0.25292 0.25968 0.27054 0.27533 Eigenvalues --- 0.28399 0.29794 0.30657 0.30818 0.31893 Eigenvalues --- 0.32352 0.33241 0.34348 0.34829 0.34996 Eigenvalues --- 0.35042 0.35211 0.35239 0.35364 0.35413 Eigenvalues --- 0.35435 0.35481 0.35675 0.35684 0.35770 Eigenvalues --- 0.35982 0.36005 0.36448 0.40095 0.40470 Eigenvalues --- 0.42138 0.42561 0.43847 0.45813 0.46446 Eigenvalues --- 0.46648 0.47836 0.48582 0.48716 0.49838 Eigenvalues --- 0.50547 0.51190 0.52105 0.52711 0.53595 Eigenvalues --- 0.54897 0.56716 0.57800 0.58279 0.63697 Eigenvalues --- 0.65645 0.66328 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.42868325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39566650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99821 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53045 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89031 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 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 0.000041 0.000004 NO Predicted change in Energy=-3.028801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728701 5.240356 7.314419 2 9 0 -1.080643 8.017176 3.887125 3 9 0 3.943641 9.708273 4.068793 4 8 0 3.113776 5.632450 4.849624 5 1 0 3.281545 5.418368 3.910184 6 7 0 5.204508 7.488144 0.927134 7 7 0 4.347937 6.049882 2.433543 8 7 0 4.956655 7.084268 3.061623 9 7 0 2.067658 7.504416 8.474061 10 7 0 -0.542330 9.411746 15.372924 11 6 0 4.520693 6.341048 1.156747 12 6 0 5.456302 7.929011 2.149051 13 6 0 4.961089 7.153251 4.512918 14 6 0 3.563063 6.915925 5.054257 15 6 0 2.450694 8.030461 4.956302 16 6 0 1.092905 7.559660 4.618269 17 6 0 0.153882 8.435593 4.211451 18 6 0 0.396648 9.854102 4.352702 19 6 0 1.686422 10.264990 4.332975 20 6 0 2.694115 9.394446 4.473641 21 6 0 3.120452 7.537242 6.307381 22 6 0 2.339153 6.871182 7.369675 23 6 0 1.068120 5.464892 8.880182 24 6 0 1.346636 6.719925 9.346407 25 6 0 0.942623 7.281761 10.650053 26 6 0 0.409717 6.470458 11.659776 27 6 0 0.024068 7.013107 12.874843 28 6 0 0.173721 8.386770 13.098812 29 6 0 0.711647 9.207191 12.101192 30 6 0 1.091686 8.653237 10.888853 31 6 0 -0.222187 8.953585 14.356504 32 1 0 4.140452 5.702699 0.372622 33 1 0 5.982748 8.833355 2.414469 34 1 0 0.856261 6.508261 4.715185 35 1 0 -0.442525 10.492185 4.624972 36 1 0 3.766659 8.309317 6.712135 37 1 0 0.510300 4.672813 9.357740 38 1 0 0.302151 5.402354 11.507476 39 1 0 -0.386242 6.377705 13.651238 40 1 0 0.828212 10.270540 12.276845 41 1 0 1.508625 9.282391 10.111755 42 1 0 5.361616 8.118872 4.807323 43 1 0 5.603849 6.362594 4.907820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229674 0.000000 3 F 5.949986 5.304361 0.000000 4 O 2.854362 4.920007 4.232104 0.000000 5 H 3.745908 5.077698 4.343594 0.978021 0.000000 6 N 7.611254 6.967391 4.048306 4.816709 4.108569 7 N 5.598096 5.954210 4.027570 2.744968 1.927815 8 N 5.648537 6.164474 2.987639 2.949733 2.510234 9 N 2.566248 5.587012 5.270928 4.211313 5.162760 10 N 9.354014 11.582667 12.165329 11.763929 12.726488 11 C 6.850085 6.452855 4.489009 4.014831 3.157252 12 C 6.914109 6.764638 3.023132 4.249084 3.759586 13 C 4.685713 6.135186 2.785782 2.416355 2.488770 14 C 3.358683 4.913141 2.985495 1.375151 1.905475 15 C 3.723799 3.689669 2.414873 2.490284 2.933890 16 C 3.612843 2.338419 3.611808 2.802067 3.142715 17 C 4.724194 1.343247 4.000292 4.126239 4.356224 18 C 5.642056 2.402800 3.561325 5.045004 5.309820 19 C 5.842752 3.592784 2.339822 4.874904 5.119855 20 C 5.124306 4.060747 1.350446 3.803957 4.058541 21 C 2.868237 4.872081 3.225258 2.398611 3.203457 22 C 1.742211 5.013628 4.638889 2.912929 3.868701 23 C 1.714175 6.005160 7.030246 4.523072 5.440799 24 C 2.542454 6.113779 6.597565 4.952417 5.915272 25 C 3.988948 7.097298 7.629355 6.409299 7.373509 26 C 4.704784 8.063970 8.977476 7.375117 8.331294 27 C 6.080027 9.110852 10.008671 8.709572 9.670546 28 C 6.765876 9.304042 9.874204 9.180376 10.144006 29 C 6.299474 8.491133 8.672733 8.434111 9.383612 30 C 4.982983 7.358518 7.467259 7.048850 7.997605 31 C 8.196645 10.546170 11.124777 10.608456 11.571495 32 H 7.363345 6.705845 5.453901 4.593751 3.651425 33 H 7.417282 7.261291 2.767712 4.940321 4.603889 34 H 3.020720 2.591159 4.493308 2.425179 2.778110 35 H 6.287214 2.660316 4.490246 6.026173 6.334290 36 H 3.732900 5.618039 2.995939 3.325781 4.055102 37 H 2.445765 6.606322 8.069488 5.293590 6.157233 38 H 4.432044 8.174299 9.334634 7.230849 8.160631 39 H 6.776564 9.925118 11.030133 9.501260 10.452805 40 H 7.123153 8.894312 8.797395 9.049823 9.978148 41 H 4.920525 6.859380 6.529017 6.602166 7.518870 42 H 5.269673 6.508441 2.254389 3.352144 3.524809 43 H 4.697649 6.961457 3.828031 2.595565 2.698136 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172893 6.618398 6.149578 0.000000 10 N 15.665479 14.235323 13.682986 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400099 12 C 1.323195 2.200122 1.340159 7.188111 14.596332 13 C 3.609605 2.432526 1.452940 4.917917 12.382574 14 C 4.478272 2.869530 2.437422 3.778573 11.382366 15 C 4.910376 3.726464 3.280995 3.577439 10.925756 16 C 5.525836 4.200915 4.192577 3.977478 11.034800 17 C 6.098624 5.142243 5.120040 4.764396 11.225687 18 C 6.359858 5.811019 5.489310 5.029801 11.068995 19 C 5.629170 5.334664 4.735794 4.991463 11.294947 20 C 4.744867 4.252438 3.528428 4.468559 11.369663 21 C 5.769988 4.327307 3.756564 2.409139 9.955591 22 C 7.077940 5.392137 5.045397 1.301677 8.877466 23 C 9.189897 7.256622 7.183224 2.307308 7.767040 24 C 9.292873 7.566006 7.256961 1.377057 6.865348 25 C 10.617976 8.979128 8.586951 2.459720 5.389566 26 C 11.798953 10.040410 9.745750 3.737194 4.831670 27 C 13.031130 11.342151 10.983386 4.876939 3.509228 28 C 13.200988 11.689016 11.194558 5.074827 2.595166 29 C 12.165545 10.800678 10.209833 4.230164 3.509776 30 C 10.840138 9.427242 8.869339 2.846671 4.832415 31 C 14.558314 13.094828 12.565392 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554295 16.146037 33 H 2.151142 3.228109 2.128609 7.335711 14.520080 34 H 5.849509 4.196165 4.458619 4.072954 11.134346 35 H 7.388318 6.890931 6.573363 5.481174 10.802582 36 H 6.017305 4.873323 4.030269 2.576597 9.736118 37 H 10.051705 8.035439 8.076279 3.350258 7.729679 38 H 11.845980 9.956101 9.789059 4.091123 5.632944 39 H 13.942467 12.180173 11.882160 5.839030 3.491986 40 H 12.478367 11.273554 10.588517 4.863007 3.493081 41 H 10.061616 8.801463 8.150154 2.481079 5.648278 42 H 3.934255 3.308035 2.069267 4.967160 12.172100 43 H 4.155983 2.792338 2.085214 5.150386 12.513642 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481021 2.536712 0.000000 14 C 4.054395 3.612606 1.517843 0.000000 15 C 4.644958 4.113956 2.695954 1.577704 0.000000 16 C 5.021641 5.027195 3.890901 2.589625 1.476317 17 C 5.726026 5.711898 4.984428 3.826516 2.448321 18 C 6.289947 5.844840 5.306071 4.376214 2.812313 19 C 5.789546 4.943513 4.520923 3.906183 2.442492 20 C 4.864299 3.896267 3.188051 2.689842 1.467198 21 C 5.469972 4.785540 2.599133 1.467058 1.586587 22 C 6.606106 6.171754 3.887823 2.619373 2.679690 23 C 8.505254 8.404532 6.089233 4.792488 4.887790 24 C 8.791400 8.375750 6.051004 4.834616 4.712692 25 C 10.188738 9.646724 7.336826 6.189788 5.937477 26 C 11.279649 10.865049 8.500516 7.333138 7.178841 27 C 12.569211 12.057806 9.711622 8.584608 8.344269 28 C 12.872220 12.166038 9.907474 8.852451 8.462389 29 C 11.937524 11.099127 8.936348 7.939758 7.447042 30 C 10.574412 9.795842 7.607548 6.570271 6.117999 31 C 14.267229 13.502478 11.269593 10.247535 9.816325 32 H 1.080243 3.137455 4.463137 4.870626 5.411458 33 H 3.151358 1.079550 2.875765 4.062006 4.425038 34 H 5.110627 5.455636 4.160113 2.758249 2.217532 35 H 7.341257 6.891749 6.352958 5.386896 3.813211 36 H 5.941799 4.880703 2.756756 2.175213 2.211894 37 H 9.280223 9.329039 7.030959 5.733313 5.866139 38 H 11.216721 10.978588 8.584590 7.387048 7.378419 39 H 13.423549 12.993929 10.616229 9.476011 9.294177 40 H 12.358475 11.378673 9.331491 8.420132 7.825647 41 H 9.895262 8.990020 6.913734 5.949719 5.388276 42 H 4.146627 2.666726 1.086057 2.177809 2.916072 43 H 3.904387 3.175884 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784325 2.389590 1.353786 0.000000 20 C 2.439514 2.727805 2.346117 1.339059 0.000000 21 C 2.639043 3.741723 4.075257 3.659963 2.644536 22 C 3.097963 4.146947 4.666183 4.600602 3.857444 23 C 4.748955 5.608738 6.341460 6.640808 6.123958 24 C 4.808827 5.543820 5.971820 6.149589 5.719494 25 C 6.040053 6.588554 6.824344 7.025551 6.758641 26 C 7.157928 7.707447 8.052487 8.349279 8.087566 27 C 8.343390 8.780358 8.990938 9.289870 9.131272 28 C 8.570217 8.887517 8.871144 9.091528 9.042200 29 C 7.671627 7.946979 7.781826 7.900274 7.883196 30 C 6.365229 6.746446 6.681798 6.777241 6.653730 31 C 9.925004 10.165227 10.063297 10.287551 10.313591 32 H 5.546292 6.172362 6.862306 6.520825 5.704317 33 H 5.512676 6.112531 6.000266 4.918197 3.920474 34 H 1.082050 2.112272 3.396659 3.866299 3.430177 35 H 3.310180 2.180887 1.088803 2.160855 3.326626 36 H 3.477818 4.395625 4.394344 3.716510 2.709005 37 H 5.579955 6.385126 7.204795 7.609466 7.135635 38 H 7.262261 7.902816 8.427205 8.776953 8.434046 39 H 9.229271 9.676581 9.957963 10.307131 10.139902 40 H 8.128513 8.298936 7.946806 7.990096 8.070882 41 H 5.772263 6.112772 5.893220 5.864419 5.762489 42 H 4.309333 5.251273 5.279073 4.282275 2.975566 43 H 4.676047 5.872341 6.293944 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279689 5.973829 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270205 2.794400 29 C 6.493020 5.522044 4.950432 3.765441 2.422072 30 C 5.133344 4.137210 3.768403 2.486330 1.400068 31 C 8.829928 7.727395 6.620119 5.705393 4.229604 32 H 6.295023 7.319069 9.048444 9.453516 10.878655 33 H 5.002741 6.456003 8.792358 8.603016 9.779323 34 H 2.953041 3.062188 4.298918 4.661918 5.985684 35 H 4.925139 5.327550 6.757406 6.302617 6.966137 36 H 1.085130 2.130344 4.480323 3.914341 4.953610 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288207 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954120 6.157832 5.889748 4.632829 3.404753 41 H 4.485174 3.744691 4.035358 2.679222 2.147706 42 H 2.758856 4.154234 6.485823 6.219357 7.373313 43 H 3.083153 4.120392 6.095766 6.160568 7.452861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227521 13.597613 12.712101 11.339830 33 H 11.050686 12.175328 12.169611 11.034349 9.786221 34 H 6.959035 8.217507 8.618576 7.865000 6.539917 35 H 8.147949 8.965605 8.753199 7.673147 6.706097 36 H 6.255367 7.325717 7.328359 6.259490 4.971794 37 H 2.922501 4.252459 5.282270 5.303550 4.304194 38 H 1.084256 2.131090 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736376 9.784417 8.718209 7.450024 43 H 8.519363 9.748363 10.033739 9.152594 7.834502 31 32 33 34 35 31 C 0.000000 32 H 15.004993 0.000000 33 H 13.458376 4.167037 0.000000 34 H 10.004883 5.503880 6.081137 0.000000 35 H 9.854875 7.875616 6.994439 4.191257 0.000000 36 H 8.646523 6.864663 4.863702 3.962578 5.180578 37 H 6.621871 9.745307 9.770711 5.004185 7.561220 38 H 4.582917 11.781669 11.257163 6.904005 8.592426 39 H 2.675719 14.045221 13.147594 9.022965 9.919960 40 H 2.676320 13.173710 11.220571 8.445960 7.759837 41 H 4.595837 10.704738 8.914461 6.102814 5.947720 42 H 11.093352 5.195739 2.573333 4.785476 6.273270 43 H 11.398840 4.810926 3.530584 4.753727 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591551 2.279676 0.000000 39 H 8.314377 4.705802 2.453754 0.000000 40 H 6.591424 6.321138 4.956601 4.303257 0.000000 41 H 4.195594 4.776337 4.296312 4.955367 2.475281 42 H 2.491679 7.491120 8.824381 10.690387 8.998622 43 H 3.228087 6.971470 8.519714 10.598527 9.611518 41 42 43 41 H 0.000000 42 H 6.658552 0.000000 43 H 7.237196 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259081 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211297669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8869803854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 0.000003 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2142 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000257 -0.000000160 2 9 -0.000000307 -0.000001631 0.000000051 3 9 -0.000001139 0.000001185 0.000000124 4 8 0.000001005 0.000000638 -0.000000139 5 1 0.000001191 0.000000750 -0.000000108 6 7 -0.000000028 0.000002137 -0.000000177 7 7 0.000000937 0.000001365 0.000000056 8 7 0.000000343 0.000001639 0.000000049 9 7 0.000000130 -0.000000128 -0.000000009 10 7 -0.000000957 -0.000001906 0.000000172 11 6 0.000000770 0.000001779 0.000000013 12 6 -0.000000452 0.000002002 -0.000000213 13 6 0.000000248 0.000001714 -0.000000208 14 6 0.000000466 0.000001000 0.000000045 15 6 -0.000000565 0.000000192 -0.000000258 16 6 0.000000084 -0.000000437 0.000000053 17 6 -0.000000363 -0.000001027 0.000000113 18 6 -0.000001550 -0.000001018 0.000000082 19 6 -0.000001376 0.000000302 0.000000125 20 6 -0.000000947 -0.000000026 0.000000270 21 6 0.000000010 0.000000569 0.000000052 22 6 0.000000393 0.000000078 0.000000043 23 6 0.000001120 -0.000000798 -0.000000144 24 6 0.000000600 -0.000000510 -0.000000073 25 6 0.000000167 -0.000000916 0.000000000 26 6 0.000000627 -0.000001276 0.000000005 27 6 0.000000321 -0.000001542 -0.000000011 28 6 -0.000000396 -0.000001343 0.000000087 29 6 -0.000000823 -0.000001075 0.000000118 30 6 -0.000000545 -0.000000703 0.000000102 31 6 -0.000000640 -0.000001844 -0.000000051 32 1 0.000001018 0.000001445 -0.000000077 33 1 -0.000000748 0.000002368 0.000000045 34 1 0.000000621 -0.000000523 -0.000000041 35 1 -0.000001642 -0.000001343 0.000000137 36 1 -0.000000431 0.000000886 0.000000016 37 1 0.000001644 -0.000001039 -0.000000142 38 1 0.000001219 -0.000001241 -0.000000108 39 1 0.000000709 -0.000001761 -0.000000068 40 1 -0.000001404 -0.000001055 0.000000162 41 1 -0.000000885 -0.000000550 0.000000119 42 1 -0.000000318 0.000001862 0.000000021 43 1 0.000000594 0.000002038 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000885 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 0.000000086 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 65 DE= 6.18D-11 DEPred=-3.03D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00096 0.00156 0.00324 0.00961 0.01079 Eigenvalues --- 0.01214 0.01474 0.01570 0.01587 0.01809 Eigenvalues --- 0.01851 0.01896 0.02011 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02158 0.02189 0.02205 Eigenvalues --- 0.02212 0.02226 0.02236 0.02269 0.02380 Eigenvalues --- 0.02452 0.02510 0.02587 0.02603 0.02786 Eigenvalues --- 0.02812 0.03573 0.04929 0.05263 0.05611 Eigenvalues --- 0.05860 0.06153 0.06653 0.07265 0.07701 Eigenvalues --- 0.08266 0.08617 0.09046 0.09807 0.12305 Eigenvalues --- 0.13019 0.14643 0.15756 0.15886 0.15966 Eigenvalues --- 0.16000 0.16006 0.16016 0.16032 0.16102 Eigenvalues --- 0.16684 0.17686 0.18179 0.19977 0.21197 Eigenvalues --- 0.22006 0.22371 0.22802 0.22947 0.23886 Eigenvalues --- 0.24067 0.24259 0.24549 0.24778 0.25001 Eigenvalues --- 0.25021 0.25294 0.25980 0.27125 0.27512 Eigenvalues --- 0.28408 0.29950 0.30693 0.30919 0.31903 Eigenvalues --- 0.32401 0.33246 0.34388 0.34838 0.34993 Eigenvalues --- 0.35061 0.35215 0.35246 0.35364 0.35419 Eigenvalues --- 0.35447 0.35485 0.35648 0.35686 0.35776 Eigenvalues --- 0.35983 0.36012 0.36491 0.40330 0.40783 Eigenvalues --- 0.42180 0.42565 0.43903 0.45816 0.46548 Eigenvalues --- 0.46652 0.47830 0.48565 0.48925 0.49864 Eigenvalues --- 0.50778 0.51075 0.52265 0.52769 0.53627 Eigenvalues --- 0.54914 0.56692 0.57762 0.58362 0.63644 Eigenvalues --- 0.65596 0.66975 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.60496284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39977 0.60023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53045 0.00000 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-3.13198 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00900 0.00000 -0.00000 0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D94 -0.00641 0.00000 0.00000 -0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.770990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728678 5.240367 7.314411 2 9 0 -1.080641 8.017153 3.887090 3 9 0 3.943633 9.708280 4.068802 4 8 0 3.113782 5.632453 4.849630 5 1 0 3.281562 5.418365 3.910193 6 7 0 5.204502 7.488148 0.927141 7 7 0 4.347963 6.049872 2.433555 8 7 0 4.956661 7.084273 3.061632 9 7 0 2.067654 7.504419 8.474062 10 7 0 -0.542295 9.411737 15.372942 11 6 0 4.520712 6.341038 1.156759 12 6 0 5.456288 7.929024 2.149056 13 6 0 4.961089 7.153262 4.512926 14 6 0 3.563062 6.915931 5.054260 15 6 0 2.450687 8.030461 4.956295 16 6 0 1.092904 7.559651 4.618253 17 6 0 0.153880 8.435578 4.211425 18 6 0 0.396636 9.854089 4.352673 19 6 0 1.686408 10.264986 4.332958 20 6 0 2.694104 9.394446 4.473635 21 6 0 3.120441 7.537249 6.307380 22 6 0 2.339142 6.871188 7.369673 23 6 0 1.068100 5.464901 8.880175 24 6 0 1.346627 6.719929 9.346405 25 6 0 0.942622 7.281762 10.650056 26 6 0 0.409692 6.470462 11.659769 27 6 0 0.024052 7.013108 12.874840 28 6 0 0.173738 8.386765 13.098823 29 6 0 0.711688 9.207183 12.101213 30 6 0 1.091717 8.653233 10.888870 31 6 0 -0.222161 8.953578 14.356519 32 1 0 4.140484 5.702679 0.372636 33 1 0 5.982715 8.833379 2.414471 34 1 0 0.856265 6.508251 4.715170 35 1 0 -0.442544 10.492167 4.624932 36 1 0 3.766641 8.309329 6.712134 37 1 0 0.510276 4.672824 9.357731 38 1 0 0.302100 5.402363 11.507458 39 1 0 -0.386277 6.377709 13.651227 40 1 0 0.828278 10.270528 12.276878 41 1 0 1.508674 9.282384 10.111780 42 1 0 5.361610 8.118886 4.807329 43 1 0 5.603851 6.362610 4.907834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229660 0.000000 3 F 5.949980 5.304362 0.000000 4 O 2.854364 4.920006 4.232105 0.000000 5 H 3.745909 5.077701 4.343601 0.978021 0.000000 6 N 7.611247 6.967364 4.048310 4.816703 4.108564 7 N 5.598098 5.954217 4.027588 2.744970 1.927815 8 N 5.648539 6.164467 2.987646 2.949732 2.510232 9 N 2.566248 5.587035 5.270922 4.211312 5.162761 10 N 9.354014 11.582724 12.165323 11.763928 12.726490 11 C 6.850081 6.452846 4.489024 4.014828 3.157249 12 C 6.914105 6.764612 3.023128 4.249079 3.759581 13 C 4.685719 6.135183 2.785782 2.416355 2.488768 14 C 3.358684 4.913140 2.985495 1.375151 1.905476 15 C 3.723793 3.689668 2.414873 2.490284 2.933893 16 C 3.612832 2.338419 3.611809 2.802067 3.142719 17 C 4.724181 1.343247 4.000293 4.126238 4.356227 18 C 5.642044 2.402799 3.561325 5.045003 5.309824 19 C 5.842743 3.592785 2.339821 4.874906 5.119861 20 C 5.124298 4.060747 1.350447 3.803957 4.058546 21 C 2.868237 4.872083 3.225253 2.398610 3.203457 22 C 1.742211 5.013634 4.638883 2.912928 3.868702 23 C 1.714175 6.005163 7.030240 4.523072 5.440800 24 C 2.542454 6.113799 6.597559 4.952417 5.915273 25 C 3.988948 7.097331 7.629349 6.409298 7.373510 26 C 4.704784 8.063986 8.977471 7.375117 8.331295 27 C 6.080028 9.110878 10.008665 8.709572 9.670547 28 C 6.765877 9.304091 9.874198 9.180375 10.144008 29 C 6.299475 8.491197 8.672727 8.434110 9.383614 30 C 4.982984 7.358577 7.467254 7.048850 7.997608 31 C 8.196645 10.546223 11.124771 10.608456 11.571497 32 H 7.363340 6.705842 5.453919 4.593748 3.651422 33 H 7.417276 7.261255 2.767692 4.940314 4.603883 34 H 3.020710 2.591159 4.493309 2.425178 2.778112 35 H 6.287202 2.660314 4.490246 6.026173 6.334294 36 H 3.732903 5.618040 2.995930 3.325780 4.055102 37 H 2.445765 6.606320 8.069481 5.293591 6.157234 38 H 4.432044 8.174295 9.334629 7.230849 8.160631 39 H 6.776564 9.925134 11.030127 9.501260 10.452805 40 H 7.123154 8.894392 8.797390 9.049822 9.978152 41 H 4.920526 6.859455 6.529012 6.602166 7.518873 42 H 5.269680 6.508439 2.254386 3.352144 3.524808 43 H 4.697660 6.961456 3.828030 2.595565 2.698132 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172888 6.618402 6.149576 0.000000 10 N 15.665473 14.235326 13.682981 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400101 12 C 1.323194 2.200122 1.340159 7.188104 14.596322 13 C 3.609606 2.432525 1.452940 4.917914 12.382564 14 C 4.478267 2.869534 2.437422 3.778572 11.382364 15 C 4.910364 3.726473 3.280994 3.577446 10.925769 16 C 5.525817 4.200922 4.192573 3.977493 11.034829 17 C 6.098601 5.142252 5.120035 4.764416 11.225730 18 C 6.359837 5.811029 5.489307 5.029821 11.069038 19 C 5.629156 5.334678 4.735795 4.991475 11.294973 20 C 4.744859 4.252452 3.528429 4.468563 11.369674 21 C 5.769982 4.327311 3.756564 2.409139 9.955589 22 C 7.077934 5.392141 5.045397 1.301677 8.877466 23 C 9.189891 7.256624 7.183225 2.307308 7.767041 24 C 9.292867 7.566009 7.256960 1.377057 6.865348 25 C 10.617970 8.979131 8.586949 2.459720 5.389566 26 C 11.798948 10.040413 9.745750 3.737195 4.831670 27 C 13.031126 11.342154 10.983385 4.876940 3.509229 28 C 13.200983 11.689019 11.194554 5.074827 2.595166 29 C 12.165539 10.800682 10.209827 4.230163 3.509776 30 C 10.840132 9.427246 8.869334 2.846669 4.832415 31 C 14.558308 13.094831 12.565388 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146043 33 H 2.151142 3.228109 2.128609 7.335699 14.520064 34 H 5.849490 4.196169 4.458614 4.072970 11.134375 35 H 7.388296 6.890941 6.573360 5.481198 10.802639 36 H 6.017302 4.873327 4.030270 2.576592 9.736110 37 H 10.051699 8.035441 8.076279 3.350258 7.729682 38 H 11.845976 9.956103 9.789062 4.091126 5.632944 39 H 13.942462 12.180175 11.882161 5.839031 3.491987 40 H 12.478361 11.273558 10.588509 4.863005 3.493080 41 H 10.061611 8.801467 8.150147 2.481076 5.648278 42 H 3.934257 3.308036 2.069267 4.967157 12.172089 43 H 4.155987 2.792331 2.085213 5.150379 12.513625 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612600 1.517843 0.000000 15 C 4.644957 4.113942 2.695955 1.577705 0.000000 16 C 5.021636 5.027176 3.890900 2.589625 1.476316 17 C 5.726021 5.711874 4.984426 3.826516 2.448321 18 C 6.289944 5.844817 5.306070 4.376214 2.812313 19 C 5.789550 4.943495 4.520923 3.906184 2.442493 20 C 4.864305 3.896254 3.188051 2.689842 1.467197 21 C 5.469971 4.785534 2.599134 1.467058 1.586588 22 C 6.606104 6.171747 3.887824 2.619373 2.679692 23 C 8.505252 8.404526 6.089235 4.792488 4.887789 24 C 8.791399 8.375743 6.051003 4.834616 4.712697 25 C 10.188738 9.646717 7.336822 6.189787 5.937485 26 C 11.279648 10.865045 8.500517 7.333139 7.178845 27 C 12.569211 12.057800 9.711621 8.584608 8.344275 28 C 12.872222 12.166030 9.907466 8.852449 8.462400 29 C 11.937527 11.099116 8.936336 7.939756 7.447057 30 C 10.574414 9.795832 7.607536 6.570269 6.118014 31 C 14.267231 13.502469 11.269584 10.247533 9.816337 32 H 1.080243 3.137454 4.463136 4.870626 5.411461 33 H 3.151358 1.079550 2.875766 4.061997 4.425016 34 H 5.110619 5.455617 4.160111 2.758249 2.217531 35 H 7.341254 6.891726 6.352958 5.386897 3.813211 36 H 5.941800 4.880699 2.756757 2.175212 2.211894 37 H 9.280220 9.329034 7.030963 5.733314 5.866137 38 H 11.216719 10.978587 8.584597 7.387051 7.378419 39 H 13.423547 12.993925 10.616230 9.476011 9.294181 40 H 12.358479 11.378660 9.331474 8.420129 7.825666 41 H 9.895266 8.990007 6.913717 5.949715 5.388295 42 H 4.146627 2.666727 1.086057 2.177809 2.916073 43 H 3.904384 3.175891 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339059 0.000000 21 C 2.639045 3.741725 4.075259 3.659964 2.644535 22 C 3.097967 4.146953 4.666188 4.600604 3.857443 23 C 4.748955 5.608739 6.341460 6.640806 6.123954 24 C 4.808839 5.543836 5.971834 6.149596 5.719495 25 C 6.040071 6.588579 6.824368 7.025566 6.758646 26 C 7.157937 7.707460 8.052499 8.349286 8.087567 27 C 8.343404 8.780378 8.990958 9.289881 9.131276 28 C 8.570243 8.887554 8.871182 9.091550 9.042209 29 C 7.671661 7.947030 7.781878 7.900305 7.883210 30 C 6.365262 6.746494 6.681846 6.777270 6.653742 31 C 9.925032 10.165268 10.063338 10.287575 10.313601 32 H 5.546291 6.172362 6.862310 6.520834 5.704327 33 H 5.512649 6.112497 6.000230 4.918165 3.920449 34 H 1.082050 2.112272 3.396659 3.866300 3.430177 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395626 4.394345 3.716509 2.709002 37 H 5.579953 6.385124 7.204792 7.609462 7.135630 38 H 7.262259 7.902814 8.427203 8.776951 8.434043 39 H 9.229279 9.676594 9.957976 10.307138 10.139904 40 H 8.128556 8.298999 7.946871 7.990137 8.070900 41 H 5.772306 6.112834 5.893283 5.864459 5.762506 42 H 4.309332 5.251271 5.279072 4.282275 2.975566 43 H 4.676047 5.872340 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794401 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705394 4.229604 32 H 6.295023 7.319069 9.048441 9.453516 10.878657 33 H 5.002730 6.455993 8.792350 8.603006 9.779311 34 H 2.953043 3.062194 4.298921 4.661931 5.985704 35 H 4.925143 5.327557 6.757407 6.302636 6.966169 36 H 1.085130 2.130343 4.480323 3.914339 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485169 3.744689 4.035361 2.679222 2.147706 42 H 2.758857 4.154235 6.485826 6.219355 7.373309 43 H 3.083154 4.120392 6.095770 6.160565 7.452853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227522 13.597618 12.712109 11.339838 33 H 11.050678 12.175318 12.169596 11.034330 9.786202 34 H 6.959045 8.217522 8.618602 7.865035 6.539951 35 H 8.147966 8.965632 8.753248 7.673214 6.706159 36 H 6.255368 7.325715 7.328352 6.259477 4.971781 37 H 2.922499 4.252458 5.282272 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736375 9.784408 8.718194 7.450010 43 H 8.519363 9.748359 10.033726 9.152572 7.834482 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458360 4.167036 0.000000 34 H 10.004910 5.503875 6.081113 0.000000 35 H 9.854929 7.875618 6.994402 4.191257 0.000000 36 H 8.646515 6.864664 4.863694 3.962580 5.180582 37 H 6.621873 9.745303 9.770705 5.004185 7.561218 38 H 4.582916 11.781665 11.257161 6.904003 8.592425 39 H 2.675719 14.045220 13.147588 9.022974 9.919977 40 H 2.676320 13.173721 11.220548 8.446001 7.759922 41 H 4.595837 10.704748 8.914438 6.102856 5.947800 42 H 11.093342 5.195740 2.573333 4.785475 6.273271 43 H 11.398824 4.810922 3.530594 4.753726 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591557 2.279669 0.000000 39 H 8.314379 4.705800 2.453754 0.000000 40 H 6.591407 6.321142 4.956601 4.303257 0.000000 41 H 4.195574 4.776341 4.296312 4.955367 2.475281 42 H 2.491681 7.491124 8.824390 10.690389 8.998601 43 H 3.228089 6.971475 8.519723 10.598528 9.611490 41 42 43 41 H 0.000000 42 H 6.658531 0.000000 43 H 7.237169 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259075 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9208245263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866751522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2869 571. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001340 -0.000000276 -0.000000080 2 9 -0.000000155 -0.000001616 0.000000094 3 9 -0.000001209 0.000001104 0.000000080 4 8 0.000001044 0.000000590 -0.000000116 5 1 0.000001173 0.000000801 -0.000000113 6 7 0.000000042 0.000002016 0.000000003 7 7 0.000000730 0.000001472 -0.000000113 8 7 0.000000301 0.000001762 -0.000000070 9 7 0.000000003 -0.000000061 0.000000031 10 7 -0.000001013 -0.000001881 0.000000250 11 6 0.000000627 0.000001619 -0.000000065 12 6 -0.000000207 0.000002072 -0.000000046 13 6 0.000000225 0.000001680 -0.000000048 14 6 0.000000411 0.000000867 -0.000000068 15 6 -0.000000119 0.000000320 0.000000054 16 6 -0.000000061 -0.000000519 -0.000000014 17 6 -0.000000730 -0.000000996 -0.000000009 18 6 -0.000001121 -0.000000741 0.000000136 19 6 -0.000001433 -0.000000376 0.000000183 20 6 -0.000001193 0.000000674 0.000000020 21 6 0.000000019 0.000000568 0.000000022 22 6 0.000000410 0.000000015 -0.000000100 23 6 0.000001223 -0.000000684 -0.000000105 24 6 0.000000482 -0.000000671 -0.000000034 25 6 0.000000228 -0.000000865 -0.000000035 26 6 0.000000681 -0.000001237 0.000000012 27 6 0.000000418 -0.000001299 0.000000072 28 6 -0.000000459 -0.000001371 0.000000227 29 6 -0.000000994 -0.000001178 0.000000230 30 6 -0.000000590 -0.000000767 0.000000088 31 6 -0.000000528 -0.000001949 -0.000000392 32 1 0.000000975 0.000001455 -0.000000117 33 1 -0.000000704 0.000002334 0.000000033 34 1 0.000000577 -0.000000684 -0.000000037 35 1 -0.000001676 -0.000001330 0.000000200 36 1 -0.000000394 0.000000915 0.000000026 37 1 0.000001665 -0.000001040 -0.000000144 38 1 0.000001313 -0.000001305 -0.000000086 39 1 0.000000792 -0.000001779 -0.000000065 40 1 -0.000001498 -0.000001041 0.000000106 41 1 -0.000000952 -0.000000523 0.000000067 42 1 -0.000000307 0.000001904 0.000000008 43 1 0.000000663 0.000002020 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000086 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 66 DE= -3.09D-11 DEPred=-4.77D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00218 0.00481 0.00908 0.01063 Eigenvalues --- 0.01170 0.01430 0.01534 0.01591 0.01809 Eigenvalues --- 0.01851 0.01896 0.01996 0.02052 0.02097 Eigenvalues --- 0.02104 0.02152 0.02159 0.02173 0.02191 Eigenvalues --- 0.02206 0.02212 0.02238 0.02271 0.02377 Eigenvalues --- 0.02454 0.02510 0.02583 0.02602 0.02740 Eigenvalues --- 0.02820 0.03560 0.04658 0.05297 0.05602 Eigenvalues --- 0.05775 0.06092 0.06588 0.07182 0.07608 Eigenvalues --- 0.08205 0.08359 0.09076 0.09924 0.12208 Eigenvalues --- 0.13083 0.14479 0.15721 0.15880 0.15963 Eigenvalues --- 0.15999 0.16004 0.16014 0.16031 0.16098 Eigenvalues --- 0.16639 0.17677 0.18181 0.20060 0.21221 Eigenvalues --- 0.21981 0.22221 0.22804 0.22966 0.23875 Eigenvalues --- 0.24066 0.24250 0.24467 0.24776 0.24989 Eigenvalues --- 0.25010 0.25303 0.25970 0.27018 0.27491 Eigenvalues --- 0.28502 0.29723 0.30571 0.30940 0.31919 Eigenvalues --- 0.32347 0.33248 0.34328 0.34824 0.34995 Eigenvalues --- 0.35031 0.35211 0.35238 0.35364 0.35411 Eigenvalues --- 0.35433 0.35481 0.35664 0.35696 0.35769 Eigenvalues --- 0.35984 0.36006 0.36421 0.40008 0.40441 Eigenvalues --- 0.42147 0.42562 0.43876 0.45803 0.46352 Eigenvalues --- 0.46646 0.47834 0.48549 0.48669 0.49839 Eigenvalues --- 0.50436 0.51149 0.52129 0.52685 0.53587 Eigenvalues --- 0.54930 0.56719 0.57762 0.58255 0.63586 Eigenvalues --- 0.65522 0.66386 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.61966322D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39430548D-03 Quartic linear search produced a step of -0.21383. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 0.00000 0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 -0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 -0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 -0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 -0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 -0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 -0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 -0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 -0.00000 0.00000 -0.00000 1.92609 A13 2.21298 0.00000 -0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89031 -0.00000 -0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 -0.00000 0.00000 0.00000 1.96278 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 -0.00000 0.00000 0.00000 1.97555 A22 2.00396 0.00000 0.00000 -0.00000 -0.00000 2.00396 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.208787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728685 5.240363 7.314413 2 9 0 -1.080628 8.017183 3.887092 3 9 0 3.943661 9.708281 4.068832 4 8 0 3.113773 5.632453 4.849626 5 1 0 3.281563 5.418361 3.910191 6 7 0 5.204460 7.488151 0.927136 7 7 0 4.347972 6.049850 2.433555 8 7 0 4.956656 7.084262 3.061628 9 7 0 2.067660 7.504416 8.474064 10 7 0 -0.542320 9.411736 15.372932 11 6 0 4.520698 6.341026 1.156758 12 6 0 5.456252 7.929028 2.149049 13 6 0 4.961091 7.153248 4.512922 14 6 0 3.563064 6.915925 5.054262 15 6 0 2.450697 8.030468 4.956304 16 6 0 1.092911 7.559668 4.618263 17 6 0 0.153895 8.435600 4.211428 18 6 0 0.396661 9.854109 4.352670 19 6 0 1.686436 10.265000 4.332962 20 6 0 2.694124 9.394451 4.473648 21 6 0 3.120452 7.537243 6.307384 22 6 0 2.339149 6.871184 7.369676 23 6 0 1.068107 5.464897 8.880177 24 6 0 1.346632 6.719926 9.346407 25 6 0 0.942623 7.281760 10.650056 26 6 0 0.409723 6.470454 11.659779 27 6 0 0.024077 7.013100 12.874849 28 6 0 0.173726 8.386764 13.098818 29 6 0 0.711645 9.207188 12.101197 30 6 0 1.091682 8.653236 10.888856 31 6 0 -0.222180 8.953576 14.356511 32 1 0 4.140473 5.702661 0.372638 33 1 0 5.982662 8.833394 2.414461 34 1 0 0.856264 6.508270 4.715184 35 1 0 -0.442517 10.492194 4.624916 36 1 0 3.766660 8.309316 6.712139 37 1 0 0.510281 4.672822 9.357733 38 1 0 0.302162 5.402350 11.507479 39 1 0 -0.386227 6.377696 13.651245 40 1 0 0.828207 10.270537 12.276851 41 1 0 1.508616 9.282392 10.111757 42 1 0 5.361621 8.118868 4.807327 43 1 0 5.603849 6.362589 4.907824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229675 0.000000 3 F 5.949976 5.304368 0.000000 4 O 2.854362 4.920000 4.232106 0.000000 5 H 3.745910 5.077708 4.343611 0.978021 0.000000 6 N 7.611234 6.967320 4.048314 4.816691 4.108550 7 N 5.598099 5.954231 4.027619 2.744970 1.927813 8 N 5.648535 6.164457 2.987657 2.949729 2.510224 9 N 2.566248 5.587034 5.270908 4.211312 5.162763 10 N 9.354012 11.582706 12.165305 11.763927 12.726491 11 C 6.850074 6.452835 4.489048 4.014820 3.157239 12 C 6.914092 6.764566 3.023118 4.249068 3.759567 13 C 4.685716 6.135178 2.785781 2.416355 2.488762 14 C 3.358682 4.913138 2.985494 1.375150 1.905476 15 C 3.723798 3.689667 2.414871 2.490286 2.933904 16 C 3.612840 2.338419 3.611812 2.802065 3.142731 17 C 4.724196 1.343247 4.000297 4.126234 4.356235 18 C 5.642062 2.402799 3.561325 5.045002 5.309831 19 C 5.842758 3.592788 2.339821 4.874907 5.119870 20 C 5.124302 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872086 3.225243 2.398609 3.203459 22 C 1.742211 5.013639 4.638873 2.912928 3.868704 23 C 1.714175 6.005175 7.030232 4.523071 5.440801 24 C 2.542454 6.113803 6.597547 4.952416 5.915274 25 C 3.988948 7.097329 7.629334 6.409298 7.373512 26 C 4.704784 8.064006 8.977456 7.375115 8.331295 27 C 6.080027 9.110891 10.008650 8.709570 9.670548 28 C 6.765876 9.304079 9.874182 9.180375 10.144009 29 C 6.299473 8.491165 8.672710 8.434111 9.383616 30 C 4.982983 7.358546 7.467237 7.048850 7.997610 31 C 8.196643 10.546208 11.124754 10.608455 11.571498 32 H 7.363334 6.705840 5.453950 4.593741 3.651416 33 H 7.417259 7.261192 2.767652 4.940301 4.603868 34 H 3.020712 2.591159 4.493313 2.425176 2.778128 35 H 6.287229 2.660311 4.490246 6.026175 6.334303 36 H 3.732901 5.618045 2.995915 3.325780 4.055102 37 H 2.445765 6.606334 8.069475 5.293590 6.157235 38 H 4.432044 8.174335 9.334615 7.230845 8.160630 39 H 6.776564 9.925160 11.030112 9.501258 10.452805 40 H 7.123152 8.894342 8.797372 9.049824 9.978154 41 H 4.920525 6.859402 6.528995 6.602167 7.518876 42 H 5.269678 6.508437 2.254378 3.352144 3.524803 43 H 4.697654 6.961451 3.828026 2.595566 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149577 0.000000 10 N 15.665462 14.235333 13.682985 7.618678 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400098 12 C 1.323194 2.200122 1.340159 7.188092 14.596314 13 C 3.609606 2.432523 1.452940 4.917917 12.382573 14 C 4.478257 2.869541 2.437422 3.778572 11.382364 15 C 4.910347 3.726494 3.280996 3.577441 10.925759 16 C 5.525791 4.200942 4.192570 3.977485 11.034811 17 C 6.098561 5.142268 5.120027 4.764417 11.225717 18 C 6.359793 5.811045 5.489298 5.029829 11.069036 19 C 5.629123 5.334698 4.735791 4.991481 11.294971 20 C 4.744841 4.252476 3.528431 4.468559 11.369664 21 C 5.769971 4.327319 3.756563 2.409139 9.955591 22 C 7.077922 5.392146 5.045396 1.301677 8.877465 23 C 9.189877 7.256626 7.183222 2.307308 7.767038 24 C 9.292854 7.566014 7.256959 1.377057 6.865347 25 C 10.617958 8.979136 8.586950 2.459720 5.389566 26 C 11.798934 10.040415 9.745746 3.737193 4.831670 27 C 13.031112 11.342157 10.983383 4.876938 3.509228 28 C 13.200971 11.689026 11.194557 5.074827 2.595166 29 C 12.165530 10.800692 10.209835 4.230165 3.509775 30 C 10.840122 9.427256 8.869341 2.846672 4.832414 31 C 14.558297 13.094838 12.565391 6.476621 1.159962 32 H 2.151165 2.100233 3.131396 8.554296 16.146040 33 H 2.151142 3.228109 2.128609 7.335681 14.520050 34 H 5.849469 4.196190 4.458613 4.072955 11.134350 35 H 7.388248 6.890956 6.573351 5.481217 10.802648 36 H 6.017296 4.873334 4.030270 2.576595 9.736117 37 H 10.051685 8.035441 8.076276 3.350258 7.729677 38 H 11.845960 9.956100 9.789053 4.091121 5.632944 39 H 13.942448 12.180176 11.882156 5.839029 3.491986 40 H 12.478353 11.273571 10.588521 4.863009 3.493079 41 H 10.061602 8.801480 8.150158 2.481082 5.648277 42 H 3.934258 3.308037 2.069268 4.967162 12.172102 43 H 4.155993 2.792318 2.085212 5.150385 12.513640 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644962 4.113919 2.695957 1.577708 0.000000 16 C 5.021636 5.027145 3.890898 2.589625 1.476315 17 C 5.726013 5.711831 4.984422 3.826515 2.448320 18 C 6.289936 5.844770 5.306068 4.376216 2.812313 19 C 5.789550 4.943455 4.520924 3.906189 2.442495 20 C 4.864313 3.896226 3.188052 2.689844 1.467196 21 C 5.469970 4.785521 2.599134 1.467057 1.586588 22 C 6.606101 6.171735 3.887825 2.619372 2.679692 23 C 8.505245 8.404514 6.089234 4.792486 4.887790 24 C 8.791394 8.375731 6.051005 4.834615 4.712694 25 C 10.188734 9.646705 7.336826 6.189787 5.937480 26 C 11.279642 10.865031 8.500513 7.333135 7.178844 27 C 12.569206 12.057787 9.711620 8.584606 8.344272 28 C 12.872218 12.166020 9.907474 8.852450 8.462392 29 C 11.937525 11.099110 8.936351 7.939759 7.447044 30 C 10.574413 9.795825 7.607551 6.570272 6.118001 31 C 14.267228 13.502460 11.269593 10.247533 9.816328 32 H 1.080243 3.137454 4.463135 4.870627 5.411471 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110621 5.455593 4.160110 2.758247 2.217531 35 H 7.341242 6.891677 6.352959 5.386903 3.813214 36 H 5.941801 4.880690 2.756758 2.175212 2.211893 37 H 9.280212 9.329021 7.030961 5.733312 5.866139 38 H 11.216710 10.978569 8.584585 7.387044 7.378422 39 H 13.423542 12.993911 10.616225 9.476008 9.294181 40 H 12.358480 11.378657 9.331496 8.420134 7.825650 41 H 9.895266 8.990003 6.913739 5.949721 5.388277 42 H 4.146628 2.666728 1.086057 2.177810 2.916075 43 H 3.904379 3.175903 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639044 3.741729 4.075268 3.659973 2.644535 22 C 3.097966 4.146958 4.666200 4.600614 3.857442 23 C 4.748957 5.608751 6.341478 6.640820 6.123955 24 C 4.808834 5.543840 5.971847 6.149605 5.719493 25 C 6.040062 6.588579 6.824377 7.025572 6.758641 26 C 7.157939 7.707476 8.052524 8.349302 8.087567 27 C 8.343402 8.780388 8.990978 9.289894 9.131274 28 C 8.570228 8.887546 8.871184 9.091551 9.042201 29 C 7.671636 7.947005 7.781863 7.900295 7.883197 30 C 6.365237 6.746470 6.681832 6.777261 6.653729 31 C 9.925015 10.165257 10.063338 10.287575 10.313592 32 H 5.546299 6.172364 6.862310 6.520843 5.704343 33 H 5.512603 6.112435 6.000161 4.918099 3.920398 34 H 1.082050 2.112273 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477818 4.395631 4.394357 3.716519 2.709002 37 H 5.579957 6.385137 7.204811 7.609476 7.135632 38 H 7.262273 7.902845 8.427241 8.776975 8.434046 39 H 9.229284 9.676613 9.958005 10.307156 10.139904 40 H 8.128521 8.298960 7.946842 7.990117 8.070883 41 H 5.772267 6.112791 5.893250 5.864437 5.762487 42 H 4.309331 5.251270 5.279073 4.282277 2.975567 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093786 4.721044 3.028333 2.508332 1.400622 27 C 7.279688 5.973829 4.409573 3.779551 2.421902 28 C 7.451742 6.309446 5.209045 4.270204 2.794400 29 C 6.493022 5.522044 4.950432 3.765441 2.422072 30 C 5.133346 4.137211 3.768402 2.486330 1.400069 31 C 8.829928 7.727395 6.620117 5.705393 4.229603 32 H 6.295025 7.319068 9.048436 9.453513 10.878654 33 H 5.002710 6.455975 8.792333 8.602988 9.779294 34 H 2.953038 3.062185 4.298915 4.661918 5.985687 35 H 4.925158 5.327578 6.757437 6.302661 6.966190 36 H 1.085130 2.130344 4.480323 3.914340 4.953609 37 H 4.931788 3.482805 1.080098 2.211391 2.943396 38 H 6.288205 4.840270 2.737389 2.738094 2.162764 39 H 8.220319 6.865080 5.070639 4.653123 3.404454 40 H 6.954123 6.157834 5.889747 4.632829 3.404753 41 H 4.485177 3.744692 4.035357 2.679222 2.147706 42 H 2.758858 4.154237 6.485826 6.219359 7.373315 43 H 3.083154 4.120394 6.095768 6.160568 7.452860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453856 1.435204 2.454137 3.720358 32 H 11.912496 13.227518 13.597615 12.712107 11.339835 33 H 11.050658 12.175300 12.169581 11.034319 9.786190 34 H 6.959039 8.217513 8.618579 7.865002 6.539918 35 H 8.148006 8.965667 8.753262 7.673207 6.706152 36 H 6.255364 7.325714 7.328358 6.259491 4.971796 37 H 2.922501 4.252458 5.282268 5.303548 4.304192 38 H 1.084256 2.131091 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613633 9.736376 9.784419 8.718214 7.450029 43 H 8.519359 9.748359 10.033738 9.152595 7.834504 31 32 33 34 35 31 C 0.000000 32 H 15.004996 0.000000 33 H 13.458346 4.167036 0.000000 34 H 10.004886 5.503885 6.081077 0.000000 35 H 9.854939 7.875615 6.994331 4.191257 0.000000 36 H 8.646521 6.864668 4.863678 3.962575 5.180601 37 H 6.621868 9.745296 9.770688 5.004181 7.561248 38 H 4.582916 11.781660 11.257137 6.904010 8.592481 39 H 2.675718 14.045216 13.147567 9.022971 9.920024 40 H 2.676319 13.173719 11.220540 8.445960 7.759895 41 H 4.595836 10.704746 8.914430 6.102812 5.947770 42 H 11.093354 5.195741 2.573334 4.785474 6.273275 43 H 11.398838 4.810913 3.530614 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591546 2.279679 0.000000 39 H 8.314374 4.705802 2.453755 0.000000 40 H 6.591427 6.321135 4.956601 4.303256 0.000000 41 H 4.195598 4.776334 4.296312 4.955367 2.475281 42 H 2.491683 7.491124 8.824378 10.690385 8.998629 43 H 3.228089 6.971473 8.519706 10.598521 9.611522 41 42 43 41 H 0.000000 42 H 6.658560 0.000000 43 H 7.237202 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259079 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9212012239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870518398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000023 0.000024 -0.000016 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2810 1432. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001433 -0.000000243 -0.000000062 2 9 -0.000000425 -0.000001710 -0.000000001 3 9 -0.000001266 0.000001157 0.000000095 4 8 0.000001072 0.000000452 0.000000065 5 1 0.000001094 0.000000717 -0.000000289 6 7 -0.000000173 0.000001915 -0.000000051 7 7 0.000000799 0.000001615 -0.000000116 8 7 0.000000128 0.000001865 0.000000014 9 7 0.000000064 -0.000000259 -0.000000094 10 7 -0.000000890 -0.000002029 0.000000031 11 6 0.000000773 0.000001555 -0.000000290 12 6 -0.000000040 0.000001965 0.000000180 13 6 0.000000222 0.000001496 0.000000074 14 6 0.000000537 0.000001718 -0.000000096 15 6 -0.000000631 -0.000000282 0.000000032 16 6 0.000000086 -0.000000412 -0.000000052 17 6 -0.000000131 -0.000000831 0.000000101 18 6 -0.000001425 -0.000001054 0.000000114 19 6 -0.000001629 0.000000005 0.000000121 20 6 -0.000000757 0.000000438 0.000000124 21 6 -0.000000182 0.000000402 0.000000171 22 6 0.000000467 0.000000204 -0.000000076 23 6 0.000001041 -0.000000674 -0.000000117 24 6 0.000000601 -0.000000519 -0.000000043 25 6 0.000000200 -0.000000890 0.000000017 26 6 0.000000644 -0.000001187 -0.000000003 27 6 0.000000376 -0.000001565 -0.000000158 28 6 -0.000000368 -0.000001430 0.000000067 29 6 -0.000000817 -0.000001143 0.000000098 30 6 -0.000000561 -0.000000792 0.000000037 31 6 -0.000000792 -0.000001553 0.000000280 32 1 0.000001005 0.000001436 -0.000000154 33 1 -0.000000754 0.000002390 -0.000000008 34 1 0.000000573 -0.000000547 -0.000000057 35 1 -0.000001583 -0.000001316 0.000000207 36 1 -0.000000357 0.000000892 -0.000000029 37 1 0.000001635 -0.000001108 -0.000000129 38 1 0.000001211 -0.000001294 -0.000000114 39 1 0.000000689 -0.000001791 -0.000000026 40 1 -0.000001399 -0.000001010 0.000000170 41 1 -0.000000870 -0.000000540 0.000000104 42 1 -0.000000357 0.000001908 -0.000000010 43 1 0.000000756 0.000002045 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000080 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 67 DE= -1.82D-12 DEPred=-1.21D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00183 0.00276 0.00947 0.01077 Eigenvalues --- 0.01210 0.01470 0.01574 0.01588 0.01809 Eigenvalues --- 0.01852 0.01897 0.02011 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02158 0.02189 0.02205 Eigenvalues --- 0.02212 0.02225 0.02235 0.02274 0.02382 Eigenvalues --- 0.02452 0.02511 0.02593 0.02606 0.02791 Eigenvalues --- 0.02832 0.03592 0.04940 0.05251 0.05666 Eigenvalues --- 0.05880 0.06231 0.06656 0.07266 0.07688 Eigenvalues --- 0.08277 0.08717 0.09038 0.09800 0.12308 Eigenvalues --- 0.13034 0.14722 0.15753 0.15887 0.15965 Eigenvalues --- 0.16000 0.16007 0.16017 0.16035 0.16102 Eigenvalues --- 0.16681 0.17659 0.18175 0.20045 0.21191 Eigenvalues --- 0.22004 0.22327 0.22809 0.22948 0.23881 Eigenvalues --- 0.24066 0.24263 0.24547 0.24825 0.25004 Eigenvalues --- 0.25024 0.25346 0.25982 0.27197 0.27537 Eigenvalues --- 0.28415 0.29996 0.30728 0.30961 0.31851 Eigenvalues --- 0.32381 0.33255 0.34385 0.34826 0.34998 Eigenvalues --- 0.35059 0.35215 0.35246 0.35364 0.35420 Eigenvalues --- 0.35443 0.35491 0.35654 0.35681 0.35777 Eigenvalues --- 0.35984 0.36013 0.36473 0.40339 0.40640 Eigenvalues --- 0.42161 0.42563 0.43913 0.45822 0.46574 Eigenvalues --- 0.46659 0.47834 0.48596 0.48920 0.49889 Eigenvalues --- 0.50760 0.51063 0.52265 0.52790 0.53613 Eigenvalues --- 0.55073 0.56687 0.57774 0.58401 0.63531 Eigenvalues --- 0.65442 0.67001 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.24297789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52868 0.47132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 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 0.000019 0.000004 NO Predicted change in Energy=-1.239607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728695 5.240359 7.314417 2 9 0 -1.080641 8.017173 3.887115 3 9 0 3.943641 9.708276 4.068798 4 8 0 3.113777 5.632451 4.849626 5 1 0 3.281549 5.418367 3.910186 6 7 0 5.204502 7.488143 0.927135 7 7 0 4.347946 6.049876 2.433547 8 7 0 4.956657 7.084268 3.061625 9 7 0 2.067657 7.504417 8.474061 10 7 0 -0.542322 9.411743 15.372928 11 6 0 4.520698 6.341042 1.156751 12 6 0 5.456295 7.929014 2.149051 13 6 0 4.961089 7.153254 4.512920 14 6 0 3.563063 6.915927 5.054258 15 6 0 2.450693 8.030462 4.956300 16 6 0 1.092905 7.559659 4.618264 17 6 0 0.153883 8.435591 4.211444 18 6 0 0.396646 9.854100 4.352694 19 6 0 1.686420 10.264991 4.332972 20 6 0 2.694113 9.394447 4.473641 21 6 0 3.120449 7.537244 6.307381 22 6 0 2.339150 6.871183 7.369674 23 6 0 1.068115 5.464894 8.880180 24 6 0 1.346633 6.719926 9.346406 25 6 0 0.942623 7.281761 10.650054 26 6 0 0.409713 6.470458 11.659775 27 6 0 0.024066 7.013106 12.874843 28 6 0 0.173725 8.386768 13.098815 29 6 0 0.711655 9.207189 12.101197 30 6 0 1.091691 8.653236 10.888857 31 6 0 -0.222181 8.953582 14.356507 32 1 0 4.140461 5.702689 0.372628 33 1 0 5.982734 8.833362 2.414467 34 1 0 0.856262 6.508260 4.715181 35 1 0 -0.442528 10.492182 4.624961 36 1 0 3.766655 8.309320 6.712135 37 1 0 0.510293 4.672816 9.357737 38 1 0 0.302143 5.402355 11.507473 39 1 0 -0.386247 6.377704 13.651237 40 1 0 0.828224 10.270537 12.276853 41 1 0 1.508633 9.282389 10.111760 42 1 0 5.361615 8.118876 4.807324 43 1 0 5.603849 6.362598 4.907824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229671 0.000000 3 F 5.949984 5.304361 0.000000 4 O 2.854362 4.920007 4.232105 0.000000 5 H 3.745908 5.077699 4.343598 0.978021 0.000000 6 N 7.611251 6.967380 4.048309 4.816706 4.108566 7 N 5.598096 5.954215 4.027579 2.744968 1.927815 8 N 5.648537 6.164472 2.987643 2.949733 2.510233 9 N 2.566248 5.587018 5.270925 4.211313 5.162760 10 N 9.354013 11.582681 12.165326 11.763928 12.726488 11 C 6.850083 6.452852 4.489017 4.014829 3.157250 12 C 6.914107 6.764627 3.023132 4.249082 3.759583 13 C 4.685715 6.135185 2.785782 2.416355 2.488770 14 C 3.358683 4.913140 2.985495 1.375151 1.905475 15 C 3.723798 3.689668 2.414873 2.490284 2.933892 16 C 3.612841 2.338419 3.611808 2.802067 3.142717 17 C 4.724192 1.343247 4.000292 4.126239 4.356225 18 C 5.642053 2.402800 3.561325 5.045004 5.309822 19 C 5.842750 3.592785 2.339822 4.874905 5.119858 20 C 5.124304 4.060747 1.350446 3.803957 4.058543 21 C 2.868237 4.872082 3.225256 2.398610 3.203457 22 C 1.742211 5.013630 4.638886 2.912928 3.868701 23 C 1.714175 6.005162 7.030244 4.523072 5.440799 24 C 2.542454 6.113785 6.597562 4.952417 5.915272 25 C 3.988948 7.097307 7.629352 6.409298 7.373509 26 C 4.704784 8.063976 8.977474 7.375117 8.331294 27 C 6.080028 9.110860 10.008668 8.709572 9.670546 28 C 6.765876 9.304055 9.874201 9.180375 10.144007 29 C 6.299474 8.491148 8.672730 8.434111 9.383612 30 C 4.982984 7.358532 7.467257 7.048850 7.997606 31 C 8.196644 10.546183 11.124774 10.608455 11.571495 32 H 7.363342 6.705845 5.453910 4.593748 3.651423 33 H 7.417279 7.261276 2.767704 4.940318 4.603886 34 H 3.020718 2.591159 4.493308 2.425178 2.778111 35 H 6.287212 2.660315 4.490246 6.026173 6.334292 36 H 3.732900 5.618040 2.995936 3.325780 4.055102 37 H 2.445765 6.606323 8.069486 5.293590 6.157233 38 H 4.432044 8.174302 9.334631 7.230848 8.160630 39 H 6.776564 9.925125 11.030130 9.501259 10.452805 40 H 7.123153 8.894330 8.797393 9.049823 9.978149 41 H 4.920525 6.859396 6.529014 6.602166 7.518871 42 H 5.269675 6.508440 2.254387 3.352144 3.524809 43 H 4.697652 6.961457 3.828030 2.595565 2.698135 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172891 6.618400 6.149578 0.000000 10 N 15.665476 14.235324 13.682985 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400099 12 C 1.323194 2.200122 1.340159 7.188109 14.596329 13 C 3.609606 2.432525 1.452940 4.917916 12.382572 14 C 4.478269 2.869531 2.437423 3.778573 11.382365 15 C 4.910371 3.726469 3.280996 3.577441 10.925759 16 C 5.525828 4.200919 4.192576 3.977482 11.034807 17 C 6.098615 5.142248 5.120039 4.764402 11.225698 18 C 6.359850 5.811025 5.489310 5.029807 11.069006 19 C 5.629166 5.334672 4.735796 4.991466 11.294953 20 C 4.744865 4.252446 3.528430 4.468560 11.369665 21 C 5.769986 4.327309 3.756565 2.409139 9.955590 22 C 7.077937 5.392139 5.045397 1.301677 8.877465 23 C 9.189894 7.256622 7.183224 2.307308 7.767040 24 C 9.292870 7.566007 7.256961 1.377057 6.865347 25 C 10.617974 8.979129 8.586951 2.459720 5.389566 26 C 11.798951 10.040411 9.745750 3.737194 4.831670 27 C 13.031128 11.342152 10.983386 4.876939 3.509228 28 C 13.200986 11.689017 11.194558 5.074827 2.595166 29 C 12.165544 10.800680 10.209833 4.230164 3.509776 30 C 10.840136 9.427244 8.869339 2.846671 4.832414 31 C 14.558312 13.094829 12.565391 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554295 16.146038 33 H 2.151142 3.228109 2.128609 7.335707 14.520075 34 H 5.849500 4.196168 4.458617 4.072958 11.134353 35 H 7.388310 6.890937 6.573363 5.481181 10.802597 36 H 6.017305 4.873325 4.030270 2.576596 9.736116 37 H 10.051702 8.035439 8.076279 3.350258 7.729679 38 H 11.845978 9.956101 9.789059 4.091123 5.632943 39 H 13.942464 12.180173 11.882160 5.839030 3.491986 40 H 12.478366 11.273557 10.588516 4.863007 3.493080 41 H 10.061615 8.801465 8.150154 2.481079 5.648277 42 H 3.934256 3.308036 2.069267 4.967160 12.172098 43 H 4.155985 2.792335 2.085213 5.150384 12.513637 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612604 1.517843 0.000000 15 C 4.644958 4.113951 2.695954 1.577704 0.000000 16 C 5.021640 5.027187 3.890901 2.589625 1.476316 17 C 5.726025 5.711888 4.984427 3.826516 2.448321 18 C 6.289947 5.844831 5.306070 4.376214 2.812313 19 C 5.789549 4.943507 4.520923 3.906183 2.442492 20 C 4.864304 3.896263 3.188051 2.689842 1.467197 21 C 5.469971 4.785538 2.599133 1.467058 1.586587 22 C 6.606105 6.171751 3.887824 2.619373 2.679691 23 C 8.505252 8.404529 6.089234 4.792488 4.887790 24 C 8.791399 8.375747 6.051004 4.834616 4.712694 25 C 10.188738 9.646722 7.336825 6.189788 5.937479 26 C 11.279648 10.865047 8.500516 7.333138 7.178843 27 C 12.569211 12.057804 9.711622 8.584608 8.344271 28 C 12.872220 12.166036 9.907472 8.852451 8.462392 29 C 11.937525 11.099124 8.936346 7.939758 7.447045 30 C 10.574413 9.795840 7.607546 6.570271 6.118003 31 C 14.267229 13.502475 11.269591 10.247534 9.816328 32 H 1.080243 3.137455 4.463137 4.870626 5.411460 33 H 3.151358 1.079550 2.875765 4.062002 4.425029 34 H 5.110624 5.455628 4.160112 2.758248 2.217532 35 H 7.341257 6.891740 6.352958 5.386896 3.813211 36 H 5.941800 4.880702 2.756757 2.175213 2.211894 37 H 9.280221 9.329036 7.030961 5.733313 5.866139 38 H 11.216719 10.978587 8.584591 7.387048 7.378420 39 H 13.423548 12.993927 10.616229 9.476011 9.294179 40 H 12.358477 11.378671 9.331488 8.420132 7.825652 41 H 9.895264 8.990017 6.913731 5.949719 5.388280 42 H 4.146627 2.666726 1.086057 2.177809 2.916072 43 H 3.904386 3.175887 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439514 2.727805 2.346117 1.339059 0.000000 21 C 2.639044 3.741724 4.075258 3.659964 2.644536 22 C 3.097964 4.146949 4.666185 4.600603 3.857443 23 C 4.748955 5.608739 6.341461 6.640808 6.123956 24 C 4.808831 5.543825 5.971824 6.149591 5.719494 25 C 6.040058 6.588561 6.824351 7.025555 6.758642 26 C 7.157931 7.707453 8.052492 8.349282 8.087566 27 C 8.343394 8.780365 8.990945 9.289873 9.131273 28 C 8.570224 8.887527 8.871154 9.091533 9.042201 29 C 7.671635 7.946991 7.781839 7.900281 7.883199 30 C 6.365237 6.746458 6.681810 6.777248 6.653732 31 C 9.925011 10.165237 10.063307 10.287556 10.313592 32 H 5.546293 6.172363 6.862310 6.520831 5.704323 33 H 5.512664 6.112516 6.000251 4.918184 3.920464 34 H 1.082050 2.112272 3.396659 3.866299 3.430177 35 H 3.310180 2.180887 1.088803 2.160855 3.326626 36 H 3.477819 4.395626 4.394345 3.716510 2.709004 37 H 5.579955 6.385126 7.204795 7.609465 7.135633 38 H 7.262263 7.902819 8.427207 8.776954 8.434045 39 H 9.229274 9.676587 9.957969 10.307134 10.139903 40 H 8.128523 8.298950 7.946821 7.990105 8.070885 41 H 5.772272 6.112785 5.893234 5.864427 5.762492 42 H 4.309332 5.251272 5.279072 4.282274 2.975566 43 H 4.676047 5.872340 6.293943 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270205 2.794400 29 C 6.493020 5.522044 4.950433 3.765441 2.422072 30 C 5.133343 4.137210 3.768403 2.486330 1.400068 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295023 7.319069 9.048442 9.453515 10.878655 33 H 5.002737 6.455999 8.792354 8.603012 9.779319 34 H 2.953042 3.062190 4.298919 4.661922 5.985690 35 H 4.925140 5.327553 6.757407 6.302623 6.966146 36 H 1.085130 2.130344 4.480323 3.914341 4.953609 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288208 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954119 6.157832 5.889748 4.632829 3.404753 41 H 4.485173 3.744690 4.035359 2.679222 2.147706 42 H 2.758856 4.154235 6.485824 6.219357 7.373313 43 H 3.083153 4.120392 6.095767 6.160567 7.452859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453856 1.435204 2.454137 3.720359 32 H 11.912499 13.227520 13.597614 12.712103 11.339832 33 H 11.050683 12.175324 12.169606 11.034344 9.786216 34 H 6.959039 8.217512 8.618583 7.865008 6.539925 35 H 8.147956 8.965614 8.753213 7.673164 6.706112 36 H 6.255367 7.325716 7.328358 6.259488 4.971792 37 H 2.922500 4.252459 5.282270 5.303550 4.304195 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736376 9.784416 8.718207 7.450022 43 H 8.519362 9.748361 10.033736 9.152589 7.834497 31 32 33 34 35 31 C 0.000000 32 H 15.004994 0.000000 33 H 13.458371 4.167036 0.000000 34 H 10.004889 5.503878 6.081126 0.000000 35 H 9.854889 7.875619 6.994424 4.191256 0.000000 36 H 8.646520 6.864664 4.863700 3.962578 5.180580 37 H 6.621871 9.745304 9.770709 5.004186 7.561220 38 H 4.582916 11.781667 11.257161 6.904006 8.592429 39 H 2.675718 14.045220 13.147592 9.022969 9.919967 40 H 2.676319 13.173713 11.220566 8.445969 7.759857 41 H 4.595836 10.704741 8.914456 6.102823 5.947738 42 H 11.093350 5.195739 2.573333 4.785475 6.273270 43 H 11.398835 4.810924 3.530588 4.753726 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591552 2.279675 0.000000 39 H 8.314377 4.705801 2.453754 0.000000 40 H 6.591421 6.321138 4.956601 4.303256 0.000000 41 H 4.195590 4.776337 4.296312 4.955367 2.475281 42 H 2.491680 7.491122 8.824383 10.690388 8.998618 43 H 3.228087 6.971471 8.519714 10.598526 9.611512 41 42 43 41 H 0.000000 42 H 6.658549 0.000000 43 H 7.237191 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259080 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9210313625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868819838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000023 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001280 -0.000000228 -0.000000125 2 9 -0.000000205 -0.000001639 0.000000036 3 9 -0.000001376 0.000001107 0.000000268 4 8 0.000000964 0.000000631 -0.000000169 5 1 0.000001221 0.000000767 -0.000000064 6 7 -0.000000190 0.000002182 -0.000000242 7 7 0.000001292 0.000001378 -0.000000040 8 7 0.000000200 0.000001603 -0.000000028 9 7 0.000000094 -0.000000111 0.000000145 10 7 -0.000000908 -0.000002010 0.000000004 11 6 0.000000654 0.000001541 0.000000038 12 6 -0.000000484 0.000002171 0.000000156 13 6 0.000000363 0.000001680 -0.000000241 14 6 0.000000572 0.000000830 0.000000017 15 6 -0.000000492 0.000000490 -0.000000209 16 6 0.000000126 -0.000000560 0.000000116 17 6 -0.000000704 -0.000000897 0.000000090 18 6 -0.000001413 -0.000001140 0.000000094 19 6 -0.000001117 0.000000130 0.000000150 20 6 -0.000000937 0.000000256 0.000000024 21 6 0.000000054 0.000000534 0.000000082 22 6 0.000000397 -0.000000013 -0.000000135 23 6 0.000001155 -0.000000658 -0.000000104 24 6 0.000000504 -0.000000624 -0.000000010 25 6 0.000000204 -0.000000901 -0.000000003 26 6 0.000000685 -0.000001210 -0.000000114 27 6 0.000000365 -0.000001802 -0.000000089 28 6 -0.000000344 -0.000001493 -0.000000099 29 6 -0.000000750 -0.000000944 -0.000000139 30 6 -0.000000557 -0.000000832 0.000000049 31 6 -0.000000837 -0.000001493 0.000000578 32 1 0.000001038 0.000001424 -0.000000135 33 1 -0.000000797 0.000002461 0.000000016 34 1 0.000000580 -0.000000636 -0.000000013 35 1 -0.000001723 -0.000001266 0.000000070 36 1 -0.000000423 0.000000936 0.000000003 37 1 0.000001658 -0.000001031 -0.000000159 38 1 0.000001260 -0.000001248 -0.000000077 39 1 0.000000730 -0.000001780 0.000000003 40 1 -0.000001460 -0.000000990 0.000000177 41 1 -0.000000946 -0.000000531 0.000000125 42 1 -0.000000326 0.000001866 0.000000013 43 1 0.000000595 0.000002049 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002461 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000133 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 68 DE= 2.18D-11 DEPred=-1.24D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00182 0.00466 0.00923 0.01052 Eigenvalues --- 0.01154 0.01469 0.01542 0.01590 0.01810 Eigenvalues --- 0.01852 0.01898 0.02000 0.02049 0.02099 Eigenvalues --- 0.02104 0.02151 0.02152 0.02163 0.02193 Eigenvalues --- 0.02205 0.02212 0.02235 0.02279 0.02381 Eigenvalues --- 0.02452 0.02510 0.02583 0.02606 0.02772 Eigenvalues --- 0.02820 0.03585 0.04569 0.05328 0.05627 Eigenvalues --- 0.05794 0.06126 0.06630 0.07261 0.07666 Eigenvalues --- 0.08300 0.08551 0.09057 0.09914 0.12270 Eigenvalues --- 0.13115 0.14427 0.15740 0.15884 0.15962 Eigenvalues --- 0.15999 0.16004 0.16014 0.16038 0.16101 Eigenvalues --- 0.16680 0.17686 0.18189 0.20010 0.21192 Eigenvalues --- 0.21987 0.22386 0.22800 0.22963 0.23871 Eigenvalues --- 0.24089 0.24254 0.24476 0.24817 0.24995 Eigenvalues --- 0.25012 0.25307 0.25969 0.27104 0.27589 Eigenvalues --- 0.28427 0.29707 0.30612 0.30951 0.31884 Eigenvalues --- 0.32380 0.33258 0.34355 0.34851 0.34998 Eigenvalues --- 0.35058 0.35215 0.35257 0.35368 0.35406 Eigenvalues --- 0.35431 0.35486 0.35668 0.35675 0.35764 Eigenvalues --- 0.35984 0.36008 0.36380 0.40491 0.40547 Eigenvalues --- 0.42168 0.42561 0.43971 0.45807 0.46361 Eigenvalues --- 0.46653 0.47848 0.48604 0.48632 0.49870 Eigenvalues --- 0.50445 0.51158 0.52279 0.52703 0.53664 Eigenvalues --- 0.55001 0.56736 0.57752 0.58264 0.63479 Eigenvalues --- 0.65550 0.66432 1.28265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.30298220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14309 0.45547 0.40144 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50048 0.00000 -0.00000 0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.941676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728684 5.240363 7.314414 2 9 0 -1.080634 8.017169 3.887090 3 9 0 3.943648 9.708280 4.068818 4 8 0 3.113777 5.632453 4.849628 5 1 0 3.281559 5.418363 3.910191 6 7 0 5.204483 7.488150 0.927138 7 7 0 4.347964 6.049864 2.433554 8 7 0 4.956658 7.084268 3.061630 9 7 0 2.067656 7.504417 8.474063 10 7 0 -0.542309 9.411738 15.372937 11 6 0 4.520704 6.341034 1.156757 12 6 0 5.456273 7.929025 2.149053 13 6 0 4.961090 7.153254 4.512924 14 6 0 3.563063 6.915928 5.054261 15 6 0 2.450692 8.030464 4.956300 16 6 0 1.092908 7.559659 4.618258 17 6 0 0.153888 8.435590 4.211426 18 6 0 0.396649 9.854099 4.352672 19 6 0 1.686423 10.264993 4.332961 20 6 0 2.694114 9.394448 4.473642 21 6 0 3.120446 7.537245 6.307382 22 6 0 2.339146 6.871185 7.369675 23 6 0 1.068105 5.464897 8.880177 24 6 0 1.346629 6.719927 9.346406 25 6 0 0.942622 7.281761 10.650056 26 6 0 0.409709 6.470458 11.659775 27 6 0 0.024066 7.013105 12.874845 28 6 0 0.173731 8.386765 13.098820 29 6 0 0.711664 9.207186 12.101203 30 6 0 1.091697 8.653235 10.888862 31 6 0 -0.222171 8.953578 14.356514 32 1 0 4.140475 5.702674 0.372635 33 1 0 5.982694 8.833384 2.414467 34 1 0 0.856264 6.508260 4.715177 35 1 0 -0.442529 10.492181 4.624926 36 1 0 3.766651 8.309322 6.712137 37 1 0 0.510281 4.672821 9.357733 38 1 0 0.302134 5.402356 11.507471 39 1 0 -0.386248 6.377703 13.651238 40 1 0 0.828238 10.270533 12.276862 41 1 0 1.508641 9.282388 10.111766 42 1 0 5.361616 8.118876 4.807328 43 1 0 5.603850 6.362598 4.907828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229671 0.000000 3 F 5.949978 5.304365 0.000000 4 O 2.854363 4.920003 4.232105 0.000000 5 H 3.745909 5.077701 4.343605 0.978021 0.000000 6 N 7.611242 6.967343 4.048313 4.816698 4.108559 7 N 5.598099 5.954219 4.027601 2.744970 1.927815 8 N 5.648537 6.164461 2.987651 2.949731 2.510229 9 N 2.566248 5.587035 5.270914 4.211312 5.162761 10 N 9.354013 11.582715 12.165313 11.763928 12.726490 11 C 6.850079 6.452839 4.489035 4.014825 3.157246 12 C 6.914100 6.764591 3.023125 4.249075 3.759576 13 C 4.685717 6.135180 2.785781 2.416355 2.488766 14 C 3.358683 4.913139 2.985494 1.375151 1.905476 15 C 3.723797 3.689667 2.414872 2.490285 2.933897 16 C 3.612839 2.338419 3.611810 2.802066 3.142722 17 C 4.724192 1.343247 4.000295 4.126236 4.356228 18 C 5.642055 2.402799 3.561325 5.045002 5.309825 19 C 5.842752 3.592786 2.339821 4.874906 5.119864 20 C 5.124301 4.060747 1.350447 3.803958 4.058549 21 C 2.868237 4.872085 3.225248 2.398610 3.203458 22 C 1.742211 5.013638 4.638878 2.912928 3.868702 23 C 1.714175 6.005171 7.030236 4.523072 5.440800 24 C 2.542454 6.113802 6.597552 4.952417 5.915273 25 C 3.988948 7.097330 7.629341 6.409298 7.373510 26 C 4.704784 8.063998 8.977463 7.375117 8.331295 27 C 6.080028 9.110886 10.008656 8.709571 9.670547 28 C 6.765876 9.304085 9.874189 9.180375 10.144008 29 C 6.299474 8.491179 8.672718 8.434111 9.383615 30 C 4.982984 7.358560 7.467244 7.048850 7.997608 31 C 8.196645 10.546216 11.124761 10.608455 11.571497 32 H 7.363339 6.705838 5.453933 4.593746 3.651421 33 H 7.417269 7.261228 2.767676 4.940309 4.603877 34 H 3.020714 2.591159 4.493311 2.425177 2.778117 35 H 6.287218 2.660313 4.490245 6.026174 6.334296 36 H 3.732902 5.618043 2.995922 3.325780 4.055102 37 H 2.445765 6.606331 8.069478 5.293591 6.157234 38 H 4.432044 8.174319 9.334621 7.230848 8.160630 39 H 6.776564 9.925150 11.030118 9.501259 10.452805 40 H 7.123153 8.894364 8.797380 9.049822 9.978152 41 H 4.920525 6.859425 6.529002 6.602166 7.518874 42 H 5.269678 6.508438 2.254381 3.352144 3.524806 43 H 4.697657 6.961453 3.828027 2.595566 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618405 6.149576 0.000000 10 N 15.665468 14.235329 13.682983 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400100 12 C 1.323194 2.200122 1.340159 7.188099 14.596319 13 C 3.609606 2.432524 1.452940 4.917916 12.382569 14 C 4.478263 2.869537 2.437422 3.778572 11.382364 15 C 4.910357 3.726481 3.280995 3.577443 10.925763 16 C 5.525806 4.200929 4.192571 3.977489 11.034820 17 C 6.098582 5.142256 5.120029 4.764416 11.225723 18 C 6.359816 5.811033 5.489301 5.029824 11.069036 19 C 5.629141 5.334684 4.735792 4.991477 11.294971 20 C 4.744851 4.252461 3.528429 4.468560 11.369668 21 C 5.769978 4.327314 3.756564 2.409139 9.955590 22 C 7.077929 5.392143 5.045396 1.301677 8.877465 23 C 9.189886 7.256626 7.183223 2.307308 7.767040 24 C 9.292862 7.566011 7.256960 1.377057 6.865347 25 C 10.617965 8.979133 8.586949 2.459720 5.389566 26 C 11.798942 10.040414 9.745748 3.737194 4.831670 27 C 13.031120 11.342156 10.983384 4.876939 3.509228 28 C 13.200978 11.689022 11.194556 5.074827 2.595166 29 C 12.165535 10.800686 10.209831 4.230164 3.509776 30 C 10.840128 9.427250 8.869337 2.846670 4.832414 31 C 14.558303 13.094834 12.565389 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146042 33 H 2.151142 3.228109 2.128609 7.335692 14.520058 34 H 5.849481 4.196177 4.458613 4.072962 11.134363 35 H 7.388273 6.890945 6.573354 5.481206 10.802641 36 H 6.017299 4.873330 4.030270 2.576594 9.736114 37 H 10.051693 8.035442 8.076278 3.350258 7.729680 38 H 11.845970 9.956102 9.789058 4.091123 5.632943 39 H 13.942456 12.180176 11.882158 5.839030 3.491986 40 H 12.478357 11.273563 10.588514 4.863007 3.493080 41 H 10.061607 8.801472 8.150152 2.481079 5.648277 42 H 3.934257 3.308036 2.069267 4.967160 12.172095 43 H 4.155989 2.792326 2.085213 5.150384 12.513633 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612595 1.517844 0.000000 15 C 4.644959 4.113933 2.695956 1.577706 0.000000 16 C 5.021635 5.027162 3.890899 2.589625 1.476316 17 C 5.726015 5.711855 4.984423 3.826515 2.448320 18 C 6.289938 5.844796 5.306068 4.376214 2.812313 19 C 5.789548 4.943477 4.520923 3.906186 2.442494 20 C 4.864308 3.896242 3.188051 2.689843 1.467197 21 C 5.469971 4.785529 2.599134 1.467058 1.586588 22 C 6.606103 6.171742 3.887824 2.619373 2.679692 23 C 8.505250 8.404521 6.089235 4.792488 4.887790 24 C 8.791397 8.375738 6.051004 4.834616 4.712695 25 C 10.188737 9.646712 7.336824 6.189787 5.937482 26 C 11.279646 10.865039 8.500515 7.333137 7.178845 27 C 12.569209 12.057795 9.711621 8.584607 8.344273 28 C 12.872220 12.166026 9.907470 8.852450 8.462396 29 C 11.937526 11.099114 8.936344 7.939757 7.447049 30 C 10.574413 9.795829 7.607544 6.570270 6.118007 31 C 14.267229 13.502465 11.269589 10.247533 9.816332 32 H 1.080243 3.137455 4.463136 4.870627 5.411465 33 H 3.151358 1.079550 2.875766 4.061990 4.425001 34 H 5.110620 5.455607 4.160111 2.758248 2.217531 35 H 7.341246 6.891704 6.352958 5.386899 3.813212 36 H 5.941801 4.880695 2.756758 2.175212 2.211894 37 H 9.280218 9.329029 7.030962 5.733313 5.866138 38 H 11.216716 10.978579 8.584591 7.387048 7.378421 39 H 13.423545 12.993919 10.616228 9.476010 9.294181 40 H 12.358479 11.378659 9.331486 8.420131 7.825656 41 H 9.895265 8.990006 6.913729 5.949718 5.388285 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175895 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639045 3.741728 4.075264 3.659969 2.644535 22 C 3.097967 4.146956 4.666195 4.600610 3.857443 23 C 4.748958 5.608747 6.341470 6.640814 6.123955 24 C 4.808837 5.543839 5.971840 6.149601 5.719494 25 C 6.040067 6.588579 6.824372 7.025568 6.758643 26 C 7.157939 7.707470 8.052512 8.349294 8.087566 27 C 8.343404 8.780384 8.990968 9.289887 9.131274 28 C 8.570235 8.887550 8.871182 9.091549 9.042204 29 C 7.671647 7.947016 7.781868 7.900298 7.883201 30 C 6.365248 6.746480 6.681836 6.777264 6.653734 31 C 9.925023 10.165262 10.063336 10.287574 10.313595 32 H 5.546294 6.172360 6.862307 6.520836 5.704333 33 H 5.512629 6.112470 6.000200 4.918137 3.920428 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326625 36 H 3.477819 4.395629 4.394351 3.716514 2.709002 37 H 5.579957 6.385133 7.204803 7.609470 7.135632 38 H 7.262268 7.902832 8.427223 8.776964 8.434045 39 H 9.229283 9.676605 9.957991 10.307147 10.139904 40 H 8.128536 8.298977 7.946853 7.990124 8.070889 41 H 5.772284 6.112809 5.893262 5.864445 5.762495 42 H 4.309332 5.251270 5.279072 4.282275 2.975566 43 H 4.676046 5.872338 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279688 5.973830 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270205 2.794400 29 C 6.493019 5.522044 4.950433 3.765441 2.422072 30 C 5.133343 4.137210 3.768403 2.486330 1.400068 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295025 7.319069 9.048440 9.453515 10.878656 33 H 5.002722 6.455986 8.792343 8.602999 9.779304 34 H 2.953041 3.062191 4.298920 4.661926 5.985696 35 H 4.925150 5.327568 6.757423 6.302648 6.966178 36 H 1.085130 2.130344 4.480323 3.914340 4.953607 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288208 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954119 6.157832 5.889748 4.632829 3.404753 41 H 4.485173 3.744690 4.035359 2.679222 2.147706 42 H 2.758858 4.154236 6.485826 6.219358 7.373313 43 H 3.083154 4.120394 6.095770 6.160568 7.452858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597617 12.712107 11.339836 33 H 11.050670 12.175310 12.169590 11.034326 9.786198 34 H 6.959044 8.217519 8.618591 7.865017 6.539933 35 H 8.147986 8.965649 8.753253 7.673207 6.706151 36 H 6.255366 7.325715 7.328355 6.259485 4.971789 37 H 2.922500 4.252459 5.282270 5.303551 4.304195 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736375 9.784414 8.718205 7.450020 43 H 8.519362 9.748360 10.033733 9.152586 7.834495 31 32 33 34 35 31 C 0.000000 32 H 15.004997 0.000000 33 H 13.458354 4.167036 0.000000 34 H 10.004898 5.503879 6.081098 0.000000 35 H 9.854932 7.875613 6.994371 4.191257 0.000000 36 H 8.646518 6.864666 4.863687 3.962578 5.180591 37 H 6.621871 9.745302 9.770698 5.004186 7.561235 38 H 4.582916 11.781665 11.257150 6.904009 8.592454 39 H 2.675718 14.045219 13.147579 9.022975 9.920001 40 H 2.676319 13.173719 11.220546 8.445979 7.759903 41 H 4.595836 10.704746 8.914436 6.102832 5.947779 42 H 11.093348 5.195740 2.573333 4.785475 6.273272 43 H 11.398832 4.810918 3.530602 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591552 2.279675 0.000000 39 H 8.314376 4.705801 2.453754 0.000000 40 H 6.591418 6.321138 4.956601 4.303256 0.000000 41 H 4.195587 4.776337 4.296312 4.955367 2.475281 42 H 2.491682 7.491124 8.824384 10.690387 8.998615 43 H 3.228090 6.971474 8.519715 10.598525 9.611508 41 42 43 41 H 0.000000 42 H 6.658547 0.000000 43 H 7.237188 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259077 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209748609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868254818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000010 0.000008 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1766 1273. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001355 -0.000000240 -0.000000132 2 9 -0.000000336 -0.000001669 0.000000033 3 9 -0.000001152 0.000001192 0.000000076 4 8 0.000001066 0.000000638 -0.000000102 5 1 0.000001178 0.000000781 -0.000000133 6 7 0.000000014 0.000002020 -0.000000012 7 7 0.000000747 0.000001394 -0.000000051 8 7 0.000000267 0.000001750 -0.000000055 9 7 0.000000093 -0.000000158 -0.000000019 10 7 -0.000000926 -0.000001966 0.000000084 11 6 0.000000745 0.000001711 -0.000000105 12 6 -0.000000243 0.000002063 -0.000000135 13 6 0.000000199 0.000001654 0.000000011 14 6 0.000000406 0.000000997 0.000000033 15 6 -0.000000361 0.000000133 0.000000017 16 6 0.000000017 -0.000000450 -0.000000023 17 6 -0.000000328 -0.000000949 0.000000101 18 6 -0.000001342 -0.000000865 0.000000134 19 6 -0.000001581 -0.000000042 0.000000167 20 6 -0.000001025 0.000000265 0.000000111 21 6 0.000000004 0.000000573 -0.000000075 22 6 0.000000397 0.000000097 -0.000000030 23 6 0.000001147 -0.000000749 -0.000000085 24 6 0.000000548 -0.000000542 -0.000000059 25 6 0.000000196 -0.000000893 0.000000005 26 6 0.000000636 -0.000001239 -0.000000036 27 6 0.000000351 -0.000001615 -0.000000052 28 6 -0.000000373 -0.000001434 0.000000014 29 6 -0.000000801 -0.000001046 0.000000024 30 6 -0.000000537 -0.000000769 0.000000075 31 6 -0.000000750 -0.000001661 0.000000233 32 1 0.000000994 0.000001451 -0.000000088 33 1 -0.000000742 0.000002339 0.000000032 34 1 0.000000593 -0.000000585 -0.000000039 35 1 -0.000001622 -0.000001358 0.000000159 36 1 -0.000000429 0.000000892 0.000000022 37 1 0.000001640 -0.000001055 -0.000000136 38 1 0.000001242 -0.000001264 -0.000000104 39 1 0.000000717 -0.000001772 -0.000000038 40 1 -0.000001437 -0.000001020 0.000000164 41 1 -0.000000914 -0.000000542 0.000000113 42 1 -0.000000307 0.000001895 0.000000006 43 1 0.000000652 0.000002038 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000881 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 0.000000034 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= -5.41D-11 DEPred=-5.94D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00229 0.00257 0.00940 0.01081 Eigenvalues --- 0.01226 0.01467 0.01554 0.01594 0.01809 Eigenvalues --- 0.01855 0.01897 0.02010 0.02071 0.02098 Eigenvalues --- 0.02105 0.02152 0.02159 0.02182 0.02192 Eigenvalues --- 0.02206 0.02212 0.02234 0.02279 0.02386 Eigenvalues --- 0.02452 0.02502 0.02579 0.02598 0.02770 Eigenvalues --- 0.02804 0.03596 0.04769 0.05247 0.05624 Eigenvalues --- 0.05854 0.06153 0.06645 0.07259 0.07665 Eigenvalues --- 0.08278 0.08589 0.09124 0.10248 0.12352 Eigenvalues --- 0.13145 0.14629 0.15759 0.15887 0.15963 Eigenvalues --- 0.16000 0.16007 0.16017 0.16036 0.16100 Eigenvalues --- 0.16678 0.17683 0.18209 0.19932 0.21188 Eigenvalues --- 0.21993 0.22281 0.22816 0.22952 0.23888 Eigenvalues --- 0.24088 0.24255 0.24547 0.24796 0.25003 Eigenvalues --- 0.25013 0.25348 0.25975 0.27078 0.27520 Eigenvalues --- 0.28386 0.29934 0.30659 0.30839 0.31792 Eigenvalues --- 0.32371 0.33255 0.34370 0.34850 0.34996 Eigenvalues --- 0.35045 0.35218 0.35248 0.35366 0.35416 Eigenvalues --- 0.35438 0.35491 0.35671 0.35677 0.35773 Eigenvalues --- 0.35985 0.36010 0.36446 0.40356 0.40684 Eigenvalues --- 0.42188 0.42561 0.44077 0.45819 0.46502 Eigenvalues --- 0.46653 0.47837 0.48599 0.48868 0.49876 Eigenvalues --- 0.50665 0.51156 0.52145 0.52889 0.53630 Eigenvalues --- 0.54858 0.56748 0.57794 0.58398 0.63435 Eigenvalues --- 0.65463 0.66585 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.15164435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81993 0.18007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.514288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240386 7.314398 2 9 0 -1.080636 8.017115 3.887020 3 9 0 3.943621 9.708292 4.068815 4 8 0 3.113790 5.632458 4.849641 5 1 0 3.281585 5.418361 3.910209 6 7 0 5.204498 7.488154 0.927156 7 7 0 4.348004 6.049858 2.433577 8 7 0 4.956671 7.084280 3.061648 9 7 0 2.067642 7.504426 8.474064 10 7 0 -0.542232 9.411719 15.372979 11 6 0 4.520744 6.341024 1.156779 12 6 0 5.456271 7.929043 2.149068 13 6 0 4.961088 7.153279 4.512942 14 6 0 3.563058 6.915941 5.054267 15 6 0 2.450673 8.030461 4.956282 16 6 0 1.092900 7.559637 4.618222 17 6 0 0.153875 8.435553 4.211372 18 6 0 0.396616 9.854066 4.352614 19 6 0 1.686385 10.264977 4.332921 20 6 0 2.694085 9.394446 4.473621 21 6 0 3.120418 7.537263 6.307378 22 6 0 2.339119 6.871200 7.369669 23 6 0 1.068068 5.464916 8.880165 24 6 0 1.346610 6.719938 9.346405 25 6 0 0.942620 7.281765 10.650063 26 6 0 0.409652 6.470469 11.659759 27 6 0 0.024028 7.013110 12.874837 28 6 0 0.173769 8.386757 13.098845 29 6 0 0.711756 9.207170 12.101252 30 6 0 1.091769 8.653225 10.888901 31 6 0 -0.222112 8.953564 14.356549 32 1 0 4.140535 5.702649 0.372660 33 1 0 5.982670 8.833416 2.414479 34 1 0 0.856268 6.508235 4.715143 35 1 0 -0.442575 10.492139 4.624851 36 1 0 3.766606 8.309353 6.712132 37 1 0 0.510240 4.672840 9.357718 38 1 0 0.302015 5.402377 11.507429 39 1 0 -0.386330 6.377714 13.651211 40 1 0 0.828389 10.270507 12.276935 41 1 0 1.508755 9.282373 10.111823 42 1 0 5.361600 8.118908 4.807343 43 1 0 5.603853 6.362634 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229644 0.000000 3 F 5.949970 5.304364 0.000000 4 O 2.854364 4.920004 4.232107 0.000000 5 H 3.745907 5.077699 4.343610 0.978021 0.000000 6 N 7.611236 6.967316 4.048315 4.816695 4.108557 7 N 5.598101 5.954219 4.027614 2.744972 1.927817 8 N 5.648541 6.164453 2.987657 2.949731 2.510229 9 N 2.566247 5.587081 5.270914 4.211310 5.162761 10 N 9.354015 11.582835 12.165317 11.763926 12.726491 11 C 6.850075 6.452825 4.489045 4.014824 3.157245 12 C 6.914098 6.764568 3.023122 4.249072 3.759574 13 C 4.685727 6.135179 2.785781 2.416355 2.488766 14 C 3.358686 4.913140 2.985493 1.375151 1.905477 15 C 3.723784 3.689667 2.414872 2.490283 2.933896 16 C 3.612818 2.338419 3.611810 2.802065 3.142719 17 C 4.724167 1.343247 4.000294 4.126236 4.356227 18 C 5.642030 2.402799 3.561325 5.045002 5.309826 19 C 5.842732 3.592786 2.339821 4.874907 5.119866 20 C 5.124287 4.060746 1.350447 3.803957 4.058551 21 C 2.868237 4.872088 3.225243 2.398608 3.203457 22 C 1.742210 5.013650 4.638874 2.912926 3.868701 23 C 1.714175 6.005177 7.030230 4.523072 5.440799 24 C 2.542454 6.113843 6.597551 4.952416 5.915273 25 C 3.988949 7.097398 7.629342 6.409297 7.373511 26 C 4.704784 8.064028 8.977464 7.375115 8.331294 27 C 6.080028 9.110937 10.008658 8.709570 9.670547 28 C 6.765878 9.304187 9.874192 9.180373 10.144010 29 C 6.299476 8.491320 8.672722 8.434109 9.383618 30 C 4.982986 7.358690 7.467248 7.048848 7.997611 31 C 8.196646 10.546328 11.124766 10.608453 11.571498 32 H 7.363332 6.705826 5.453945 4.593745 3.651420 33 H 7.417267 7.261198 2.767663 4.940305 4.603874 34 H 3.020696 2.591159 4.493311 2.425176 2.778112 35 H 6.287189 2.660312 4.490246 6.026173 6.334296 36 H 3.732907 5.618044 2.995912 3.325779 4.055102 37 H 2.445764 6.606331 8.069472 5.293590 6.157233 38 H 4.432043 8.174302 9.334622 7.230848 8.160628 39 H 6.776563 9.925177 11.030120 9.501257 10.452803 40 H 7.123155 8.894539 8.797385 9.049820 9.978156 41 H 4.920529 6.859592 6.529007 6.602165 7.518879 42 H 5.269689 6.508437 2.254380 3.352144 3.524807 43 H 4.697675 6.961452 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149573 0.000000 10 N 15.665466 14.235331 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188093 14.596307 13 C 3.609606 2.432524 1.452940 4.917908 12.382547 14 C 4.478258 2.869539 2.437421 3.778571 11.382361 15 C 4.910346 3.726485 3.280993 3.577460 10.925792 16 C 5.525786 4.200929 4.192566 3.977523 11.034884 17 C 6.098560 5.142258 5.120024 4.764456 11.225815 18 C 6.359798 5.811039 5.489299 5.029859 11.069126 19 C 5.629130 5.334694 4.735793 4.991499 11.295028 20 C 4.744843 4.252469 3.528431 4.468573 11.369699 21 C 5.769973 4.327317 3.756564 2.409138 9.955587 22 C 7.077924 5.392145 5.045396 1.301677 8.877465 23 C 9.189881 7.256628 7.183224 2.307308 7.767043 24 C 9.292858 7.566014 7.256958 1.377057 6.865348 25 C 10.617962 8.979135 8.586945 2.459720 5.389567 26 C 11.798940 10.040417 9.745750 3.737198 4.831670 27 C 13.031118 11.342158 10.983383 4.876941 3.509229 28 C 13.200975 11.689024 11.194548 5.074827 2.595166 29 C 12.165532 10.800688 10.209818 4.230160 3.509776 30 C 10.840124 9.427253 8.869325 2.846665 4.832414 31 C 14.558301 13.094836 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146055 33 H 2.151142 3.228109 2.128609 7.335682 14.520038 34 H 5.849460 4.196173 4.458606 4.072998 11.134428 35 H 7.388255 6.890950 6.573352 5.481246 10.802754 36 H 6.017296 4.873333 4.030272 2.576585 9.736096 37 H 10.051688 8.035443 8.076279 3.350258 7.729686 38 H 11.845969 9.956106 9.789067 4.091131 5.632943 39 H 13.942454 12.180178 11.882161 5.839034 3.491988 40 H 12.478354 11.273565 10.588496 4.863001 3.493080 41 H 10.061603 8.801475 8.150135 2.481070 5.648277 42 H 3.934258 3.308037 2.069268 4.967151 12.172069 43 H 4.155993 2.792321 2.085213 5.150368 12.513593 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644955 4.113921 2.695956 1.577706 0.000000 16 C 5.021625 5.027145 3.890898 2.589625 1.476315 17 C 5.726005 5.711834 4.984422 3.826515 2.448320 18 C 6.289934 5.844778 5.306068 4.376214 2.812313 19 C 5.789549 4.943464 4.520924 3.906185 2.442494 20 C 4.864310 3.896232 3.188052 2.689842 1.467197 21 C 5.469970 4.785524 2.599136 1.467058 1.586588 22 C 6.606101 6.171737 3.887824 2.619373 2.679695 23 C 8.505248 8.404518 6.089238 4.792489 4.887789 24 C 8.791398 8.375733 6.050999 4.834615 4.712707 25 C 10.188739 9.646705 7.336814 6.189786 5.937500 26 C 11.279646 10.865037 8.500517 7.333140 7.178854 27 C 12.569210 12.057791 9.711617 8.584608 8.344288 28 C 12.872225 12.166016 9.907453 8.852447 8.462422 29 C 11.937532 11.099098 8.936315 7.939751 7.447085 30 C 10.574419 9.795815 7.607517 6.570265 6.118041 31 C 14.267234 13.502454 11.269569 10.247530 9.816360 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151357 1.079550 2.875767 4.061983 4.424985 34 H 5.110606 5.455589 4.160109 2.758249 2.217531 35 H 7.341241 6.891687 6.352958 5.386900 3.813213 36 H 5.941801 4.880692 2.756761 2.175212 2.211893 37 H 9.280215 9.329025 7.030966 5.733314 5.866135 38 H 11.216715 10.978584 8.584606 7.387055 7.378420 39 H 13.423545 12.993918 10.616230 9.476012 9.294190 40 H 12.358487 11.378639 9.331446 8.420122 7.825700 41 H 9.895274 8.989987 6.913691 5.949709 5.388331 42 H 4.146628 2.666728 1.086057 2.177809 2.916076 43 H 3.904381 3.175901 1.092807 2.119534 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741729 4.075264 3.659966 2.644532 22 C 3.097978 4.146966 4.666200 4.600611 3.857442 23 C 4.748961 5.608749 6.341468 6.640808 6.123951 24 C 4.808864 5.543872 5.971867 6.149615 5.719502 25 C 6.040107 6.588633 6.824420 7.025597 6.758660 26 C 7.157957 7.707492 8.052531 8.349304 8.087574 27 C 8.343433 8.780423 8.991003 9.289909 9.131287 28 C 8.570292 8.887629 8.871258 9.091597 9.042230 29 C 7.671725 7.947127 7.781977 7.900368 7.883238 30 C 6.365324 6.746585 6.681938 6.777329 6.653769 31 C 9.925084 10.165349 10.063421 10.287628 10.313624 32 H 5.546285 6.172352 6.862305 6.520840 5.704337 33 H 5.512607 6.112443 6.000174 4.918114 3.920409 34 H 1.082050 2.112273 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395629 4.394348 3.716508 2.708996 37 H 5.579956 6.385130 7.204796 7.609461 7.135625 38 H 7.262261 7.902819 8.427209 8.776954 8.434042 39 H 9.229299 9.676626 9.958009 10.307158 10.139911 40 H 8.128632 8.299116 7.946994 7.990216 8.070936 41 H 5.772383 6.112947 5.893401 5.864535 5.762542 42 H 4.309333 5.251270 5.279073 4.282277 2.975567 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137208 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319068 9.048438 9.453517 10.878661 33 H 5.002715 6.455978 8.792338 8.602990 9.779292 34 H 2.953046 3.062205 4.298929 4.661957 5.985740 35 H 4.925150 5.327574 6.757419 6.302678 6.966236 36 H 1.085130 2.130342 4.480323 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288217 4.840278 2.737382 2.738096 2.162764 39 H 8.220324 6.865084 5.070636 4.653124 3.404455 40 H 6.954109 6.157828 5.889754 4.632829 3.404753 41 H 4.485162 3.744686 4.035365 2.679222 2.147707 42 H 2.758861 4.154236 6.485829 6.219352 7.373301 43 H 3.083157 4.120393 6.095774 6.160557 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227524 13.597627 12.712123 11.339850 33 H 11.050667 12.175304 12.169573 11.034300 9.786174 34 H 6.959065 8.217551 8.618650 7.865096 6.540010 35 H 8.148008 8.965692 8.753347 7.673343 6.706276 36 H 6.255369 7.325713 7.328340 6.259456 4.971760 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736372 9.784393 8.718169 7.449987 43 H 8.519360 9.748349 10.033700 9.152535 7.834448 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458335 4.167036 0.000000 34 H 10.004961 5.503865 6.081078 0.000000 35 H 9.855037 7.875611 6.994346 4.191257 0.000000 36 H 8.646501 6.864666 4.863682 3.962582 5.180589 37 H 6.621877 9.745297 9.770693 5.004190 7.561225 38 H 4.582916 11.781659 11.257158 6.904004 8.592436 39 H 2.675719 14.045218 13.147577 9.022994 9.920022 40 H 2.676320 13.173739 11.220511 8.446074 7.760081 41 H 4.595836 10.704765 8.914403 6.102929 5.947948 42 H 11.093324 5.195741 2.573334 4.785476 6.273275 43 H 11.398795 4.810916 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591568 2.279658 0.000000 39 H 8.314381 4.705796 2.453753 0.000000 40 H 6.591379 6.321149 4.956601 4.303257 0.000000 41 H 4.195541 4.776349 4.296313 4.955367 2.475280 42 H 2.491686 7.491128 8.824403 10.690391 8.998566 43 H 3.228094 6.971480 8.519736 10.598525 9.611441 41 42 43 41 H 0.000000 42 H 6.658497 0.000000 43 H 7.237123 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200992433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859498848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2163 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001213 -0.000000247 -0.000000165 2 9 -0.000000267 -0.000001685 0.000000021 3 9 -0.000001281 0.000001136 0.000000102 4 8 0.000001180 0.000000691 -0.000000155 5 1 0.000001231 0.000000776 -0.000000086 6 7 0.000000049 0.000001907 0.000000062 7 7 0.000000850 0.000001477 -0.000000242 8 7 0.000000197 0.000001844 -0.000000003 9 7 0.000000041 -0.000000179 -0.000000085 10 7 -0.000000957 -0.000001970 0.000000084 11 6 0.000000479 0.000001474 -0.000000107 12 6 -0.000000168 0.000002199 0.000000103 13 6 0.000000244 0.000001722 -0.000000037 14 6 0.000000068 0.000000582 -0.000000124 15 6 -0.000000131 0.000000547 0.000000037 16 6 -0.000000047 -0.000000441 0.000000026 17 6 -0.000000488 -0.000001061 0.000000106 18 6 -0.000001261 -0.000000927 0.000000161 19 6 -0.000001509 -0.000000033 0.000000047 20 6 -0.000001003 0.000000385 0.000000125 21 6 0.000000145 0.000000532 0.000000042 22 6 0.000000455 0.000000085 0.000000010 23 6 0.000001367 -0.000000725 -0.000000102 24 6 0.000000398 -0.000000544 -0.000000016 25 6 0.000000197 -0.000000818 0.000000016 26 6 0.000000707 -0.000001180 -0.000000115 27 6 0.000000369 -0.000001339 0.000000054 28 6 -0.000000398 -0.000001544 -0.000000023 29 6 -0.000000877 -0.000001103 0.000000170 30 6 -0.000000591 -0.000000938 0.000000039 31 6 -0.000000672 -0.000001686 0.000000165 32 1 0.000001004 0.000001427 -0.000000150 33 1 -0.000000727 0.000002420 0.000000057 34 1 0.000000573 -0.000000621 -0.000000060 35 1 -0.000001649 -0.000001303 0.000000172 36 1 -0.000000383 0.000000908 0.000000042 37 1 0.000001621 -0.000001059 -0.000000119 38 1 0.000001276 -0.000001317 -0.000000108 39 1 0.000000732 -0.000001767 -0.000000035 40 1 -0.000001469 -0.000001027 0.000000159 41 1 -0.000000914 -0.000000520 0.000000058 42 1 -0.000000327 0.000001916 -0.000000018 43 1 0.000000724 0.000002004 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000885 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 0.000000040 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= 1.14D-11 DEPred=-1.51D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00200 0.00269 0.00964 0.01070 Eigenvalues --- 0.01195 0.01465 0.01555 0.01590 0.01809 Eigenvalues --- 0.01854 0.01897 0.02006 0.02055 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02185 0.02198 Eigenvalues --- 0.02206 0.02212 0.02236 0.02284 0.02382 Eigenvalues --- 0.02453 0.02502 0.02580 0.02594 0.02785 Eigenvalues --- 0.02787 0.03594 0.04818 0.05271 0.05619 Eigenvalues --- 0.05843 0.06102 0.06644 0.07259 0.07672 Eigenvalues --- 0.08299 0.08594 0.09071 0.09836 0.12336 Eigenvalues --- 0.13010 0.14578 0.15729 0.15889 0.15964 Eigenvalues --- 0.16000 0.16006 0.16014 0.16035 0.16102 Eigenvalues --- 0.16672 0.17679 0.18189 0.20046 0.21211 Eigenvalues --- 0.21997 0.22303 0.22816 0.22957 0.23883 Eigenvalues --- 0.24076 0.24255 0.24516 0.24823 0.25001 Eigenvalues --- 0.25021 0.25379 0.25978 0.27134 0.27536 Eigenvalues --- 0.28385 0.29896 0.30627 0.30927 0.31903 Eigenvalues --- 0.32374 0.33250 0.34373 0.34840 0.34998 Eigenvalues --- 0.35051 0.35218 0.35252 0.35365 0.35416 Eigenvalues --- 0.35438 0.35484 0.35672 0.35678 0.35770 Eigenvalues --- 0.35985 0.36012 0.36428 0.40376 0.40722 Eigenvalues --- 0.42177 0.42562 0.43845 0.45818 0.46488 Eigenvalues --- 0.46657 0.47840 0.48634 0.48817 0.49888 Eigenvalues --- 0.50613 0.51099 0.52220 0.52733 0.53606 Eigenvalues --- 0.54989 0.56687 0.57745 0.58316 0.63515 Eigenvalues --- 0.65622 0.66751 1.28328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.39543931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50480701D-03 Skip linear search -- no minimum in search direction. 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 -0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.105004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728654 5.240377 7.314404 2 9 0 -1.080631 8.017136 3.887037 3 9 0 3.943636 9.708288 4.068827 4 8 0 3.113784 5.632456 4.849636 5 1 0 3.281576 5.418361 3.910203 6 7 0 5.204486 7.488154 0.927150 7 7 0 4.347990 6.049858 2.433569 8 7 0 4.956664 7.084275 3.061642 9 7 0 2.067646 7.504422 8.474064 10 7 0 -0.542257 9.411724 15.372966 11 6 0 4.520727 6.341027 1.156772 12 6 0 5.456266 7.929038 2.149063 13 6 0 4.961088 7.153268 4.512936 14 6 0 3.563060 6.915935 5.054266 15 6 0 2.450681 8.030463 4.956290 16 6 0 1.092904 7.559647 4.618235 17 6 0 0.153883 8.435568 4.211387 18 6 0 0.396632 9.854080 4.352626 19 6 0 1.686403 10.264985 4.332931 20 6 0 2.694098 9.394448 4.473631 21 6 0 3.120429 7.537256 6.307381 22 6 0 2.339128 6.871194 7.369672 23 6 0 1.068080 5.464909 8.880170 24 6 0 1.346615 6.719934 9.346406 25 6 0 0.942619 7.281763 10.650061 26 6 0 0.409676 6.470464 11.659767 27 6 0 0.024047 7.013107 12.874843 28 6 0 0.173756 8.386759 13.098837 29 6 0 0.711718 9.207176 12.101233 30 6 0 1.091737 8.653229 10.888885 31 6 0 -0.222131 8.953568 14.356538 32 1 0 4.140512 5.702657 0.372652 33 1 0 5.982670 8.833408 2.414475 34 1 0 0.856267 6.508247 4.715158 35 1 0 -0.442556 10.492157 4.624862 36 1 0 3.766624 8.309339 6.712136 37 1 0 0.510253 4.672833 9.357724 38 1 0 0.302066 5.402368 11.507448 39 1 0 -0.386291 6.377707 13.651225 40 1 0 0.828326 10.270517 12.276906 41 1 0 1.508703 9.282380 10.111800 42 1 0 5.361607 8.118894 4.807339 43 1 0 5.603851 6.362618 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229658 0.000000 3 F 5.949971 5.304366 0.000000 4 O 2.854364 4.920001 4.232106 0.000000 5 H 3.745909 5.077698 4.343611 0.978021 0.000000 6 N 7.611237 6.967313 4.048317 4.816695 4.108555 7 N 5.598101 5.954215 4.027615 2.744972 1.927816 8 N 5.648539 6.164450 2.987657 2.949730 2.510228 9 N 2.566248 5.587069 5.270909 4.211311 5.162761 10 N 9.354015 11.582801 12.165309 11.763927 12.726491 11 C 6.850076 6.452821 4.489048 4.014824 3.157244 12 C 6.914097 6.764564 3.023123 4.249071 3.759573 13 C 4.685724 6.135176 2.785780 2.416355 2.488765 14 C 3.358685 4.913138 2.985492 1.375151 1.905477 15 C 3.723789 3.689667 2.414871 2.490285 2.933899 16 C 3.612827 2.338419 3.611811 2.802064 3.142722 17 C 4.724179 1.343247 4.000296 4.126235 4.356227 18 C 5.642044 2.402799 3.561325 5.045001 5.309825 19 C 5.842744 3.592787 2.339821 4.874907 5.119867 20 C 5.124293 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225241 2.398609 3.203458 22 C 1.742210 5.013649 4.638871 2.912927 3.868702 23 C 1.714175 6.005181 7.030229 4.523072 5.440800 24 C 2.542454 6.113834 6.597546 4.952416 5.915274 25 C 3.988949 7.097380 7.629336 6.409297 7.373511 26 C 4.704784 8.064027 8.977458 7.375116 8.331295 27 C 6.080028 9.110930 10.008652 8.709570 9.670547 28 C 6.765877 9.304159 9.874185 9.180374 10.144010 29 C 6.299475 8.491274 8.672714 8.434110 9.383617 30 C 4.982985 7.358646 7.467240 7.048849 7.997611 31 C 8.196646 10.546297 11.124757 10.608454 11.571498 32 H 7.363334 6.705822 5.453949 4.593745 3.651419 33 H 7.417265 7.261195 2.767662 4.940304 4.603873 34 H 3.020702 2.591158 4.493312 2.425176 2.778116 35 H 6.287208 2.660311 4.490245 6.026174 6.334296 36 H 3.732905 5.618046 2.995910 3.325779 4.055102 37 H 2.445764 6.606337 8.069471 5.293591 6.157234 38 H 4.432043 8.174321 9.334616 7.230847 8.160629 39 H 6.776564 9.925181 11.030113 9.501258 10.452804 40 H 7.123154 8.894479 8.797376 9.049822 9.978155 41 H 4.920527 6.859531 6.528998 6.602166 7.518878 42 H 5.269685 6.508436 2.254377 3.352144 3.524805 43 H 4.697668 6.961449 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149574 0.000000 10 N 15.665464 14.235331 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400103 12 C 1.323194 2.200122 1.340159 7.188093 14.596309 13 C 3.609606 2.432524 1.452940 4.917911 12.382555 14 C 4.478259 2.869540 2.437421 3.778571 11.382361 15 C 4.910348 3.726487 3.280993 3.577453 10.925781 16 C 5.525787 4.200930 4.192565 3.977510 11.034862 17 C 6.098557 5.142255 5.120021 4.764445 11.225789 18 C 6.359792 5.811034 5.489294 5.029853 11.069105 19 C 5.629124 5.334690 4.735789 4.991496 11.295014 20 C 4.744843 4.252469 3.528429 4.468568 11.369687 21 C 5.769973 4.327317 3.756563 2.409138 9.955588 22 C 7.077924 5.392145 5.045396 1.301677 8.877465 23 C 9.189880 7.256627 7.183224 2.307308 7.767042 24 C 9.292857 7.566014 7.256959 1.377057 6.865348 25 C 10.617961 8.979135 8.586946 2.459720 5.389566 26 C 11.798939 10.040416 9.745748 3.737196 4.831670 27 C 13.031116 11.342158 10.983382 4.876940 3.509229 28 C 13.200974 11.689024 11.194550 5.074827 2.595166 29 C 12.165531 10.800688 10.209823 4.230162 3.509776 30 C 10.840123 9.427253 8.869330 2.846668 4.832414 31 C 14.558299 13.094836 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146050 33 H 2.151142 3.228109 2.128609 7.335682 14.520041 34 H 5.849464 4.196177 4.458608 4.072982 11.134403 35 H 7.388247 6.890945 6.573347 5.481243 10.802732 36 H 6.017296 4.873333 4.030270 2.576589 9.736102 37 H 10.051688 8.035443 8.076278 3.350258 7.729683 38 H 11.845967 9.956105 9.789062 4.091127 5.632943 39 H 13.942452 12.180177 11.882158 5.839032 3.491987 40 H 12.478353 11.273566 10.588504 4.863004 3.493080 41 H 10.061603 8.801476 8.150142 2.481074 5.648277 42 H 3.934258 3.308037 2.069268 4.967155 12.172078 43 H 4.155992 2.792320 2.085212 5.150376 12.513609 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644957 4.113922 2.695956 1.577707 0.000000 16 C 5.021627 5.027145 3.890897 2.589625 1.476315 17 C 5.726002 5.711831 4.984420 3.826515 2.448320 18 C 6.289928 5.844773 5.306067 4.376215 2.812313 19 C 5.789545 4.943459 4.520923 3.906187 2.442495 20 C 4.864310 3.896230 3.188052 2.689843 1.467196 21 C 5.469970 4.785523 2.599135 1.467057 1.586588 22 C 6.606102 6.171737 3.887825 2.619373 2.679694 23 C 8.505248 8.404517 6.089237 4.792488 4.887790 24 C 8.791397 8.375733 6.051002 4.834615 4.712702 25 C 10.188738 9.646705 7.336818 6.189786 5.937493 26 C 11.279645 10.865035 8.500515 7.333138 7.178851 27 C 12.569209 12.057790 9.711617 8.584607 8.344282 28 C 12.872222 12.166017 9.907459 8.852448 8.462411 29 C 11.937529 11.099102 8.936327 7.939753 7.447070 30 C 10.574417 9.795818 7.607528 6.570267 6.118027 31 C 14.267232 13.502455 11.269576 10.247531 9.816349 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061983 4.424985 34 H 5.110611 5.455592 4.160109 2.758248 2.217531 35 H 7.341234 6.891680 6.352958 5.386901 3.813214 36 H 5.941801 4.880692 2.756760 2.175211 2.211893 37 H 9.280215 9.329025 7.030965 5.733314 5.866137 38 H 11.216714 10.978579 8.584599 7.387051 7.378421 39 H 13.423545 12.993915 10.616228 9.476010 9.294187 40 H 12.358484 11.378645 9.331463 8.420126 7.825682 41 H 9.895270 8.989992 6.913707 5.949713 5.388311 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659971 2.644533 22 C 3.097974 4.146966 4.666204 4.600615 3.857442 23 C 4.748961 5.608753 6.341476 6.640816 6.123953 24 C 4.808855 5.543864 5.971865 6.149616 5.719499 25 C 6.040093 6.588619 6.824412 7.025593 6.758653 26 C 7.157953 7.707492 8.052536 8.349308 8.087571 27 C 8.343425 8.780418 8.991003 9.289909 9.131282 28 C 8.570272 8.887607 8.871241 9.091587 9.042220 29 C 7.671696 7.947090 7.781945 7.900348 7.883224 30 C 6.365295 6.746550 6.681908 6.777310 6.653755 31 C 9.925063 10.165324 10.063401 10.287615 10.313613 32 H 5.546288 6.172350 6.862299 6.520836 5.704338 33 H 5.512607 6.112440 6.000168 4.918109 3.920407 34 H 1.082050 2.112272 3.396659 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395631 4.394355 3.716515 2.708999 37 H 5.579958 6.385136 7.204806 7.609470 7.135628 38 H 7.262267 7.902833 8.427227 8.776966 8.434044 39 H 9.229296 9.676628 9.958016 10.307163 10.139909 40 H 8.128595 8.299068 7.946949 7.990186 8.070917 41 H 5.772343 6.112897 5.893354 5.864505 5.762522 42 H 4.309332 5.251269 5.279073 4.282277 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279689 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319068 9.048438 9.453517 10.878660 33 H 5.002714 6.455978 8.792337 8.602990 9.779293 34 H 2.953043 3.062197 4.298924 4.661943 5.985721 35 H 4.925157 5.327581 6.757433 6.302680 6.966230 36 H 1.085130 2.130343 4.480323 3.914336 4.953601 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288212 4.840275 2.737385 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653124 3.404455 40 H 6.954113 6.157830 5.889752 4.632829 3.404753 41 H 4.485167 3.744688 4.035362 2.679222 2.147706 42 H 2.758860 4.154237 6.485828 6.219355 7.373306 43 H 3.083156 4.120394 6.095773 6.160563 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227523 13.597624 12.712117 11.339845 33 H 11.050664 12.175302 12.169576 11.034307 9.786180 34 H 6.959056 8.217538 8.618626 7.865064 6.539978 35 H 8.148019 8.965696 8.753331 7.673308 6.706244 36 H 6.255367 7.325713 7.328346 6.259468 4.971772 37 H 2.922498 4.252459 5.282273 5.303556 4.304199 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736372 9.784401 8.718184 7.450001 43 H 8.519360 9.748352 10.033713 9.152556 7.834468 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458338 4.167036 0.000000 34 H 10.004937 5.503872 6.081079 0.000000 35 H 9.855018 7.875603 6.994339 4.191257 0.000000 36 H 8.646507 6.864667 4.863681 3.962579 5.180599 37 H 6.621875 9.745299 9.770692 5.004188 7.561241 38 H 4.582916 11.781661 11.257151 6.904007 8.592462 39 H 2.675719 14.045219 13.147573 9.022987 9.920035 40 H 2.676319 13.173732 11.220521 8.446035 7.760029 41 H 4.595836 10.704758 8.914413 6.102887 5.947896 42 H 11.093332 5.195741 2.573334 4.785475 6.273275 43 H 11.398809 4.810915 3.530610 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591560 2.279666 0.000000 39 H 8.314378 4.705799 2.453753 0.000000 40 H 6.591395 6.321144 4.956601 4.303256 0.000000 41 H 4.195561 4.776343 4.296313 4.955367 2.475281 42 H 2.491684 7.491126 8.824394 10.690388 8.998587 43 H 3.228093 6.971479 8.519726 10.598523 9.611470 41 42 43 41 H 0.000000 42 H 6.658519 0.000000 43 H 7.237152 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204091730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862598077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3451 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001239 -0.000000279 -0.000000127 2 9 -0.000000305 -0.000001675 0.000000032 3 9 -0.000001096 0.000001189 0.000000056 4 8 0.000001081 0.000000690 -0.000000101 5 1 0.000001195 0.000000779 -0.000000139 6 7 0.000000040 0.000002042 -0.000000116 7 7 0.000000876 0.000001485 -0.000000075 8 7 0.000000169 0.000001790 -0.000000126 9 7 0.000000136 -0.000000149 0.000000037 10 7 -0.000000943 -0.000001921 0.000000225 11 6 0.000000623 0.000001554 -0.000000039 12 6 -0.000000219 0.000002056 0.000000127 13 6 0.000000212 0.000001674 -0.000000036 14 6 0.000000341 0.000000864 -0.000000091 15 6 -0.000000243 0.000000079 0.000000119 16 6 -0.000000002 -0.000000475 0.000000026 17 6 -0.000000421 -0.000000949 0.000000037 18 6 -0.000001300 -0.000000761 0.000000134 19 6 -0.000001717 -0.000000182 0.000000152 20 6 -0.000001001 0.000000444 0.000000091 21 6 0.000000005 0.000000587 -0.000000043 22 6 0.000000405 0.000000112 -0.000000017 23 6 0.000001197 -0.000000732 -0.000000111 24 6 0.000000514 -0.000000581 -0.000000087 25 6 0.000000200 -0.000000892 -0.000000011 26 6 0.000000597 -0.000001251 -0.000000014 27 6 0.000000333 -0.000001316 -0.000000001 28 6 -0.000000421 -0.000001355 0.000000202 29 6 -0.000000862 -0.000001180 0.000000304 30 6 -0.000000522 -0.000000768 0.000000085 31 6 -0.000000607 -0.000001877 -0.000000302 32 1 0.000001020 0.000001438 -0.000000129 33 1 -0.000000762 0.000002382 0.000000020 34 1 0.000000591 -0.000000610 -0.000000063 35 1 -0.000001590 -0.000001364 0.000000181 36 1 -0.000000399 0.000000923 0.000000033 37 1 0.000001637 -0.000001049 -0.000000143 38 1 0.000001170 -0.000001273 -0.000000144 39 1 0.000000664 -0.000001772 -0.000000101 40 1 -0.000001357 -0.000001066 0.000000156 41 1 -0.000000840 -0.000000538 0.000000100 42 1 -0.000000327 0.000001886 -0.000000005 43 1 0.000000688 0.000002038 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000111 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 71 DE= 7.73D-12 DEPred=-4.11D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00179 0.00359 0.00966 0.01087 Eigenvalues --- 0.01217 0.01489 0.01589 0.01629 0.01810 Eigenvalues --- 0.01854 0.01897 0.02029 0.02069 0.02098 Eigenvalues --- 0.02107 0.02152 0.02159 0.02189 0.02205 Eigenvalues --- 0.02212 0.02224 0.02233 0.02281 0.02397 Eigenvalues --- 0.02450 0.02515 0.02590 0.02602 0.02788 Eigenvalues --- 0.02912 0.03625 0.05026 0.05268 0.05737 Eigenvalues --- 0.06046 0.06336 0.06831 0.07411 0.07773 Eigenvalues --- 0.08321 0.09077 0.09775 0.10054 0.12351 Eigenvalues --- 0.13183 0.14880 0.15781 0.15903 0.15966 Eigenvalues --- 0.16001 0.16008 0.16024 0.16064 0.16116 Eigenvalues --- 0.16776 0.17707 0.18218 0.20112 0.21242 Eigenvalues --- 0.22019 0.22547 0.22792 0.22951 0.23883 Eigenvalues --- 0.24087 0.24280 0.24574 0.24895 0.25009 Eigenvalues --- 0.25042 0.25420 0.25993 0.27308 0.27959 Eigenvalues --- 0.28792 0.30108 0.30816 0.31526 0.32299 Eigenvalues --- 0.32694 0.33263 0.34426 0.34888 0.35021 Eigenvalues --- 0.35087 0.35218 0.35259 0.35366 0.35424 Eigenvalues --- 0.35463 0.35509 0.35690 0.35751 0.35785 Eigenvalues --- 0.35987 0.36028 0.36641 0.40377 0.41073 Eigenvalues --- 0.42285 0.42579 0.44254 0.45821 0.46616 Eigenvalues --- 0.46705 0.47859 0.48699 0.49031 0.49944 Eigenvalues --- 0.50995 0.51258 0.52609 0.53260 0.53748 Eigenvalues --- 0.55999 0.56751 0.58024 0.58961 0.63709 Eigenvalues --- 0.65644 0.69940 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.21859250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09674 0.90326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.170498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240385 7.314399 2 9 0 -1.080633 8.017115 3.887014 3 9 0 3.943624 9.708292 4.068821 4 8 0 3.113789 5.632458 4.849641 5 1 0 3.281585 5.418361 3.910209 6 7 0 5.204496 7.488155 0.927156 7 7 0 4.348002 6.049859 2.433577 8 7 0 4.956669 7.084281 3.061649 9 7 0 2.067640 7.504426 8.474064 10 7 0 -0.542230 9.411718 15.372980 11 6 0 4.520742 6.341025 1.156779 12 6 0 5.456269 7.929044 2.149069 13 6 0 4.961088 7.153278 4.512943 14 6 0 3.563058 6.915940 5.054268 15 6 0 2.450673 8.030462 4.956283 16 6 0 1.092901 7.559638 4.618223 17 6 0 0.153877 8.435554 4.211369 18 6 0 0.396618 9.854067 4.352608 19 6 0 1.686387 10.264978 4.332917 20 6 0 2.694087 9.394446 4.473622 21 6 0 3.120418 7.537262 6.307379 22 6 0 2.339118 6.871200 7.369669 23 6 0 1.068067 5.464915 8.880166 24 6 0 1.346609 6.719938 9.346405 25 6 0 0.942619 7.281765 10.650063 26 6 0 0.409654 6.470469 11.659760 27 6 0 0.024031 7.013109 12.874839 28 6 0 0.173769 8.386757 13.098846 29 6 0 0.711753 9.207171 12.101251 30 6 0 1.091765 8.653226 10.888900 31 6 0 -0.222110 8.953563 14.356550 32 1 0 4.140533 5.702650 0.372659 33 1 0 5.982668 8.833416 2.414480 34 1 0 0.856268 6.508237 4.715145 35 1 0 -0.442574 10.492140 4.624840 36 1 0 3.766607 8.309351 6.712134 37 1 0 0.510240 4.672839 9.357719 38 1 0 0.302019 5.402376 11.507431 39 1 0 -0.386324 6.377712 13.651214 40 1 0 0.828384 10.270507 12.276934 41 1 0 1.508748 9.282374 10.111821 42 1 0 5.361600 8.118906 4.807344 43 1 0 5.603852 6.362632 4.907858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229647 0.000000 3 F 5.949969 5.304365 0.000000 4 O 2.854364 4.920002 4.232107 0.000000 5 H 3.745908 5.077697 4.343611 0.978021 0.000000 6 N 7.611236 6.967310 4.048317 4.816695 4.108556 7 N 5.598101 5.954214 4.027615 2.744972 1.927817 8 N 5.648541 6.164449 2.987657 2.949731 2.510229 9 N 2.566247 5.587084 5.270911 4.211310 5.162761 10 N 9.354015 11.582841 12.165314 11.763926 12.726492 11 C 6.850075 6.452819 4.489047 4.014824 3.157245 12 C 6.914098 6.764563 3.023123 4.249071 3.759573 13 C 4.685727 6.135177 2.785781 2.416355 2.488766 14 C 3.358686 4.913139 2.985492 1.375151 1.905477 15 C 3.723784 3.689667 2.414872 2.490284 2.933897 16 C 3.612819 2.338419 3.611811 2.802064 3.142719 17 C 4.724169 1.343247 4.000295 4.126235 4.356226 18 C 5.642034 2.402799 3.561324 5.045001 5.309824 19 C 5.842735 3.592787 2.339821 4.874907 5.119866 20 C 5.124288 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225241 2.398608 3.203457 22 C 1.742210 5.013652 4.638872 2.912926 3.868702 23 C 1.714175 6.005181 7.030228 4.523072 5.440800 24 C 2.542454 6.113847 6.597548 4.952416 5.915274 25 C 3.988949 7.097402 7.629339 6.409297 7.373511 26 C 4.704784 8.064034 8.977461 7.375116 8.331294 27 C 6.080028 9.110945 10.008655 8.709570 9.670547 28 C 6.765878 9.304193 9.874189 9.180374 10.144010 29 C 6.299476 8.491323 8.672718 8.434109 9.383618 30 C 4.982986 7.358692 7.467244 7.048848 7.997611 31 C 8.196646 10.546335 11.124762 10.608454 11.571499 32 H 7.363333 6.705819 5.453948 4.593745 3.651420 33 H 7.417266 7.261194 2.767662 4.940304 4.603874 34 H 3.020695 2.591158 4.493312 2.425176 2.778113 35 H 6.287195 2.660311 4.490245 6.026173 6.334295 36 H 3.732907 5.618046 2.995909 3.325779 4.055102 37 H 2.445764 6.606335 8.069470 5.293591 6.157233 38 H 4.432043 8.174310 9.334619 7.230848 8.160629 39 H 6.776564 9.925186 11.030117 9.501257 10.452804 40 H 7.123155 8.894542 8.797381 9.049821 9.978156 41 H 4.920528 6.859592 6.529003 6.602165 7.518879 42 H 5.269689 6.508436 2.254379 3.352144 3.524806 43 H 4.697675 6.961450 3.828026 2.595564 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149573 0.000000 10 N 15.665465 14.235331 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188092 14.596306 13 C 3.609606 2.432524 1.452940 4.917908 12.382547 14 C 4.478258 2.869540 2.437421 3.778571 11.382360 15 C 4.910346 3.726485 3.280993 3.577459 10.925792 16 C 5.525784 4.200928 4.192564 3.977522 11.034884 17 C 6.098555 5.142254 5.120020 4.764458 11.225820 18 C 6.359792 5.811034 5.489295 5.029863 11.069133 19 C 5.629125 5.334691 4.735790 4.991503 11.295033 20 C 4.744842 4.252469 3.528429 4.468573 11.369699 21 C 5.769972 4.327317 3.756564 2.409138 9.955587 22 C 7.077923 5.392145 5.045396 1.301677 8.877465 23 C 9.189880 7.256628 7.183224 2.307308 7.767043 24 C 9.292857 7.566014 7.256958 1.377057 6.865348 25 C 10.617961 8.979136 8.586945 2.459720 5.389567 26 C 11.798940 10.040416 9.745749 3.737198 4.831670 27 C 13.031117 11.342158 10.983382 4.876941 3.509229 28 C 13.200974 11.689024 11.194548 5.074826 2.595166 29 C 12.165531 10.800688 10.209818 4.230160 3.509776 30 C 10.840124 9.427253 8.869325 2.846666 4.832414 31 C 14.558300 13.094836 12.565380 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146055 33 H 2.151142 3.228109 2.128609 7.335681 14.520036 34 H 5.849460 4.196173 4.458606 4.072995 11.134427 35 H 7.388247 6.890945 6.573348 5.481253 10.802766 36 H 6.017296 4.873333 4.030271 2.576585 9.736096 37 H 10.051688 8.035443 8.076279 3.350258 7.729686 38 H 11.845968 9.956106 9.789066 4.091130 5.632943 39 H 13.942453 12.180178 11.882160 5.839033 3.491987 40 H 12.478353 11.273565 10.588496 4.863001 3.493080 41 H 10.061603 8.801475 8.150135 2.481070 5.648277 42 H 3.934258 3.308037 2.069268 4.967152 12.172068 43 H 4.155993 2.792321 2.085213 5.150370 12.513594 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644956 4.113921 2.695956 1.577706 0.000000 16 C 5.021624 5.027143 3.890897 2.589625 1.476315 17 C 5.726001 5.711829 4.984421 3.826515 2.448320 18 C 6.289928 5.844773 5.306067 4.376214 2.812313 19 C 5.789545 4.943460 4.520923 3.906186 2.442495 20 C 4.864309 3.896230 3.188052 2.689842 1.467196 21 C 5.469970 4.785523 2.599136 1.467057 1.586588 22 C 6.606101 6.171737 3.887824 2.619373 2.679695 23 C 8.505248 8.404517 6.089238 4.792489 4.887789 24 C 8.791398 8.375732 6.051000 4.834615 4.712706 25 C 10.188739 9.646704 7.336814 6.189786 5.937500 26 C 11.279646 10.865036 8.500516 7.333139 7.178854 27 C 12.569210 12.057790 9.711616 8.584608 8.344287 28 C 12.872224 12.166015 9.907453 8.852447 8.462421 29 C 11.937532 11.099098 8.936316 7.939751 7.447084 30 C 10.574419 9.795815 7.607518 6.570265 6.118040 31 C 14.267234 13.502453 11.269569 10.247530 9.816359 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061983 4.424984 34 H 5.110606 5.455589 4.160109 2.758249 2.217531 35 H 7.341234 6.891681 6.352958 5.386901 3.813213 36 H 5.941801 4.880692 2.756760 2.175212 2.211893 37 H 9.280215 9.329025 7.030966 5.733314 5.866136 38 H 11.216715 10.978583 8.584605 7.387054 7.378421 39 H 13.423545 12.993917 10.616229 9.476012 9.294190 40 H 12.358486 11.378639 9.331448 8.420123 7.825698 41 H 9.895273 8.989986 6.913692 5.949710 5.388328 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904381 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075266 3.659969 2.644533 22 C 3.097977 4.146968 4.666204 4.600614 3.857443 23 C 4.748962 5.608753 6.341473 6.640813 6.123951 24 C 4.808864 5.543874 5.971872 6.149619 5.719502 25 C 6.040107 6.588636 6.824426 7.025602 6.758659 26 C 7.157958 7.707497 8.052538 8.349310 8.087574 27 C 8.343434 8.780429 8.991011 9.289914 9.131287 28 C 8.570292 8.887633 8.871265 9.091602 9.042230 29 C 7.671724 7.947129 7.781982 7.900372 7.883238 30 C 6.365322 6.746587 6.681943 6.777332 6.653768 31 C 9.925085 10.165353 10.063428 10.287633 10.313624 32 H 5.546284 6.172348 6.862299 6.520837 5.704337 33 H 5.512605 6.112439 6.000169 4.918110 3.920407 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395631 4.394352 3.716512 2.708997 37 H 5.579957 6.385134 7.204801 7.609466 7.135626 38 H 7.262263 7.902825 8.427217 8.776960 8.434043 39 H 9.229301 9.676632 9.958018 10.307164 10.139912 40 H 8.128631 8.299117 7.946998 7.990219 8.070935 41 H 5.772381 6.112947 5.893403 5.864537 5.762541 42 H 4.309332 5.251270 5.279073 4.282277 2.975568 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319068 9.048438 9.453518 10.878662 33 H 5.002714 6.455978 8.792337 8.602989 9.779291 34 H 2.953045 3.062203 4.298928 4.661955 5.985738 35 H 4.925155 5.327580 6.757427 6.302687 6.966245 36 H 1.085130 2.130342 4.480323 3.914334 4.953598 37 H 4.931788 3.482804 1.080098 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157829 5.889753 4.632829 3.404753 41 H 4.485162 3.744686 4.035364 2.679222 2.147706 42 H 2.758860 4.154237 6.485829 6.219353 7.373301 43 H 3.083157 4.120393 6.095774 6.160559 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597627 12.712122 11.339850 33 H 11.050666 12.175302 12.169572 11.034300 9.786173 34 H 6.959064 8.217550 8.618648 7.865094 6.540007 35 H 8.148020 8.965705 8.753359 7.673352 6.706284 36 H 6.255368 7.325712 7.328340 6.259457 4.971761 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736371 9.784393 8.718170 7.449988 43 H 8.519360 9.748349 10.033701 9.152537 7.834450 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458334 4.167036 0.000000 34 H 10.004960 5.503866 6.081077 0.000000 35 H 9.855049 7.875603 6.994340 4.191257 0.000000 36 H 8.646501 6.864666 4.863681 3.962581 5.180595 37 H 6.621877 9.745298 9.770693 5.004190 7.561234 38 H 4.582916 11.781659 11.257156 6.904005 8.592449 39 H 2.675719 14.045219 13.147576 9.022994 9.920036 40 H 2.676319 13.173739 11.220511 8.446071 7.760089 41 H 4.595836 10.704765 8.914403 6.102924 5.947953 42 H 11.093323 5.195741 2.573334 4.785475 6.273276 43 H 11.398796 4.810915 3.530611 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279659 0.000000 39 H 8.314380 4.705797 2.453753 0.000000 40 H 6.591380 6.321149 4.956601 4.303257 0.000000 41 H 4.195543 4.776348 4.296313 4.955367 2.475281 42 H 2.491686 7.491127 8.824402 10.690390 8.998567 43 H 3.228094 6.971481 8.519735 10.598524 9.611444 41 42 43 41 H 0.000000 42 H 6.658499 0.000000 43 H 7.237127 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200853086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859359510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3330 1224. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000000285 -0.000000125 2 9 -0.000000233 -0.000001655 0.000000056 3 9 -0.000001245 0.000001131 0.000000107 4 8 0.000001116 0.000000712 -0.000000152 5 1 0.000001213 0.000000807 -0.000000082 6 7 0.000000056 0.000002044 -0.000000062 7 7 0.000000848 0.000001457 -0.000000109 8 7 0.000000185 0.000001778 -0.000000125 9 7 0.000000075 -0.000000128 0.000000007 10 7 -0.000000958 -0.000001941 0.000000141 11 6 0.000000577 0.000001570 0.000000011 12 6 -0.000000202 0.000002079 0.000000060 13 6 0.000000251 0.000001729 -0.000000071 14 6 0.000000200 0.000000558 -0.000000108 15 6 -0.000000122 0.000000475 0.000000041 16 6 -0.000000026 -0.000000489 0.000000052 17 6 -0.000000584 -0.000001032 0.000000048 18 6 -0.000001288 -0.000000838 0.000000136 19 6 -0.000001490 -0.000000147 0.000000124 20 6 -0.000001018 0.000000434 0.000000056 21 6 0.000000072 0.000000586 0.000000019 22 6 0.000000408 0.000000069 -0.000000029 23 6 0.000001283 -0.000000704 -0.000000118 24 6 0.000000449 -0.000000595 -0.000000021 25 6 0.000000212 -0.000000844 -0.000000017 26 6 0.000000703 -0.000001233 -0.000000066 27 6 0.000000372 -0.000001393 0.000000045 28 6 -0.000000412 -0.000001456 0.000000071 29 6 -0.000000886 -0.000001093 0.000000166 30 6 -0.000000589 -0.000000860 0.000000038 31 6 -0.000000662 -0.000001760 0.000000008 32 1 0.000001005 0.000001442 -0.000000131 33 1 -0.000000744 0.000002388 0.000000037 34 1 0.000000584 -0.000000641 -0.000000053 35 1 -0.000001643 -0.000001325 0.000000172 36 1 -0.000000388 0.000000910 0.000000043 37 1 0.000001635 -0.000001045 -0.000000137 38 1 0.000001255 -0.000001293 -0.000000109 39 1 0.000000727 -0.000001775 -0.000000056 40 1 -0.000001448 -0.000001032 0.000000147 41 1 -0.000000910 -0.000000524 0.000000080 42 1 -0.000000331 0.000001900 -0.000000007 43 1 0.000000697 0.000002020 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000882 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 0.000000023 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 72 DE= -1.77D-11 DEPred=-5.17D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00184 0.00297 0.00732 0.01050 Eigenvalues --- 0.01131 0.01425 0.01520 0.01589 0.01809 Eigenvalues --- 0.01852 0.01895 0.01941 0.02056 0.02086 Eigenvalues --- 0.02100 0.02119 0.02152 0.02160 0.02191 Eigenvalues --- 0.02205 0.02212 0.02235 0.02281 0.02380 Eigenvalues --- 0.02452 0.02507 0.02555 0.02594 0.02737 Eigenvalues --- 0.02809 0.03498 0.04229 0.05282 0.05679 Eigenvalues --- 0.05835 0.06283 0.06670 0.07195 0.07611 Eigenvalues --- 0.08305 0.08907 0.09329 0.09917 0.12153 Eigenvalues --- 0.13095 0.14370 0.15675 0.15888 0.15961 Eigenvalues --- 0.15998 0.16004 0.16014 0.16045 0.16097 Eigenvalues --- 0.16682 0.17648 0.18212 0.20070 0.21170 Eigenvalues --- 0.21949 0.22297 0.22691 0.22960 0.23855 Eigenvalues --- 0.24062 0.24238 0.24419 0.24851 0.24987 Eigenvalues --- 0.25010 0.25387 0.25957 0.26883 0.27780 Eigenvalues --- 0.28644 0.29491 0.30578 0.31166 0.31794 Eigenvalues --- 0.32435 0.33232 0.34312 0.34830 0.35003 Eigenvalues --- 0.35035 0.35215 0.35262 0.35366 0.35390 Eigenvalues --- 0.35428 0.35487 0.35646 0.35688 0.35764 Eigenvalues --- 0.35985 0.36006 0.36251 0.40178 0.40629 Eigenvalues --- 0.42137 0.42560 0.44018 0.45788 0.46140 Eigenvalues --- 0.46649 0.47847 0.48344 0.48648 0.49837 Eigenvalues --- 0.50264 0.51235 0.52347 0.52895 0.53681 Eigenvalues --- 0.55243 0.56721 0.57779 0.58339 0.63619 Eigenvalues --- 0.65662 0.66884 1.28127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.67616823D-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: 0.94838 0.05162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 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D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.154784D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728640 5.240385 7.314399 2 9 0 -1.080633 8.017115 3.887017 3 9 0 3.943624 9.708292 4.068821 4 8 0 3.113790 5.632458 4.849641 5 1 0 3.281585 5.418361 3.910208 6 7 0 5.204493 7.488156 0.927156 7 7 0 4.348003 6.049858 2.433576 8 7 0 4.956669 7.084281 3.061648 9 7 0 2.067643 7.504425 8.474065 10 7 0 -0.542232 9.411719 15.372979 11 6 0 4.520741 6.341025 1.156779 12 6 0 5.456267 7.929045 2.149068 13 6 0 4.961088 7.153278 4.512942 14 6 0 3.563059 6.915940 5.054268 15 6 0 2.450674 8.030462 4.956284 16 6 0 1.092902 7.559638 4.618225 17 6 0 0.153878 8.435554 4.211371 18 6 0 0.396619 9.854067 4.352609 19 6 0 1.686388 10.264978 4.332918 20 6 0 2.694087 9.394446 4.473623 21 6 0 3.120420 7.537262 6.307379 22 6 0 2.339120 6.871199 7.369670 23 6 0 1.068068 5.464915 8.880166 24 6 0 1.346610 6.719937 9.346405 25 6 0 0.942620 7.281765 10.650063 26 6 0 0.409654 6.470469 11.659760 27 6 0 0.024030 7.013110 12.874839 28 6 0 0.173768 8.386757 13.098845 29 6 0 0.711753 9.207171 12.101251 30 6 0 1.091765 8.653225 10.888900 31 6 0 -0.222112 8.953564 14.356549 32 1 0 4.140531 5.702651 0.372659 33 1 0 5.982665 8.833418 2.414479 34 1 0 0.856269 6.508237 4.715148 35 1 0 -0.442573 10.492141 4.624841 36 1 0 3.766610 8.309350 6.712134 37 1 0 0.510239 4.672840 9.357718 38 1 0 0.302019 5.402376 11.507431 39 1 0 -0.386326 6.377713 13.651214 40 1 0 0.828383 10.270508 12.276933 41 1 0 1.508749 9.282374 10.111821 42 1 0 5.361601 8.118906 4.807343 43 1 0 5.603853 6.362631 4.907857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229645 0.000000 3 F 5.949968 5.304366 0.000000 4 O 2.854364 4.920001 4.232107 0.000000 5 H 3.745908 5.077697 4.343611 0.978021 0.000000 6 N 7.611236 6.967308 4.048315 4.816694 4.108556 7 N 5.598102 5.954215 4.027615 2.744972 1.927817 8 N 5.648541 6.164448 2.987657 2.949731 2.510228 9 N 2.566247 5.587083 5.270911 4.211310 5.162761 10 N 9.354015 11.582837 12.165313 11.763926 12.726492 11 C 6.850075 6.452819 4.489047 4.014824 3.157244 12 C 6.914097 6.764561 3.023121 4.249071 3.759573 13 C 4.685728 6.135176 2.785780 2.416355 2.488765 14 C 3.358686 4.913139 2.985492 1.375151 1.905477 15 C 3.723784 3.689667 2.414872 2.490284 2.933898 16 C 3.612818 2.338419 3.611811 2.802064 3.142720 17 C 4.724168 1.343247 4.000295 4.126235 4.356226 18 C 5.642033 2.402799 3.561324 5.045001 5.309824 19 C 5.842735 3.592787 2.339821 4.874907 5.119866 20 C 5.124287 4.060746 1.350447 3.803957 4.058551 21 C 2.868237 4.872090 3.225241 2.398608 3.203458 22 C 1.742210 5.013652 4.638872 2.912927 3.868702 23 C 1.714175 6.005179 7.030228 4.523072 5.440800 24 C 2.542454 6.113845 6.597548 4.952416 5.915274 25 C 3.988949 7.097399 7.629338 6.409297 7.373511 26 C 4.704784 8.064031 8.977460 7.375116 8.331295 27 C 6.080028 9.110941 10.008655 8.709570 9.670547 28 C 6.765878 9.304189 9.874188 9.180374 10.144010 29 C 6.299476 8.491320 8.672718 8.434109 9.383618 30 C 4.982986 7.358689 7.467244 7.048849 7.997612 31 C 8.196646 10.546331 11.124761 10.608454 11.571499 32 H 7.363333 6.705819 5.453948 4.593745 3.651420 33 H 7.417266 7.261191 2.767660 4.940304 4.603873 34 H 3.020693 2.591158 4.493312 2.425176 2.778114 35 H 6.287196 2.660311 4.490245 6.026173 6.334295 36 H 3.732907 5.618047 2.995910 3.325779 4.055102 37 H 2.445764 6.606332 8.069470 5.293591 6.157234 38 H 4.432043 8.174307 9.334619 7.230848 8.160629 39 H 6.776564 9.925182 11.030116 9.501258 10.452804 40 H 7.123155 8.894538 8.797381 9.049821 9.978156 41 H 4.920528 6.859589 6.529002 6.602165 7.518879 42 H 5.269689 6.508436 2.254378 3.352144 3.524806 43 H 4.697676 6.961449 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149573 0.000000 10 N 15.665464 14.235331 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400104 12 C 1.323194 2.200122 1.340159 7.188092 14.596305 13 C 3.609606 2.432524 1.452940 4.917909 12.382548 14 C 4.478258 2.869540 2.437421 3.778571 11.382360 15 C 4.910345 3.726486 3.280993 3.577458 10.925790 16 C 5.525784 4.200929 4.192564 3.977521 11.034881 17 C 6.098553 5.142254 5.120020 4.764458 11.225817 18 C 6.359789 5.811035 5.489294 5.029864 11.069131 19 C 5.629122 5.334691 4.735789 4.991503 11.295032 20 C 4.744840 4.252469 3.528429 4.468573 11.369698 21 C 5.769972 4.327317 3.756564 2.409138 9.955587 22 C 7.077923 5.392145 5.045396 1.301677 8.877465 23 C 9.189880 7.256628 7.183224 2.307308 7.767042 24 C 9.292857 7.566014 7.256958 1.377057 6.865348 25 C 10.617961 8.979136 8.586945 2.459720 5.389566 26 C 11.798939 10.040417 9.745750 3.737198 4.831670 27 C 13.031117 11.342158 10.983383 4.876941 3.509228 28 C 13.200974 11.689024 11.194548 5.074826 2.595166 29 C 12.165530 10.800688 10.209818 4.230160 3.509776 30 C 10.840123 9.427253 8.869325 2.846666 4.832414 31 C 14.558299 13.094836 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146054 33 H 2.151142 3.228109 2.128609 7.335680 14.520035 34 H 5.849460 4.196175 4.458606 4.072993 11.134423 35 H 7.388244 6.890945 6.573347 5.481255 10.802764 36 H 6.017295 4.873333 4.030271 2.576586 9.736096 37 H 10.051687 8.035444 8.076279 3.350258 7.729685 38 H 11.845968 9.956107 9.789066 4.091130 5.632943 39 H 13.942453 12.180178 11.882160 5.839033 3.491987 40 H 12.478352 11.273565 10.588496 4.863001 3.493080 41 H 10.061602 8.801475 8.150135 2.481070 5.648277 42 H 3.934258 3.308037 2.069268 4.967152 12.172069 43 H 4.155993 2.792320 2.085213 5.150370 12.513596 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644956 4.113920 2.695956 1.577707 0.000000 16 C 5.021624 5.027142 3.890897 2.589625 1.476315 17 C 5.726000 5.711828 4.984420 3.826515 2.448320 18 C 6.289926 5.844770 5.306067 4.376215 2.812313 19 C 5.789544 4.943457 4.520923 3.906187 2.442495 20 C 4.864309 3.896228 3.188051 2.689842 1.467196 21 C 5.469969 4.785522 2.599136 1.467057 1.586588 22 C 6.606101 6.171736 3.887825 2.619373 2.679695 23 C 8.505247 8.404517 6.089238 4.792489 4.887789 24 C 8.791397 8.375732 6.051000 4.834615 4.712706 25 C 10.188738 9.646704 7.336815 6.189786 5.937499 26 C 11.279646 10.865036 8.500517 7.333139 7.178853 27 C 12.569210 12.057790 9.711617 8.584608 8.344286 28 C 12.872224 12.166015 9.907454 8.852447 8.462420 29 C 11.937531 11.099097 8.936317 7.939751 7.447082 30 C 10.574418 9.795814 7.607519 6.570265 6.118038 31 C 14.267234 13.502452 11.269569 10.247530 9.816358 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110607 5.455588 4.160109 2.758249 2.217531 35 H 7.341233 6.891678 6.352958 5.386901 3.813214 36 H 5.941800 4.880691 2.756760 2.175212 2.211894 37 H 9.280215 9.329025 7.030966 5.733314 5.866135 38 H 11.216715 10.978583 8.584606 7.387054 7.378420 39 H 13.423545 12.993917 10.616230 9.476012 9.294189 40 H 12.358486 11.378638 9.331448 8.420123 7.825697 41 H 9.895273 8.989986 6.913693 5.949710 5.388327 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904381 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075267 3.659970 2.644533 22 C 3.097977 4.146968 4.666205 4.600615 3.857443 23 C 4.748960 5.608751 6.341472 6.640812 6.123951 24 C 4.808862 5.543873 5.971872 6.149619 5.719502 25 C 6.040105 6.588634 6.824425 7.025601 6.758659 26 C 7.157956 7.707495 8.052537 8.349309 8.087573 27 C 8.343432 8.780426 8.991010 9.289914 9.131287 28 C 8.570289 8.887631 8.871263 9.091601 9.042229 29 C 7.671722 7.947127 7.781981 7.900371 7.883237 30 C 6.365320 6.746585 6.681942 6.777331 6.653767 31 C 9.925082 10.165350 10.063426 10.287632 10.313623 32 H 5.546285 6.172348 6.862298 6.520836 5.704337 33 H 5.512603 6.112436 6.000165 4.918106 3.920404 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477821 4.395631 4.394354 3.716513 2.708998 37 H 5.579955 6.385131 7.204800 7.609465 7.135625 38 H 7.262261 7.902823 8.427216 8.776959 8.434042 39 H 9.229298 9.676630 9.958016 10.307163 10.139911 40 H 8.128628 8.299115 7.946996 7.990218 8.070935 41 H 5.772378 6.112945 5.893402 5.864537 5.762540 42 H 4.309332 5.251269 5.279073 4.282277 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319068 9.048438 9.453517 10.878661 33 H 5.002713 6.455977 8.792336 8.602988 9.779290 34 H 2.953045 3.062202 4.298925 4.661952 5.985735 35 H 4.925156 5.327581 6.757427 6.302687 6.966245 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931788 3.482805 1.080098 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157829 5.889753 4.632829 3.404753 41 H 4.485162 3.744686 4.035364 2.679222 2.147706 42 H 2.758860 4.154237 6.485829 6.219353 7.373302 43 H 3.083157 4.120394 6.095776 6.160560 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227524 13.597627 12.712122 11.339849 33 H 11.050665 12.175302 12.169571 11.034299 9.786172 34 H 6.959061 8.217547 8.618644 7.865090 6.540004 35 H 8.148020 8.965704 8.753358 7.673351 6.706283 36 H 6.255369 7.325713 7.328341 6.259458 4.971762 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736372 9.784394 8.718170 7.449988 43 H 8.519362 9.748351 10.033703 9.152539 7.834451 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458333 4.167036 0.000000 34 H 10.004956 5.503867 6.081075 0.000000 35 H 9.855048 7.875602 6.994336 4.191257 0.000000 36 H 8.646502 6.864666 4.863680 3.962581 5.180597 37 H 6.621876 9.745298 9.770692 5.004187 7.561233 38 H 4.582916 11.781659 11.257156 6.904002 8.592448 39 H 2.675719 14.045218 13.147575 9.022990 9.920035 40 H 2.676319 13.173738 11.220510 8.446068 7.760088 41 H 4.595836 10.704764 8.914402 6.102922 5.947953 42 H 11.093324 5.195741 2.573333 4.785475 6.273275 43 H 11.398797 4.810915 3.530611 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279659 0.000000 39 H 8.314380 4.705797 2.453753 0.000000 40 H 6.591381 6.321148 4.956601 4.303257 0.000000 41 H 4.195544 4.776348 4.296313 4.955367 2.475281 42 H 2.491685 7.491128 8.824402 10.690391 8.998568 43 H 3.228094 6.971482 8.519736 10.598526 9.611446 41 42 43 41 H 0.000000 42 H 6.658500 0.000000 43 H 7.237128 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201895169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860401571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1888 64. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000000323 -0.000000140 2 9 -0.000000290 -0.000001683 -0.000000023 3 9 -0.000001035 0.000001197 0.000000039 4 8 0.000001167 0.000000684 -0.000000048 5 1 0.000001205 0.000000758 -0.000000164 6 7 0.000000212 0.000001880 0.000000021 7 7 0.000000645 0.000001570 -0.000000169 8 7 0.000000196 0.000001879 -0.000000038 9 7 -0.000000054 -0.000000145 -0.000000075 10 7 -0.000000846 -0.000002004 0.000000093 11 6 0.000000567 0.000001523 -0.000000120 12 6 -0.000000130 0.000002068 0.000000071 13 6 0.000000145 0.000001698 0.000000001 14 6 0.000000192 0.000000885 -0.000000122 15 6 -0.000000209 0.000000120 -0.000000005 16 6 0.000000010 -0.000000470 0.000000001 17 6 -0.000000396 -0.000000930 0.000000091 18 6 -0.000001268 -0.000000856 0.000000192 19 6 -0.000001769 -0.000000049 0.000000109 20 6 -0.000001097 0.000000373 0.000000215 21 6 0.000000056 0.000000526 -0.000000004 22 6 0.000000400 0.000000145 0.000000031 23 6 0.000001318 -0.000000754 -0.000000097 24 6 0.000000504 -0.000000502 -0.000000069 25 6 0.000000146 -0.000000867 0.000000009 26 6 0.000000672 -0.000001210 -0.000000090 27 6 0.000000405 -0.000001503 -0.000000012 28 6 -0.000000367 -0.000001465 0.000000012 29 6 -0.000000853 -0.000001071 0.000000108 30 6 -0.000000586 -0.000000857 0.000000025 31 6 -0.000000793 -0.000001631 0.000000234 32 1 0.000001008 0.000001441 -0.000000133 33 1 -0.000000719 0.000002366 0.000000034 34 1 0.000000593 -0.000000576 -0.000000082 35 1 -0.000001581 -0.000001365 0.000000181 36 1 -0.000000408 0.000000924 0.000000030 37 1 0.000001668 -0.000001070 -0.000000118 38 1 0.000001257 -0.000001279 -0.000000103 39 1 0.000000736 -0.000001780 -0.000000019 40 1 -0.000001444 -0.000001024 0.000000163 41 1 -0.000000916 -0.000000530 0.000000075 42 1 -0.000000325 0.000001893 -0.000000012 43 1 0.000000707 0.000002014 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000098 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 73 Trust test= 0.00D+00 RLast= 6.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00228 0.00273 0.00954 0.00976 Eigenvalues --- 0.01156 0.01466 0.01549 0.01608 0.01815 Eigenvalues --- 0.01854 0.01911 0.01969 0.02059 0.02102 Eigenvalues --- 0.02120 0.02152 0.02160 0.02176 0.02197 Eigenvalues --- 0.02212 0.02212 0.02233 0.02283 0.02354 Eigenvalues --- 0.02454 0.02489 0.02567 0.02617 0.02710 Eigenvalues --- 0.02849 0.03603 0.04590 0.05227 0.05706 Eigenvalues --- 0.05916 0.06176 0.06512 0.07337 0.07684 Eigenvalues --- 0.08247 0.09011 0.09158 0.09961 0.12309 Eigenvalues --- 0.12957 0.14761 0.15757 0.15895 0.15963 Eigenvalues --- 0.16000 0.16006 0.16021 0.16046 0.16094 Eigenvalues --- 0.16631 0.17693 0.18168 0.20118 0.21154 Eigenvalues --- 0.21994 0.22289 0.22845 0.22961 0.23873 Eigenvalues --- 0.24075 0.24267 0.24521 0.24767 0.24970 Eigenvalues --- 0.25009 0.25399 0.25968 0.26485 0.27731 Eigenvalues --- 0.27949 0.29914 0.30058 0.30731 0.31664 Eigenvalues --- 0.32451 0.33244 0.34380 0.34808 0.35002 Eigenvalues --- 0.35042 0.35221 0.35253 0.35365 0.35417 Eigenvalues --- 0.35440 0.35490 0.35643 0.35692 0.35774 Eigenvalues --- 0.35985 0.36018 0.36330 0.40469 0.40610 Eigenvalues --- 0.42182 0.42558 0.43956 0.45819 0.46573 Eigenvalues --- 0.46660 0.47805 0.48570 0.48891 0.49898 Eigenvalues --- 0.50725 0.51007 0.51999 0.52951 0.53678 Eigenvalues --- 0.54678 0.56717 0.57749 0.58389 0.63449 Eigenvalues --- 0.64943 0.66945 1.28321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.96124236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14857 0.85143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? 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=-1.040232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728641 5.240383 7.314400 2 9 0 -1.080635 8.017118 3.887019 3 9 0 3.943624 9.708290 4.068818 4 8 0 3.113787 5.632458 4.849639 5 1 0 3.281581 5.418362 3.910206 6 7 0 5.204502 7.488154 0.927157 7 7 0 4.347997 6.049862 2.433574 8 7 0 4.956668 7.084280 3.061648 9 7 0 2.067639 7.504425 8.474063 10 7 0 -0.542231 9.411719 15.372979 11 6 0 4.520741 6.341028 1.156777 12 6 0 5.456276 7.929041 2.149070 13 6 0 4.961087 7.153276 4.512942 14 6 0 3.563057 6.915939 5.054267 15 6 0 2.450674 8.030462 4.956284 16 6 0 1.092900 7.559639 4.618225 17 6 0 0.153877 8.435556 4.211372 18 6 0 0.396619 9.854069 4.352612 19 6 0 1.686389 10.264978 4.332918 20 6 0 2.694088 9.394446 4.473622 21 6 0 3.120419 7.537261 6.307379 22 6 0 2.339119 6.871199 7.369669 23 6 0 1.068070 5.464914 8.880167 24 6 0 1.346609 6.719937 9.346405 25 6 0 0.942618 7.281765 10.650062 26 6 0 0.409659 6.470468 11.659762 27 6 0 0.024036 7.013109 12.874841 28 6 0 0.173768 8.386758 13.098845 29 6 0 0.711745 9.207172 12.101247 30 6 0 1.091758 8.653227 10.888896 31 6 0 -0.222112 8.953564 14.356549 32 1 0 4.140529 5.702657 0.372656 33 1 0 5.982680 8.833410 2.414483 34 1 0 0.856267 6.508238 4.715147 35 1 0 -0.442571 10.492143 4.624845 36 1 0 3.766609 8.309349 6.712134 37 1 0 0.510243 4.672837 9.357721 38 1 0 0.302030 5.402375 11.507436 39 1 0 -0.386315 6.377711 13.651218 40 1 0 0.828371 10.270510 12.276928 41 1 0 1.508736 9.282376 10.111816 42 1 0 5.361601 8.118903 4.807344 43 1 0 5.603850 6.362628 4.907857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229649 0.000000 3 F 5.949970 5.304365 0.000000 4 O 2.854364 4.920002 4.232106 0.000000 5 H 3.745909 5.077696 4.343609 0.978021 0.000000 6 N 7.611239 6.967319 4.048315 4.816697 4.108558 7 N 5.598102 5.954212 4.027609 2.744972 1.927817 8 N 5.648541 6.164451 2.987654 2.949731 2.510230 9 N 2.566247 5.587080 5.270913 4.211311 5.162761 10 N 9.354015 11.582835 12.165316 11.763926 12.726492 11 C 6.850078 6.452821 4.489042 4.014826 3.157246 12 C 6.914100 6.764571 3.023124 4.249073 3.759575 13 C 4.685726 6.135177 2.785781 2.416355 2.488766 14 C 3.358686 4.913139 2.985492 1.375151 1.905476 15 C 3.723786 3.689667 2.414872 2.490284 2.933896 16 C 3.612821 2.338419 3.611811 2.802064 3.142719 17 C 4.724171 1.343247 4.000295 4.126235 4.356225 18 C 5.642036 2.402799 3.561325 5.045001 5.309823 19 C 5.842737 3.592787 2.339821 4.874906 5.119864 20 C 5.124289 4.060746 1.350447 3.803957 4.058550 21 C 2.868237 4.872089 3.225242 2.398609 3.203457 22 C 1.742210 5.013651 4.638873 2.912927 3.868702 23 C 1.714175 6.005182 7.030230 4.523073 5.440800 24 C 2.542454 6.113843 6.597550 4.952417 5.915274 25 C 3.988949 7.097397 7.629341 6.409297 7.373511 26 C 4.704784 8.064033 8.977463 7.375116 8.331295 27 C 6.080028 9.110943 10.008657 8.709571 9.670547 28 C 6.765878 9.304187 9.874191 9.180374 10.144010 29 C 6.299476 8.491313 8.672721 8.434110 9.383618 30 C 4.982985 7.358682 7.467247 7.048849 7.997611 31 C 8.196646 10.546328 11.124764 10.608454 11.571499 32 H 7.363336 6.705820 5.453942 4.593747 3.651422 33 H 7.417269 7.261206 2.767668 4.940307 4.603876 34 H 3.020697 2.591158 4.493312 2.425176 2.778112 35 H 6.287198 2.660312 4.490245 6.026173 6.334293 36 H 3.732906 5.618046 2.995912 3.325779 4.055102 37 H 2.445764 6.606337 8.069472 5.293591 6.157234 38 H 4.432043 8.174313 9.334621 7.230848 8.160629 39 H 6.776564 9.925186 11.030119 9.501258 10.452804 40 H 7.123155 8.894529 8.797384 9.049821 9.978156 41 H 4.920528 6.859578 6.529005 6.602166 7.518879 42 H 5.269687 6.508437 2.254380 3.352144 3.524806 43 H 4.697673 6.961450 3.828027 2.595564 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149573 0.000000 10 N 15.665466 14.235330 13.682972 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188094 14.596307 13 C 3.609606 2.432524 1.452940 4.917909 12.382547 14 C 4.478260 2.869538 2.437421 3.778571 11.382360 15 C 4.910350 3.726483 3.280993 3.577457 10.925790 16 C 5.525791 4.200926 4.192565 3.977519 11.034881 17 C 6.098562 5.142251 5.120022 4.764454 11.225815 18 C 6.359798 5.811030 5.489295 5.029860 11.069129 19 C 5.629129 5.334685 4.735789 4.991501 11.295032 20 C 4.744844 4.252464 3.528428 4.468573 11.369698 21 C 5.769974 4.327316 3.756564 2.409138 9.955587 22 C 7.077925 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256628 7.183224 2.307308 7.767042 24 C 9.292860 7.566013 7.256958 1.377057 6.865348 25 C 10.617963 8.979135 8.586945 2.459720 5.389566 26 C 11.798942 10.040416 9.745749 3.737197 4.831670 27 C 13.031119 11.342157 10.983382 4.876941 3.509228 28 C 13.200976 11.689023 11.194548 5.074826 2.595166 29 C 12.165533 10.800687 10.209818 4.230160 3.509776 30 C 10.840125 9.427252 8.869326 2.846666 4.832414 31 C 14.558301 13.094835 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146055 33 H 2.151142 3.228109 2.128609 7.335684 14.520039 34 H 5.849467 4.196173 4.458607 4.072992 11.134423 35 H 7.388254 6.890941 6.573348 5.481249 10.802760 36 H 6.017296 4.873332 4.030270 2.576586 9.736096 37 H 10.051691 8.035444 8.076279 3.350258 7.729685 38 H 11.845970 9.956106 9.789065 4.091130 5.632943 39 H 13.942455 12.180178 11.882159 5.839033 3.491987 40 H 12.478354 11.273564 10.588497 4.863002 3.493080 41 H 10.061604 8.801474 8.150136 2.481071 5.648277 42 H 3.934257 3.308037 2.069268 4.967151 12.172068 43 H 4.155991 2.792323 2.085213 5.150371 12.513595 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644956 4.113925 2.695956 1.577706 0.000000 16 C 5.021626 5.027149 3.890897 2.589625 1.476315 17 C 5.726002 5.711837 4.984421 3.826515 2.448320 18 C 6.289928 5.844780 5.306067 4.376214 2.812313 19 C 5.789543 4.943465 4.520923 3.906186 2.442495 20 C 4.864307 3.896234 3.188052 2.689842 1.467197 21 C 5.469970 4.785525 2.599135 1.467058 1.586588 22 C 6.606102 6.171739 3.887824 2.619373 2.679695 23 C 8.505250 8.404519 6.089237 4.792489 4.887790 24 C 8.791399 8.375734 6.051000 4.834615 4.712706 25 C 10.188739 9.646706 7.336814 6.189786 5.937498 26 C 11.279647 10.865037 8.500515 7.333139 7.178853 27 C 12.569211 12.057791 9.711615 8.584608 8.344287 28 C 12.872225 12.166017 9.907453 8.852447 8.462419 29 C 11.937531 11.099100 8.936317 7.939752 7.447081 30 C 10.574419 9.795817 7.607519 6.570265 6.118037 31 C 14.267234 13.502454 11.269569 10.247530 9.816358 32 H 1.080243 3.137455 4.463136 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061986 4.424991 34 H 5.110609 5.455595 4.160109 2.758249 2.217531 35 H 7.341234 6.891688 6.352958 5.386900 3.813213 36 H 5.941800 4.880692 2.756760 2.175212 2.211893 37 H 9.280217 9.329027 7.030965 5.733314 5.866136 38 H 11.216716 10.978584 8.584603 7.387054 7.378421 39 H 13.423546 12.993918 10.616228 9.476012 9.294190 40 H 12.358486 11.378641 9.331450 8.420123 7.825695 41 H 9.895273 8.989989 6.913695 5.949711 5.388325 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904381 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075266 3.659969 2.644533 22 C 3.097976 4.146967 4.666203 4.600614 3.857443 23 C 4.748962 5.608753 6.341474 6.640814 6.123953 24 C 4.808862 5.543872 5.971870 6.149619 5.719502 25 C 6.040104 6.588632 6.824423 7.025600 6.758660 26 C 7.157957 7.707497 8.052538 8.349310 8.087575 27 C 8.343433 8.780427 8.991010 9.289914 9.131288 28 C 8.570288 8.887629 8.871260 9.091600 9.042229 29 C 7.671719 7.947121 7.781975 7.900368 7.883236 30 C 6.365316 6.746579 6.681935 6.777328 6.653767 31 C 9.925081 10.165348 10.063424 10.287631 10.313624 32 H 5.546285 6.172348 6.862297 6.520833 5.704333 33 H 5.512614 6.112450 6.000180 4.918120 3.920415 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394353 3.716513 2.708998 37 H 5.579958 6.385135 7.204803 7.609467 7.135628 38 H 7.262265 7.902827 8.427220 8.776962 8.434044 39 H 9.229301 9.676632 9.958018 10.307165 10.139913 40 H 8.128624 8.299107 7.946988 7.990213 8.070933 41 H 5.772372 6.112935 5.893392 5.864531 5.762538 42 H 4.309332 5.251270 5.279074 4.282278 2.975568 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522042 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319069 9.048441 9.453519 10.878662 33 H 5.002717 6.455981 8.792340 8.602992 9.779294 34 H 2.953045 3.062201 4.298927 4.661952 5.985734 35 H 4.925154 5.327579 6.757428 6.302684 6.966241 36 H 1.085130 2.130342 4.480323 3.914335 4.953598 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288215 4.840277 2.737383 2.738096 2.162764 39 H 8.220323 6.865083 5.070637 4.653124 3.404455 40 H 6.954110 6.157829 5.889753 4.632829 3.404753 41 H 4.485163 3.744686 4.035364 2.679222 2.147706 42 H 2.758860 4.154236 6.485827 6.219352 7.373301 43 H 3.083157 4.120393 6.095773 6.160559 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597627 12.712122 11.339849 33 H 11.050667 12.175304 12.169575 11.034303 9.786177 34 H 6.959063 8.217548 8.618644 7.865088 6.540001 35 H 8.148019 8.965703 8.753353 7.673342 6.706274 36 H 6.255368 7.325712 7.328341 6.259459 4.971763 37 H 2.922497 4.252458 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613634 9.736369 9.784392 8.718171 7.449989 43 H 8.519359 9.748348 10.033702 9.152540 7.834453 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004956 5.503869 6.081085 0.000000 35 H 9.855043 7.875602 6.994351 4.191257 0.000000 36 H 8.646502 6.864666 4.863683 3.962581 5.180595 37 H 6.621876 9.745301 9.770695 5.004190 7.561236 38 H 4.582916 11.781662 11.257157 6.904005 8.592451 39 H 2.675719 14.045221 13.147576 9.022993 9.920036 40 H 2.676319 13.173737 11.220515 8.446063 7.760076 41 H 4.595836 10.704763 8.914408 6.102916 5.947939 42 H 11.093323 5.195741 2.573333 4.785475 6.273276 43 H 11.398797 4.810917 3.530607 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591565 2.279660 0.000000 39 H 8.314379 4.705798 2.453753 0.000000 40 H 6.591383 6.321148 4.956601 4.303256 0.000000 41 H 4.195547 4.776347 4.296313 4.955367 2.475281 42 H 2.491684 7.491126 8.824398 10.690388 8.998570 43 H 3.228094 6.971479 8.519732 10.598522 9.611449 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237132 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200658761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859165188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3269 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2447 2226. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001245 -0.000000313 -0.000000168 2 9 -0.000000331 -0.000001694 0.000000041 3 9 -0.000000966 0.000001209 0.000000055 4 8 0.000001122 0.000000758 -0.000000081 5 1 0.000001215 0.000000748 -0.000000171 6 7 -0.000000053 0.000002132 -0.000000026 7 7 0.000000932 0.000001285 -0.000000059 8 7 0.000000303 0.000001834 -0.000000085 9 7 0.000000108 -0.000000199 0.000000030 10 7 -0.000000954 -0.000001968 0.000000034 11 6 0.000000678 0.000001609 -0.000000046 12 6 -0.000000314 0.000002080 -0.000000078 13 6 0.000000143 0.000001704 -0.000000023 14 6 0.000000255 0.000000756 0.000000003 15 6 -0.000000232 0.000000225 -0.000000009 16 6 -0.000000001 -0.000000480 0.000000045 17 6 -0.000000336 -0.000000875 0.000000079 18 6 -0.000001269 -0.000000882 0.000000131 19 6 -0.000001753 0.000000024 0.000000109 20 6 -0.000001199 0.000000228 0.000000209 21 6 0.000000083 0.000000517 -0.000000102 22 6 0.000000409 0.000000140 0.000000066 23 6 0.000001203 -0.000000723 -0.000000124 24 6 0.000000555 -0.000000498 -0.000000077 25 6 0.000000187 -0.000000880 0.000000023 26 6 0.000000665 -0.000001223 -0.000000101 27 6 0.000000308 -0.000001588 -0.000000043 28 6 -0.000000377 -0.000001463 -0.000000044 29 6 -0.000000766 -0.000001017 0.000000053 30 6 -0.000000525 -0.000000864 0.000000045 31 6 -0.000000738 -0.000001636 0.000000366 32 1 0.000001019 0.000001443 -0.000000102 33 1 -0.000000795 0.000002366 0.000000033 34 1 0.000000597 -0.000000577 -0.000000054 35 1 -0.000001585 -0.000001375 0.000000144 36 1 -0.000000415 0.000000898 0.000000035 37 1 0.000001624 -0.000001043 -0.000000148 38 1 0.000001214 -0.000001256 -0.000000113 39 1 0.000000673 -0.000001764 -0.000000040 40 1 -0.000001413 -0.000001028 0.000000183 41 1 -0.000000878 -0.000000543 0.000000112 42 1 -0.000000325 0.000001906 -0.000000005 43 1 0.000000688 0.000002025 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000097 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 74 DE= 3.91D-11 DEPred=-1.04D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00161 0.00336 0.00949 0.01097 Eigenvalues --- 0.01170 0.01498 0.01578 0.01597 0.01811 Eigenvalues --- 0.01857 0.01902 0.02010 0.02062 0.02098 Eigenvalues --- 0.02104 0.02151 0.02159 0.02185 0.02193 Eigenvalues --- 0.02212 0.02214 0.02235 0.02291 0.02381 Eigenvalues --- 0.02450 0.02502 0.02572 0.02589 0.02774 Eigenvalues --- 0.02852 0.03623 0.04982 0.05287 0.05665 Eigenvalues --- 0.05917 0.06105 0.06732 0.07388 0.07706 Eigenvalues --- 0.08324 0.08922 0.09747 0.09887 0.12366 Eigenvalues --- 0.13127 0.14434 0.15674 0.15908 0.15966 Eigenvalues --- 0.16000 0.16007 0.16020 0.16055 0.16100 Eigenvalues --- 0.16695 0.17714 0.18229 0.19806 0.21211 Eigenvalues --- 0.22007 0.22470 0.22667 0.22962 0.23845 Eigenvalues --- 0.24092 0.24257 0.24538 0.24825 0.25004 Eigenvalues --- 0.25008 0.25287 0.25986 0.27093 0.27916 Eigenvalues --- 0.28177 0.30082 0.30391 0.30926 0.31880 Eigenvalues --- 0.32447 0.33218 0.34392 0.34856 0.35007 Eigenvalues --- 0.35056 0.35224 0.35252 0.35366 0.35420 Eigenvalues --- 0.35443 0.35494 0.35680 0.35736 0.35776 Eigenvalues --- 0.35987 0.36024 0.36514 0.40516 0.40842 Eigenvalues --- 0.42203 0.42562 0.43417 0.45829 0.46556 Eigenvalues --- 0.46687 0.47852 0.48600 0.48930 0.49931 Eigenvalues --- 0.50689 0.51157 0.52357 0.52959 0.53726 Eigenvalues --- 0.55095 0.56708 0.57827 0.58492 0.63530 Eigenvalues --- 0.65717 0.67613 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.09598434D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.07711 1.07711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00001 -0.00001 2.98142 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73264 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53045 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 -0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 -0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 -0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 -0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 -0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 -0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.039742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728606 5.240397 7.314386 2 9 0 -1.080658 8.017104 3.886993 3 9 0 3.943585 9.708293 4.068765 4 8 0 3.113783 5.632464 4.849639 5 1 0 3.281580 5.418369 3.910206 6 7 0 5.204592 7.488122 0.927174 7 7 0 4.348009 6.049871 2.433587 8 7 0 4.956685 7.084285 3.061664 9 7 0 2.067604 7.504439 8.474051 10 7 0 -0.542142 9.411699 15.373021 11 6 0 4.520797 6.341015 1.156791 12 6 0 5.456339 7.929020 2.149088 13 6 0 4.961074 7.153297 4.512958 14 6 0 3.563038 6.915952 5.054262 15 6 0 2.450651 8.030462 4.956261 16 6 0 1.092880 7.559632 4.618195 17 6 0 0.153850 8.435546 4.211351 18 6 0 0.396584 9.854061 4.352604 19 6 0 1.686351 10.264972 4.332906 20 6 0 2.694058 9.394447 4.473595 21 6 0 3.120383 7.537277 6.307367 22 6 0 2.339079 6.871214 7.369655 23 6 0 1.068041 5.464924 8.880156 24 6 0 1.346580 6.719947 9.346395 25 6 0 0.942604 7.281769 10.650060 26 6 0 0.409643 6.470471 11.659757 27 6 0 0.024043 7.013105 12.874847 28 6 0 0.173801 8.386749 13.098863 29 6 0 0.711779 9.207166 12.101267 30 6 0 1.091768 8.653227 10.888906 31 6 0 -0.222049 8.953548 14.356580 32 1 0 4.140594 5.702640 0.372669 33 1 0 5.982757 8.833380 2.414504 34 1 0 0.856256 6.508229 4.715106 35 1 0 -0.442607 10.492127 4.624854 36 1 0 3.766564 8.309371 6.712126 37 1 0 0.510221 4.672845 9.357712 38 1 0 0.301995 5.402381 11.507422 39 1 0 -0.386308 6.377707 13.651222 40 1 0 0.828426 10.270499 12.276958 41 1 0 1.508748 9.282377 10.111828 42 1 0 5.361572 8.118933 4.807355 43 1 0 5.603840 6.362662 4.907894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229635 0.000000 3 F 5.949982 5.304355 0.000000 4 O 2.854367 4.920014 4.232106 0.000000 5 H 3.745910 5.077705 4.343598 0.978021 0.000000 6 N 7.611256 6.967404 4.048320 4.816708 4.108568 7 N 5.598099 5.954227 4.027582 2.744967 1.927814 8 N 5.648545 6.164481 2.987648 2.949733 2.510234 9 N 2.566248 5.587082 5.270942 4.211312 5.162761 10 N 9.354018 11.582906 12.165357 11.763927 12.726494 11 C 6.850085 6.452874 4.489023 4.014830 3.157250 12 C 6.914116 6.764644 3.023144 4.249084 3.759585 13 C 4.685728 6.135187 2.785785 2.416355 2.488772 14 C 3.358688 4.913142 2.985497 1.375152 1.905475 15 C 3.723784 3.689669 2.414874 2.490283 2.933889 16 C 3.612817 2.338419 3.611805 2.802070 3.142716 17 C 4.724157 1.343247 4.000288 4.126243 4.356230 18 C 5.642014 2.402800 3.561324 5.045007 5.309828 19 C 5.842719 3.592783 2.339822 4.874906 5.119862 20 C 5.124288 4.060745 1.350446 3.803958 4.058545 21 C 2.868238 4.872083 3.225261 2.398610 3.203457 22 C 1.742211 5.013641 4.638893 2.912928 3.868702 23 C 1.714175 6.005182 7.030251 4.523075 5.440802 24 C 2.542454 6.113851 6.597578 4.952418 5.915275 25 C 3.988950 7.097420 7.629374 6.409299 7.373513 26 C 4.704784 8.064052 8.977494 7.375117 8.331295 27 C 6.080029 9.110976 10.008692 8.709571 9.670548 28 C 6.765880 9.304239 9.874230 9.180375 10.144013 29 C 6.299478 8.491371 8.672762 8.434111 9.383621 30 C 4.982987 7.358727 7.467286 7.048851 7.997614 31 C 8.196648 10.546392 11.124805 10.608455 11.571501 32 H 7.363341 6.705870 5.453916 4.593748 3.651422 33 H 7.417289 7.261292 2.767720 4.940320 4.603888 34 H 3.020703 2.591160 4.493303 2.425179 2.778103 35 H 6.287163 2.660317 4.490246 6.026174 6.334296 36 H 3.732906 5.618039 2.995944 3.325780 4.055102 37 H 2.445764 6.606341 8.069492 5.293594 6.157237 38 H 4.432043 8.174316 9.334649 7.230848 8.160629 39 H 6.776565 9.925216 11.030153 9.501258 10.452805 40 H 7.123158 8.894600 8.797427 9.049823 9.978160 41 H 4.920530 6.859629 6.529046 6.602169 7.518882 42 H 5.269688 6.508437 2.254389 3.352144 3.524810 43 H 4.697672 6.961460 3.828032 2.595566 2.698140 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172901 6.618400 6.149573 0.000000 10 N 15.665491 14.235322 13.682962 7.618674 0.000000 11 C 1.355047 1.320920 2.090691 7.804743 15.400118 12 C 1.323194 2.200122 1.340159 7.188112 14.596318 13 C 3.609606 2.432525 1.452940 4.917899 12.382518 14 C 4.478274 2.869531 2.437424 3.778571 11.382356 15 C 4.910383 3.726471 3.280999 3.577468 10.925819 16 C 5.525841 4.200922 4.192580 3.977532 11.034932 17 C 6.098641 5.142261 5.120050 4.764454 11.225869 18 C 6.359888 5.811044 5.489326 5.029847 11.069168 19 C 5.629203 5.334689 4.735811 4.991491 11.295061 20 C 4.744888 4.252455 3.528439 4.468582 11.369730 21 C 5.769993 4.327310 3.756567 2.409137 9.955583 22 C 7.077945 5.392139 5.045398 1.301677 8.877464 23 C 9.189903 7.256625 7.183226 2.307308 7.767046 24 C 9.292881 7.566009 7.256958 1.377057 6.865349 25 C 10.617986 8.979130 8.586943 2.459719 5.389567 26 C 11.798962 10.040410 9.745746 3.737198 4.831671 27 C 13.031140 11.342151 10.983377 4.876941 3.509229 28 C 13.201001 11.689017 11.194541 5.074825 2.595166 29 C 12.165560 10.800681 10.209813 4.230158 3.509775 30 C 10.840152 9.427247 8.869322 2.846664 4.832414 31 C 14.558326 13.094828 12.565371 6.476618 1.159962 32 H 2.151165 2.100232 3.131396 8.554307 16.146074 33 H 2.151142 3.228109 2.128609 7.335709 14.520052 34 H 5.849500 4.196160 4.458613 4.073017 11.134487 35 H 7.388352 6.890957 6.573378 5.481219 10.802792 36 H 6.017312 4.873326 4.030272 2.576579 9.736076 37 H 10.051711 8.035442 8.076281 3.350257 7.729692 38 H 11.845987 9.956101 9.789063 4.091132 5.632943 39 H 13.942474 12.180171 11.882153 5.839033 3.491988 40 H 12.478384 11.273558 10.588490 4.862999 3.493079 41 H 10.061634 8.801469 8.150134 2.481067 5.648277 42 H 3.934257 3.308036 2.069268 4.967140 12.172032 43 H 4.155982 2.792336 2.085213 5.150349 12.513537 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054397 3.612607 1.517843 0.000000 15 C 4.644966 4.113960 2.695953 1.577702 0.000000 16 C 5.021649 5.027197 3.890901 2.589626 1.476317 17 C 5.726048 5.711907 4.984429 3.826516 2.448321 18 C 6.289980 5.844860 5.306073 4.376213 2.812313 19 C 5.789579 4.943535 4.520924 3.906181 2.442490 20 C 4.864321 3.896282 3.188051 2.689841 1.467197 21 C 5.469976 4.785545 2.599132 1.467059 1.586588 22 C 6.606109 6.171757 3.887821 2.619374 2.679697 23 C 8.505259 8.404535 6.089232 4.792490 4.887796 24 C 8.791408 8.375751 6.050990 4.834616 4.712717 25 C 10.188750 9.646723 7.336800 6.189786 5.937516 26 C 11.279656 10.865051 8.500502 7.333139 7.178869 27 C 12.569221 12.057804 9.711597 8.584606 8.344306 28 C 12.872237 12.166031 9.907430 8.852445 8.462444 29 C 11.937546 11.099116 8.936293 7.939750 7.447109 30 C 10.574433 9.795835 7.607499 6.570264 6.118062 31 C 14.267247 13.502467 11.269542 10.247527 9.816385 32 H 1.080243 3.137454 4.463136 4.870627 5.411467 33 H 3.151358 1.079550 2.875765 4.062006 4.425040 34 H 5.110619 5.455627 4.160110 2.758249 2.217532 35 H 7.341293 6.891771 6.352958 5.386893 3.813209 36 H 5.941804 4.880709 2.756756 2.175213 2.211895 37 H 9.280228 9.329042 7.030960 5.733316 5.866144 38 H 11.216723 10.978596 8.584594 7.387054 7.378431 39 H 13.423555 12.993929 10.616210 9.476010 9.294208 40 H 12.358502 11.378658 9.331422 8.420121 7.825726 41 H 9.895288 8.990009 6.913673 5.949709 5.388352 42 H 4.146627 2.666727 1.086057 2.177808 2.916069 43 H 3.904384 3.175884 1.092807 2.119534 3.567421 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412420 1.446049 0.000000 19 C 2.784324 2.389589 1.353785 0.000000 20 C 2.439513 2.727804 2.346117 1.339059 0.000000 21 C 2.639048 3.741722 4.075250 3.659954 2.644533 22 C 3.097978 4.146956 4.666182 4.600597 3.857444 23 C 4.748972 5.608750 6.341459 6.640802 6.123959 24 C 4.808879 5.543876 5.971860 6.149612 5.719513 25 C 6.040131 6.588649 6.824424 7.025603 6.758677 26 C 7.157981 7.707509 8.052536 8.349310 8.087590 27 C 8.343465 8.780452 8.991020 9.289923 9.131309 28 C 8.570331 8.887668 8.871284 9.091619 9.042257 29 C 7.671765 7.947167 7.782005 7.900392 7.883266 30 C 6.365357 6.746615 6.681955 6.777344 6.653793 31 C 9.925129 10.165397 10.063457 10.287656 10.313654 32 H 5.546303 6.172389 6.862346 6.520863 5.704341 33 H 5.512675 6.112535 6.000279 4.918214 3.920484 34 H 1.082050 2.112272 3.396660 3.866297 3.430175 35 H 3.310180 2.180888 1.088802 2.160856 3.326627 36 H 3.477822 4.395623 4.394335 3.716498 2.709001 37 H 5.579970 6.385135 7.204792 7.609458 7.135634 38 H 7.262278 7.902827 8.427207 8.776954 8.434055 39 H 9.229330 9.676654 9.958025 10.307171 10.139932 40 H 8.128677 8.299164 7.947030 7.990246 8.070968 41 H 5.772417 6.112977 5.893419 5.864553 5.762568 42 H 4.309330 5.251269 5.279069 4.282270 2.975561 43 H 4.676048 5.872342 6.293943 5.559258 4.224591 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508333 1.400622 27 C 7.279689 5.973831 4.409574 3.779552 2.421902 28 C 7.451736 6.309446 5.209051 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133335 4.137207 3.768410 2.486330 1.400069 31 C 8.829921 7.727394 6.620124 5.705394 4.229605 32 H 6.295027 7.319074 9.048449 9.453528 10.878674 33 H 5.002744 6.456005 8.792360 8.603014 9.779316 34 H 2.953051 3.062214 4.298951 4.661983 5.985775 35 H 4.925128 5.327543 6.757397 6.302657 6.966226 36 H 1.085130 2.130340 4.480319 3.914328 4.953588 37 H 4.931788 3.482804 1.080098 2.211392 2.943400 38 H 6.288216 4.840279 2.737382 2.738097 2.162764 39 H 8.220322 6.865084 5.070638 4.653124 3.404455 40 H 6.954106 6.157827 5.889756 4.632829 3.404753 41 H 4.485160 3.744685 4.035366 2.679222 2.147706 42 H 2.758855 4.154232 6.485821 6.219341 7.373284 43 H 3.083148 4.120383 6.095759 6.160537 7.452808 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912511 13.227538 13.597644 12.712140 11.339866 33 H 11.050686 12.175321 12.169593 11.034324 9.786201 34 H 6.959100 8.217594 8.618699 7.865146 6.540053 35 H 8.148000 8.965697 8.753365 7.673362 6.706281 36 H 6.255360 7.325701 7.328325 6.259440 4.971747 37 H 2.922496 4.252461 5.282279 5.303563 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613619 9.736348 9.784365 8.718141 7.449963 43 H 8.519329 9.748310 10.033655 9.152491 7.834411 31 32 33 34 35 31 C 0.000000 32 H 15.005027 0.000000 33 H 13.458352 4.167036 0.000000 34 H 10.005017 5.503872 6.081128 0.000000 35 H 9.855068 7.875659 6.994455 4.191257 0.000000 36 H 8.646484 6.864667 4.863708 3.962587 5.180565 37 H 6.621882 9.745312 9.770714 5.004215 7.561208 38 H 4.582915 11.781669 11.257174 6.904032 8.592420 39 H 2.675719 14.045232 13.147592 9.023036 9.920028 40 H 2.676319 13.173758 11.220537 8.446127 7.760112 41 H 4.595836 10.704781 8.914435 6.102971 5.947954 42 H 11.093291 5.195739 2.573333 4.785473 6.273265 43 H 11.398743 4.810923 3.530583 4.753726 7.327490 36 37 38 39 40 36 H 0.000000 37 H 5.552227 0.000000 38 H 6.591562 2.279656 0.000000 39 H 8.314369 4.705799 2.453753 0.000000 40 H 6.591361 6.321154 4.956601 4.303256 0.000000 41 H 4.195527 4.776351 4.296313 4.955367 2.475281 42 H 2.491679 7.491120 8.824390 10.690368 8.998534 43 H 3.228081 6.971465 8.519711 10.598485 9.611393 41 42 43 41 H 0.000000 42 H 6.658474 0.000000 43 H 7.237088 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259042 0.0643754 0.0619650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9181112149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8839619111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000023 0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001273 -0.000000010 -0.000000132 2 9 -0.000000348 -0.000001723 0.000000072 3 9 -0.000001465 0.000001107 0.000000271 4 8 0.000000765 0.000000782 -0.000000027 5 1 0.000001290 0.000000686 -0.000000198 6 7 -0.000000287 0.000001879 -0.000000133 7 7 0.000001175 0.000001598 -0.000000230 8 7 0.000000136 0.000001883 0.000000091 9 7 0.000000157 -0.000000239 -0.000000000 10 7 -0.000001000 -0.000002050 -0.000000033 11 6 0.000000532 0.000001462 -0.000000261 12 6 -0.000000244 0.000002090 0.000000438 13 6 0.000000363 0.000001571 -0.000000039 14 6 0.000000723 0.000000777 -0.000000184 15 6 -0.000000440 0.000000482 0.000000050 16 6 0.000000115 -0.000000543 0.000000142 17 6 -0.000000524 -0.000000722 0.000000076 18 6 -0.000001401 -0.000001331 0.000000145 19 6 -0.000001075 0.000000013 0.000000102 20 6 -0.000000908 0.000000481 -0.000000227 21 6 -0.000000350 0.000000392 0.000000123 22 6 0.000000860 0.000000036 -0.000000116 23 6 0.000001174 -0.000000639 -0.000000027 24 6 0.000000435 -0.000000712 0.000000004 25 6 0.000000309 -0.000000843 0.000000074 26 6 0.000000717 -0.000001167 -0.000000083 27 6 0.000000404 -0.000001449 -0.000000061 28 6 -0.000000399 -0.000001614 -0.000000067 29 6 -0.000000843 -0.000001098 0.000000110 30 6 -0.000000567 -0.000000901 0.000000036 31 6 -0.000000702 -0.000001469 0.000000347 32 1 0.000000985 0.000001470 -0.000000192 33 1 -0.000000757 0.000002501 0.000000004 34 1 0.000000548 -0.000000702 0.000000012 35 1 -0.000001687 -0.000001183 0.000000124 36 1 -0.000000404 0.000001007 -0.000000062 37 1 0.000001550 -0.000001082 -0.000000152 38 1 0.000001216 -0.000001342 -0.000000127 39 1 0.000000683 -0.000001796 -0.000000043 40 1 -0.000001483 -0.000000984 0.000000140 41 1 -0.000000938 -0.000000495 0.000000094 42 1 -0.000000338 0.000001890 -0.000000033 43 1 0.000000751 0.000001986 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000134 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 DE= -1.59D-11 DEPred=-6.04D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00166 0.00296 0.00876 0.01044 Eigenvalues --- 0.01192 0.01329 0.01567 0.01596 0.01798 Eigenvalues --- 0.01851 0.01876 0.02006 0.02071 0.02083 Eigenvalues --- 0.02106 0.02135 0.02152 0.02162 0.02193 Eigenvalues --- 0.02204 0.02212 0.02238 0.02276 0.02403 Eigenvalues --- 0.02448 0.02502 0.02580 0.02601 0.02771 Eigenvalues --- 0.02825 0.03493 0.04366 0.05270 0.05494 Eigenvalues --- 0.05821 0.06157 0.06624 0.07187 0.07642 Eigenvalues --- 0.08298 0.08812 0.09465 0.10028 0.12246 Eigenvalues --- 0.13140 0.13970 0.15719 0.15889 0.15962 Eigenvalues --- 0.15999 0.16005 0.16016 0.16050 0.16087 Eigenvalues --- 0.16630 0.17660 0.18178 0.19736 0.21236 Eigenvalues --- 0.22002 0.22335 0.22570 0.22948 0.23860 Eigenvalues --- 0.24079 0.24264 0.24486 0.24705 0.24954 Eigenvalues --- 0.25010 0.25208 0.25964 0.26794 0.27860 Eigenvalues --- 0.28422 0.29633 0.30467 0.30603 0.31832 Eigenvalues --- 0.32359 0.33222 0.34361 0.34845 0.35009 Eigenvalues --- 0.35034 0.35215 0.35260 0.35365 0.35421 Eigenvalues --- 0.35444 0.35504 0.35646 0.35697 0.35768 Eigenvalues --- 0.35986 0.36021 0.36465 0.40307 0.40647 Eigenvalues --- 0.42176 0.42565 0.43607 0.45815 0.46356 Eigenvalues --- 0.46641 0.47816 0.48385 0.48608 0.49857 Eigenvalues --- 0.50468 0.51197 0.52050 0.52904 0.53696 Eigenvalues --- 0.54812 0.56724 0.57817 0.58368 0.63661 Eigenvalues --- 0.65787 0.66841 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.51704318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71687 0.28313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98142 0.00000 0.00000 0.00002 0.00002 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77233 R23 2.78983 -0.00000 -0.00000 -0.00001 -0.00001 2.78983 R24 2.77260 0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99821 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73264 -0.00000 -0.00000 -0.00001 -0.00001 2.73263 R29 2.55828 0.00000 0.00000 0.00001 0.00001 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53045 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 -0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 -0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 -0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 -0.00000 0.00000 0.00000 2.64529 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 -0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00001 1.86628 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 -0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 -0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 0.00000 -0.00000 2.00027 A10 2.15901 0.00000 -0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 -0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 -0.00000 -0.00001 -0.00001 1.92411 A16 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90541 A18 1.96277 -0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 0.00000 -0.00000 0.00000 0.00000 1.97555 A22 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0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 -0.00001 -0.00001 3.13397 D94 -0.00640 -0.00000 -0.00000 -0.00001 -0.00001 -0.00641 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00001 0.00001 3.12476 D100 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 -0.00000 -0.00001 -0.00001 -3.13984 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00001 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-9.661629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728631 5.240397 7.314398 2 9 0 -1.080615 8.017065 3.886966 3 9 0 3.943627 9.708300 4.068857 4 8 0 3.113808 5.632459 4.849657 5 1 0 3.281608 5.418357 3.910226 6 7 0 5.204439 7.488182 0.927158 7 7 0 4.348022 6.049852 2.433590 8 7 0 4.956667 7.084292 3.061654 9 7 0 2.067658 7.504426 8.474077 10 7 0 -0.542224 9.411712 15.372991 11 6 0 4.520728 6.341029 1.156790 12 6 0 5.456221 7.929075 2.149067 13 6 0 4.961096 7.153290 4.512948 14 6 0 3.563071 6.915943 5.054279 15 6 0 2.450674 8.030460 4.956289 16 6 0 1.092911 7.559619 4.618219 17 6 0 0.153887 8.435521 4.211332 18 6 0 0.396612 9.854037 4.352547 19 6 0 1.686378 10.264965 4.332880 20 6 0 2.694081 9.394441 4.473620 21 6 0 3.120422 7.537269 6.307384 22 6 0 2.339128 6.871204 7.369678 23 6 0 1.068056 5.464926 8.880164 24 6 0 1.346615 6.719941 9.346412 25 6 0 0.942628 7.281766 10.650072 26 6 0 0.409602 6.470478 11.659744 27 6 0 0.023979 7.013117 12.874824 28 6 0 0.173778 8.386754 13.098856 29 6 0 0.711823 9.207159 12.101287 30 6 0 1.091834 8.653216 10.888934 31 6 0 -0.222104 8.953559 14.356560 32 1 0 4.140524 5.702645 0.372676 33 1 0 5.982594 8.833464 2.414472 34 1 0 0.856283 6.508219 4.715161 35 1 0 -0.442594 10.492108 4.624741 36 1 0 3.766606 8.309363 6.712137 37 1 0 0.510218 4.672853 9.357710 38 1 0 0.301916 5.402394 11.507394 39 1 0 -0.386426 6.377727 13.651178 40 1 0 0.828500 10.270488 12.276989 41 1 0 1.508862 9.282358 10.111875 42 1 0 5.361605 8.118920 4.807346 43 1 0 5.603868 6.362648 4.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949950 5.304373 0.000000 4 O 2.854361 4.919990 4.232107 0.000000 5 H 3.745904 5.077678 4.343622 0.978022 0.000000 6 N 7.611216 6.967215 4.048314 4.816683 4.108546 7 N 5.598099 5.954186 4.027639 2.744973 1.927817 8 N 5.648539 6.164412 2.987663 2.949728 2.510226 9 N 2.566247 5.587128 5.270890 4.211308 5.162760 10 N 9.354014 11.582904 12.165290 11.763923 12.726490 11 C 6.850061 6.452752 4.489064 4.014817 3.157238 12 C 6.914084 6.764485 3.023107 4.249061 3.759565 13 C 4.685735 6.135164 2.785774 2.416355 2.488764 14 C 3.358684 4.913136 2.985488 1.375150 1.905477 15 C 3.723771 3.689665 2.414870 2.490286 2.933902 16 C 3.612798 2.338419 3.611816 2.802059 3.142715 17 C 4.724156 1.343248 4.000299 4.126226 4.356212 18 C 5.642031 2.402797 3.561325 5.044997 5.309813 19 C 5.842732 3.592790 2.339820 4.874907 5.119864 20 C 5.124275 4.060745 1.350447 3.803956 4.058552 21 C 2.868237 4.872098 3.225220 2.398606 3.203457 22 C 1.742210 5.013673 4.638852 2.912924 3.868700 23 C 1.714175 6.005183 7.030207 4.523070 5.440796 24 C 2.542453 6.113879 6.597526 4.952413 5.915271 25 C 3.988948 7.097448 7.629316 6.409294 7.373509 26 C 4.704781 8.064041 8.977438 7.375113 8.331291 27 C 6.080025 9.110962 10.008632 8.709567 9.670544 28 C 6.765877 9.304251 9.874165 9.180371 10.144009 29 C 6.299476 8.491420 8.672694 8.434106 9.383618 30 C 4.982986 7.358789 7.467221 7.048846 7.997612 31 C 8.196645 10.546395 11.124738 10.608451 11.571497 32 H 7.363315 6.705749 5.453971 4.593738 3.651413 33 H 7.417251 7.261107 2.767619 4.940293 4.603864 34 H 3.020662 2.591158 4.493320 2.425173 2.778114 35 H 6.287205 2.660305 4.490245 6.026174 6.334285 36 H 3.732910 5.618058 2.995879 3.325777 4.055101 37 H 2.445764 6.606326 8.069448 5.293588 6.157228 38 H 4.432040 8.174278 9.334599 7.230847 8.160624 39 H 6.776560 9.925178 11.030094 9.501255 10.452799 40 H 7.123156 8.894667 8.797358 9.049818 9.978158 41 H 4.920531 6.859726 6.528980 6.602163 7.518882 42 H 5.269696 6.508430 2.254364 3.352143 3.524805 43 H 4.697694 6.961439 3.828017 2.595565 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172860 6.618408 6.149569 0.000000 10 N 15.665446 14.235333 13.682971 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804725 15.400096 12 C 1.323194 2.200122 1.340160 7.188076 14.596291 13 C 3.609606 2.432523 1.452940 4.917909 12.382550 14 C 4.478245 2.869543 2.437418 3.778569 11.382360 15 C 4.910314 3.726493 3.280987 3.577463 10.925794 16 C 5.525731 4.200923 4.192546 3.977539 11.034900 17 C 6.098469 5.142232 5.119987 4.764499 11.225870 18 C 6.359698 5.811012 5.489262 5.029918 11.069203 19 C 5.629051 5.334682 4.735767 4.991538 11.295077 20 C 4.744798 4.252472 3.528418 4.468581 11.369708 21 C 5.769954 4.327319 3.756560 2.409139 9.955589 22 C 7.077904 5.392146 5.045392 1.301677 8.877465 23 C 9.189860 7.256627 7.183223 2.307308 7.767041 24 C 9.292838 7.566014 7.256956 1.377058 6.865348 25 C 10.617942 8.979137 8.586943 2.459720 5.389566 26 C 11.798923 10.040418 9.745754 3.737201 4.831670 27 C 13.031100 11.342160 10.983386 4.876944 3.509229 28 C 13.200955 11.689026 11.194546 5.074827 2.595166 29 C 12.165510 10.800689 10.209810 4.230158 3.509776 30 C 10.840102 9.427254 8.869316 2.846663 4.832414 31 C 14.558281 13.094838 12.565378 6.476620 1.159962 32 H 2.151165 2.100232 3.131397 8.554291 16.146045 33 H 2.151142 3.228109 2.128609 7.335658 14.520016 34 H 5.849423 4.196177 4.458597 4.072997 11.134426 35 H 7.388144 6.890921 6.573315 5.481331 10.802872 36 H 6.017282 4.873336 4.030269 2.576583 9.736097 37 H 10.051666 8.035441 8.076278 3.350258 7.729684 38 H 11.845955 9.956109 9.789076 4.091137 5.632942 39 H 13.942438 12.180180 11.882167 5.839037 3.491988 40 H 12.478330 11.273567 10.588484 4.862998 3.493081 41 H 10.061580 8.801477 8.150121 2.481064 5.648276 42 H 3.934259 3.308038 2.069269 4.967152 12.172073 43 H 4.156003 2.792311 2.085213 5.150373 12.513601 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536715 0.000000 14 C 4.054388 3.612577 1.517844 0.000000 15 C 4.644943 4.113890 2.695960 1.577712 0.000000 16 C 5.021592 5.027095 3.890893 2.589625 1.476313 17 C 5.725943 5.711757 4.984410 3.826514 2.448318 18 C 6.289867 5.844694 5.306061 4.376218 2.812314 19 C 5.789505 4.943393 4.520921 3.906192 2.442499 20 C 4.864291 3.896185 3.188050 2.689844 1.467195 21 C 5.469960 4.785506 2.599139 1.467056 1.586587 22 C 6.606091 6.171720 3.887827 2.619372 2.679694 23 C 8.505234 8.404504 6.089246 4.792488 4.887780 24 C 8.791386 8.375717 6.051003 4.834614 4.712704 25 C 10.188728 9.646689 7.336817 6.189785 5.937500 26 C 11.279635 10.865028 8.500531 7.333142 7.178846 27 C 12.569199 12.057781 9.711629 8.584610 8.344281 28 C 12.872215 12.166000 9.907455 8.852446 8.462423 29 C 11.937524 11.099076 8.936307 7.939748 7.447094 30 C 10.574411 9.795792 7.607508 6.570261 6.118051 31 C 14.267225 13.502438 11.269571 10.247529 9.816361 32 H 1.080243 3.137454 4.463134 4.870622 5.411453 33 H 3.151357 1.079550 2.875769 4.061966 4.424942 34 H 5.110588 5.455556 4.160108 2.758249 2.217530 35 H 7.341166 6.891598 6.352958 5.386911 3.813219 36 H 5.941795 4.880678 2.756764 2.175210 2.211892 37 H 9.280199 9.329011 7.030975 5.733313 5.866123 38 H 11.216703 10.978582 8.584631 7.387060 7.378406 39 H 13.423533 12.993912 10.616249 9.476016 9.294179 40 H 12.358480 11.378612 9.331431 8.420117 7.825715 41 H 9.895267 8.989957 6.913671 5.949703 5.388351 42 H 4.146630 2.666729 1.086057 2.177809 2.916081 43 H 3.904381 3.175914 1.092806 2.119534 3.567432 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412420 1.446045 0.000000 19 C 2.784334 2.389595 1.353788 0.000000 20 C 2.439513 2.727802 2.346113 1.339061 0.000000 21 C 2.639049 3.741740 4.075284 3.659982 2.644531 22 C 3.097982 4.146988 4.666234 4.600634 3.857443 23 C 4.748951 5.608755 6.341487 6.640820 6.123943 24 C 4.808870 5.543903 5.971913 6.149645 5.719503 25 C 6.040118 6.588675 6.824480 7.025635 6.758664 26 C 7.157947 7.707505 8.052563 8.349325 8.087570 27 C 8.343428 8.780444 8.991045 9.289935 9.131286 28 C 8.570307 8.887680 8.871330 9.091643 9.042238 29 C 7.671760 7.947207 7.782080 7.900433 7.883256 30 C 6.365361 6.746667 6.682041 6.777394 6.653787 31 C 9.925100 10.165401 10.063496 10.287674 10.313633 32 H 5.546255 6.172290 6.862238 6.520799 5.704323 33 H 5.512548 6.112356 6.000075 4.918024 3.920345 34 H 1.082050 2.112273 3.396658 3.866308 3.430178 35 H 3.310183 2.180883 1.088803 2.160856 3.326626 36 H 3.477823 4.395643 4.394376 3.716529 2.708997 37 H 5.579939 6.385127 7.204806 7.609466 7.135614 38 H 7.262233 7.902803 8.427214 8.776957 8.434031 39 H 9.229282 9.676629 9.958033 10.307173 10.139905 40 H 8.128682 8.299218 7.947121 7.990297 8.070962 41 H 5.772443 6.113060 5.893537 5.864624 5.762572 42 H 4.309331 5.251265 5.279074 4.282279 2.975569 43 H 4.676041 5.872328 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864875 3.588838 2.539530 1.475934 0.000000 26 C 6.093796 4.721051 3.028327 2.508332 1.400622 27 C 7.279695 5.973833 4.409569 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794400 29 C 6.493011 5.522040 4.950439 3.765441 2.422072 30 C 5.133334 4.137206 3.768411 2.486331 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295015 7.319057 9.048421 9.453505 10.878650 33 H 5.002691 6.455957 8.792321 8.602969 9.779271 34 H 2.953040 3.062196 4.298902 4.661946 5.985733 35 H 4.925185 5.327626 6.757459 6.302752 6.966329 36 H 1.085130 2.130342 4.480328 3.914336 4.953599 37 H 4.931788 3.482805 1.080098 2.211392 2.943400 38 H 6.288226 4.840283 2.737375 2.738096 2.162765 39 H 8.220331 6.865086 5.070631 4.653123 3.404455 40 H 6.954105 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744683 4.035370 2.679224 2.147707 42 H 2.758863 4.154239 6.485837 6.219357 7.373305 43 H 3.083164 4.120401 6.095792 6.160568 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399825 0.000000 29 C 2.788498 2.425966 1.399179 0.000000 30 C 2.413283 2.788189 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720358 32 H 11.912483 13.227509 13.597617 12.712117 11.339845 33 H 11.050656 12.175291 12.169551 11.034268 9.786140 34 H 6.959036 8.217527 8.618646 7.865113 6.540029 35 H 8.148068 8.965764 8.753459 7.673493 6.706423 36 H 6.255381 7.325723 7.328341 6.259447 4.971748 37 H 2.922489 4.252452 5.282275 5.303563 4.304209 38 H 1.084255 2.131089 3.384608 3.872592 3.402103 39 H 2.146642 1.083918 2.157563 3.407932 3.872092 40 H 3.872536 3.408097 2.156984 1.084045 2.147465 41 H 3.392778 3.871462 3.392139 2.144454 1.083307 42 H 8.613654 9.736387 9.784396 8.718159 7.449975 43 H 8.519387 9.748373 10.033708 9.152526 7.834437 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458313 4.167036 0.000000 34 H 10.004958 5.503850 6.081036 0.000000 35 H 9.855153 7.875531 6.994243 4.191257 0.000000 36 H 8.646502 6.864661 4.863662 3.962577 5.180633 37 H 6.621876 9.745278 9.770678 5.004158 7.561255 38 H 4.582915 11.781639 11.257157 6.903956 8.592462 39 H 2.675720 14.045200 13.147572 9.022958 9.920073 40 H 2.676320 13.173738 11.220471 8.446104 7.760263 41 H 4.595835 10.704765 8.914360 6.102969 5.948135 42 H 11.093327 5.195742 2.573334 4.785476 6.273283 43 H 11.398802 4.810913 3.530631 4.753723 7.327503 36 37 38 39 40 36 H 0.000000 37 H 5.552236 0.000000 38 H 6.591589 2.279641 0.000000 39 H 8.314396 4.705787 2.453752 0.000000 40 H 6.591362 6.321155 4.956602 4.303258 0.000000 41 H 4.195515 4.776357 4.296314 4.955367 2.475279 42 H 2.491689 7.491137 8.824432 10.690415 8.998546 43 H 3.228102 6.971501 8.519779 10.598559 9.611420 41 42 43 41 H 0.000000 42 H 6.658471 0.000000 43 H 7.237096 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259071 0.0643756 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9210632599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8869138782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000060 -0.000025 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2629 2501. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2447 2226. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 -0.000000737 -0.000000294 2 9 -0.000000046 -0.000001683 0.000000062 3 9 -0.000001088 0.000001143 -0.000000107 4 8 0.000001395 0.000000486 -0.000000135 5 1 0.000001295 0.000000859 -0.000000034 6 7 0.000000299 0.000002031 0.000000015 7 7 0.000000681 0.000001509 -0.000000399 8 7 0.000000458 0.000001882 -0.000000136 9 7 -0.000000079 -0.000000260 0.000000014 10 7 -0.000001030 -0.000001888 0.000000105 11 6 0.000000321 0.000001282 0.000000276 12 6 -0.000000194 0.000002149 0.000000156 13 6 -0.000000039 0.000001710 -0.000000198 14 6 -0.000000563 0.000000995 -0.000000335 15 6 0.000000160 0.000000080 -0.000000370 16 6 -0.000000264 -0.000000210 0.000000000 17 6 -0.000000731 -0.000001358 0.000000009 18 6 -0.000001106 -0.000000726 0.000000137 19 6 -0.000001922 -0.000000071 -0.000000239 20 6 -0.000001000 0.000000777 0.000000790 21 6 0.000000518 0.000000303 0.000000879 22 6 0.000000201 0.000000235 0.000000079 23 6 0.000001868 -0.000000598 -0.000000374 24 6 0.000000289 -0.000000186 -0.000000029 25 6 0.000000115 -0.000000617 -0.000000087 26 6 0.000000792 -0.000001039 -0.000000295 27 6 0.000000370 -0.000000766 0.000000250 28 6 -0.000000512 -0.000001569 0.000000017 29 6 -0.000001127 -0.000001282 0.000000543 30 6 -0.000000564 -0.000001374 -0.000000083 31 6 -0.000000474 -0.000001908 0.000000091 32 1 0.000001051 0.000001389 -0.000000241 33 1 -0.000000682 0.000002431 0.000000080 34 1 0.000000577 -0.000000603 -0.000000215 35 1 -0.000001538 -0.000001346 0.000000337 36 1 -0.000000373 0.000001031 0.000000043 37 1 0.000001739 -0.000001109 -0.000000100 38 1 0.000001326 -0.000001369 -0.000000098 39 1 0.000000752 -0.000001732 -0.000000007 40 1 -0.000001440 -0.000001085 0.000000193 41 1 -0.000000828 -0.000000535 -0.000000072 42 1 -0.000000283 0.000001883 0.000000002 43 1 0.000000822 0.000001877 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000170 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 76 DE= -1.18D-11 DEPred=-9.66D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00184 0.00263 0.00914 0.01048 Eigenvalues --- 0.01214 0.01470 0.01585 0.01600 0.01795 Eigenvalues --- 0.01849 0.01866 0.01971 0.02051 0.02085 Eigenvalues --- 0.02103 0.02149 0.02158 0.02168 0.02194 Eigenvalues --- 0.02201 0.02212 0.02237 0.02269 0.02339 Eigenvalues --- 0.02456 0.02504 0.02590 0.02602 0.02726 Eigenvalues --- 0.02811 0.03601 0.04556 0.05243 0.05598 Eigenvalues --- 0.05855 0.06192 0.06580 0.07213 0.07648 Eigenvalues --- 0.08271 0.08968 0.09309 0.09995 0.12441 Eigenvalues --- 0.12964 0.14395 0.15732 0.15890 0.15962 Eigenvalues --- 0.16000 0.16007 0.16019 0.16050 0.16103 Eigenvalues --- 0.16676 0.17652 0.18126 0.20029 0.21150 Eigenvalues --- 0.21989 0.22261 0.22809 0.22920 0.23883 Eigenvalues --- 0.24107 0.24265 0.24558 0.24830 0.25004 Eigenvalues --- 0.25024 0.25313 0.25959 0.26988 0.27972 Eigenvalues --- 0.28088 0.29780 0.30684 0.30719 0.31657 Eigenvalues --- 0.32430 0.33249 0.34388 0.34812 0.34999 Eigenvalues --- 0.35056 0.35220 0.35253 0.35367 0.35420 Eigenvalues --- 0.35442 0.35508 0.35604 0.35692 0.35775 Eigenvalues --- 0.35987 0.36029 0.36366 0.40105 0.40664 Eigenvalues --- 0.42219 0.42564 0.44009 0.45818 0.46528 Eigenvalues --- 0.46637 0.47825 0.48567 0.48836 0.49907 Eigenvalues --- 0.50644 0.51124 0.52222 0.53016 0.53667 Eigenvalues --- 0.54993 0.56717 0.57690 0.58454 0.63782 Eigenvalues --- 0.65553 0.67270 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.30192289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62017 0.37983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00001 -0.00000 -0.00001 2.98144 R22 2.77233 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.067126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728632 5.240387 7.314398 2 9 0 -1.080630 8.017102 3.886999 3 9 0 3.943622 9.708294 4.068829 4 8 0 3.113791 5.632458 4.849642 5 1 0 3.281590 5.418360 3.910210 6 7 0 5.204492 7.488162 0.927159 7 7 0 4.348007 6.049860 2.433578 8 7 0 4.956669 7.084285 3.061651 9 7 0 2.067641 7.504425 8.474066 10 7 0 -0.542219 9.411719 15.372985 11 6 0 4.520745 6.341028 1.156781 12 6 0 5.456264 7.929051 2.149072 13 6 0 4.961088 7.153280 4.512945 14 6 0 3.563058 6.915940 5.054270 15 6 0 2.450671 8.030461 4.956284 16 6 0 1.092902 7.559633 4.618220 17 6 0 0.153878 8.435545 4.211358 18 6 0 0.396615 9.854059 4.352594 19 6 0 1.686383 10.264975 4.332908 20 6 0 2.694083 9.394445 4.473622 21 6 0 3.120416 7.537262 6.307380 22 6 0 2.339116 6.871200 7.369670 23 6 0 1.068062 5.464917 8.880166 24 6 0 1.346607 6.719938 9.346406 25 6 0 0.942619 7.281765 10.650065 26 6 0 0.409643 6.470471 11.659758 27 6 0 0.024023 7.013112 12.874838 28 6 0 0.173775 8.386757 13.098849 29 6 0 0.711770 9.207168 12.101259 30 6 0 1.091779 8.653223 10.888907 31 6 0 -0.222102 8.953564 14.356555 32 1 0 4.140539 5.702653 0.372660 33 1 0 5.982658 8.833427 2.414484 34 1 0 0.856271 6.508232 4.715144 35 1 0 -0.442581 10.492132 4.624818 36 1 0 3.766604 8.309352 6.712135 37 1 0 0.510232 4.672842 9.357718 38 1 0 0.301997 5.402381 11.507425 39 1 0 -0.386342 6.377717 13.651210 40 1 0 0.828411 10.270504 12.276945 41 1 0 1.508770 9.282370 10.111831 42 1 0 5.361599 8.118908 4.807347 43 1 0 5.603853 6.362634 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949966 5.304367 0.000000 4 O 2.854367 4.919998 4.232107 0.000000 5 H 3.745911 5.077693 4.343614 0.978021 0.000000 6 N 7.611236 6.967294 4.048317 4.816694 4.108555 7 N 5.598105 5.954207 4.027619 2.744973 1.927817 8 N 5.648543 6.164441 2.987658 2.949730 2.510228 9 N 2.566247 5.587095 5.270907 4.211311 5.162762 10 N 9.354016 11.582863 12.165306 11.763927 12.726494 11 C 6.850077 6.452807 4.489051 4.014824 3.157245 12 C 6.914098 6.764549 3.023121 4.249070 3.759572 13 C 4.685730 6.135173 2.785780 2.416355 2.488764 14 C 3.358687 4.913137 2.985492 1.375151 1.905477 15 C 3.723782 3.689667 2.414871 2.490285 2.933899 16 C 3.612815 2.338419 3.611812 2.802063 3.142719 17 C 4.724166 1.343247 4.000296 4.126233 4.356223 18 C 5.642032 2.402799 3.561325 5.045000 5.309822 19 C 5.842735 3.592788 2.339821 4.874907 5.119866 20 C 5.124286 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225237 2.398608 3.203458 22 C 1.742210 5.013657 4.638868 2.912927 3.868703 23 C 1.714175 6.005185 7.030225 4.523074 5.440803 24 C 2.542454 6.113856 6.597543 4.952418 5.915276 25 C 3.988949 7.097416 7.629333 6.409298 7.373513 26 C 4.704784 8.064041 8.977455 7.375118 8.331297 27 C 6.080028 9.110955 10.008649 8.709572 9.670549 28 C 6.765878 9.304212 9.874182 9.180375 10.144012 29 C 6.299476 8.491349 8.672711 8.434110 9.383620 30 C 4.982986 7.358717 7.467238 7.048849 7.997613 31 C 8.196647 10.546356 11.124755 10.608455 11.571501 32 H 7.363335 6.705807 5.453953 4.593746 3.651421 33 H 7.417266 7.261179 2.767656 4.940303 4.603873 34 H 3.020690 2.591158 4.493313 2.425174 2.778113 35 H 6.287196 2.660311 4.490245 6.026173 6.334293 36 H 3.732908 5.618050 2.995904 3.325779 4.055102 37 H 2.445764 6.606337 8.069467 5.293593 6.157236 38 H 4.432043 8.174309 9.334615 7.230851 8.160632 39 H 6.776564 9.925192 11.030111 9.501260 10.452806 40 H 7.123156 8.894574 8.797373 9.049821 9.978158 41 H 4.920529 6.859623 6.528996 6.602165 7.518880 42 H 5.269691 6.508435 2.254377 3.352143 3.524805 43 H 4.697681 6.961446 3.828026 2.595564 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149572 0.000000 10 N 15.665461 14.235332 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188089 14.596301 13 C 3.609606 2.432523 1.452940 4.917908 12.382545 14 C 4.478257 2.869541 2.437421 3.778570 11.382360 15 C 4.910342 3.726487 3.280992 3.577460 10.925792 16 C 5.525777 4.200927 4.192560 3.977526 11.034892 17 C 6.098541 5.142249 5.120013 4.764468 11.225836 18 C 6.359777 5.811029 5.489288 5.029875 11.069151 19 C 5.629113 5.334688 4.735785 4.991511 11.295044 20 C 4.744836 4.252470 3.528427 4.468574 11.369700 21 C 5.769970 4.327318 3.756563 2.409138 9.955586 22 C 7.077922 5.392147 5.045396 1.301677 8.877465 23 C 9.189880 7.256631 7.183225 2.307308 7.767043 24 C 9.292856 7.566016 7.256958 1.377057 6.865348 25 C 10.617959 8.979137 8.586944 2.459720 5.389567 26 C 11.798939 10.040419 9.745750 3.737198 4.831670 27 C 13.031115 11.342160 10.983383 4.876941 3.509229 28 C 13.200971 11.689026 11.194546 5.074826 2.595166 29 C 12.165527 10.800688 10.209814 4.230159 3.509776 30 C 10.840119 9.427253 8.869322 2.846665 4.832414 31 C 14.558296 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146057 33 H 2.151143 3.228110 2.128609 7.335676 14.520028 34 H 5.849455 4.196173 4.458603 4.072998 11.134433 35 H 7.388230 6.890939 6.573341 5.481269 10.802792 36 H 6.017293 4.873334 4.030270 2.576584 9.736093 37 H 10.051688 8.035447 8.076281 3.350257 7.729687 38 H 11.845969 9.956110 9.789069 4.091132 5.632943 39 H 13.942452 12.180181 11.882161 5.839034 3.491987 40 H 12.478347 11.273565 10.588491 4.863000 3.493080 41 H 10.061597 8.801475 8.150130 2.481068 5.648277 42 H 3.934258 3.308037 2.069268 4.967150 12.172064 43 H 4.155993 2.792319 2.085212 5.150370 12.513592 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644955 4.113916 2.695957 1.577708 0.000000 16 C 5.021620 5.027135 3.890895 2.589624 1.476315 17 C 5.725991 5.711818 4.984418 3.826514 2.448320 18 C 6.289917 5.844760 5.306066 4.376215 2.812313 19 C 5.789538 4.943449 4.520923 3.906188 2.442496 20 C 4.864307 3.896223 3.188052 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505249 8.404517 6.089239 4.792490 4.887788 24 C 8.791398 8.375730 6.051000 4.834616 4.712706 25 C 10.188739 9.646701 7.336814 6.189786 5.937500 26 C 11.279647 10.865035 8.500518 7.333140 7.178853 27 C 12.569211 12.057788 9.711617 8.584609 8.344287 28 C 12.872224 12.166011 9.907451 8.852447 8.462422 29 C 11.937531 11.099091 8.936311 7.939750 7.447086 30 C 10.574418 9.795808 7.607514 6.570263 6.118042 31 C 14.267234 13.502448 11.269566 10.247529 9.816360 32 H 1.080243 3.137455 4.463135 4.870628 5.411464 33 H 3.151358 1.079550 2.875767 4.061981 4.424978 34 H 5.110604 5.455583 4.160107 2.758248 2.217531 35 H 7.341222 6.891667 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280217 9.329025 7.030968 5.733315 5.866134 38 H 11.216717 10.978584 8.584610 7.387056 7.378419 39 H 13.423546 12.993916 10.616232 9.476013 9.294189 40 H 12.358485 11.378630 9.331441 8.420120 7.825701 41 H 9.895272 8.989978 6.913685 5.949707 5.388332 42 H 4.146629 2.666727 1.086057 2.177809 2.916077 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075271 3.659973 2.644533 22 C 3.097979 4.146972 4.666210 4.600619 3.857443 23 C 4.748962 5.608755 6.341476 6.640815 6.123950 24 C 4.808867 5.543882 5.971881 6.149625 5.719502 25 C 6.040112 6.588647 6.824439 7.025609 6.758660 26 C 7.157959 7.707502 8.052545 8.349314 8.087573 27 C 8.343437 8.780436 8.991021 9.289920 9.131287 28 C 8.570298 8.887647 8.871281 9.091612 9.042230 29 C 7.671734 7.947149 7.782005 7.900385 7.883240 30 C 6.365332 6.746606 6.681964 6.777345 6.653770 31 C 9.925092 10.165368 10.063446 10.287643 10.313625 32 H 5.546282 6.172339 6.862289 6.520830 5.704336 33 H 5.512596 6.112426 6.000153 4.918096 3.920398 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395634 4.394358 3.716517 2.708997 37 H 5.579956 6.385135 7.204804 7.609467 7.135624 38 H 7.262260 7.902824 8.427219 8.776961 8.434041 39 H 9.229301 9.676636 9.958024 10.307167 10.139910 40 H 8.128644 8.299142 7.947026 7.990235 8.070939 41 H 5.772394 6.112972 5.893432 5.864555 5.762545 42 H 4.309331 5.251269 5.279074 4.282279 2.975568 43 H 4.676043 5.872334 6.293942 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950438 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295024 7.319069 9.048441 9.453520 10.878664 33 H 5.002710 6.455974 8.792335 8.602985 9.779286 34 H 2.953045 3.062203 4.298927 4.661957 5.985741 35 H 4.925161 5.327589 6.757434 6.302700 6.966264 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931788 3.482804 1.080099 2.211392 2.943399 38 H 6.288218 4.840279 2.737382 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954107 6.157828 5.889754 4.632829 3.404753 41 H 4.485160 3.744685 4.035365 2.679222 2.147706 42 H 2.758860 4.154236 6.485830 6.219352 7.373299 43 H 3.083158 4.120396 6.095779 6.160561 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597629 12.712124 11.339852 33 H 11.050663 12.175298 12.169565 11.034290 9.786164 34 H 6.959064 8.217551 8.618653 7.865102 6.540015 35 H 8.148032 8.965719 8.753383 7.673384 6.706314 36 H 6.255369 7.325713 7.328338 6.259452 4.971756 37 H 2.922495 4.252458 5.282276 5.303561 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736371 9.784389 8.718163 7.449981 43 H 8.519365 9.748352 10.033700 9.152532 7.834446 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458326 4.167037 0.000000 34 H 10.004966 5.503865 6.081070 0.000000 35 H 9.855075 7.875591 6.994324 4.191257 0.000000 36 H 8.646499 6.864666 4.863677 3.962581 5.180604 37 H 6.621878 9.745301 9.770691 5.004188 7.561239 38 H 4.582916 11.781662 11.257157 6.904000 8.592453 39 H 2.675719 14.045221 13.147573 9.022993 9.920046 40 H 2.676319 13.173740 11.220498 8.446082 7.760128 41 H 4.595836 10.704766 8.914391 6.102936 5.947992 42 H 11.093319 5.195741 2.573333 4.785474 6.273277 43 H 11.398794 4.810914 3.530613 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591570 2.279656 0.000000 39 H 8.314381 4.705796 2.453753 0.000000 40 H 6.591374 6.321151 4.956601 4.303256 0.000000 41 H 4.195535 4.776350 4.296313 4.955367 2.475281 42 H 2.491685 7.491129 8.824406 10.690392 8.998558 43 H 3.228096 6.971485 8.519744 10.598530 9.611436 41 42 43 41 H 0.000000 42 H 6.658490 0.000000 43 H 7.237118 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200249208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858755645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000032 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2702 2501. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001301 -0.000000287 -0.000000133 2 9 -0.000000261 -0.000001650 0.000000056 3 9 -0.000001106 0.000001174 0.000000096 4 8 0.000001120 0.000000669 -0.000000116 5 1 0.000001176 0.000000791 -0.000000121 6 7 0.000000025 0.000002106 -0.000000094 7 7 0.000000803 0.000001393 -0.000000007 8 7 0.000000237 0.000001723 -0.000000094 9 7 0.000000046 -0.000000100 0.000000012 10 7 -0.000000961 -0.000001918 0.000000172 11 6 0.000000710 0.000001682 0.000000014 12 6 -0.000000242 0.000002016 -0.000000098 13 6 0.000000209 0.000001726 -0.000000075 14 6 0.000000295 0.000000746 0.000000001 15 6 -0.000000226 0.000000340 -0.000000037 16 6 0.000000020 -0.000000488 0.000000072 17 6 -0.000000506 -0.000000946 0.000000075 18 6 -0.000001278 -0.000000820 0.000000173 19 6 -0.000001544 -0.000000118 0.000000170 20 6 -0.000001159 0.000000308 0.000000027 21 6 0.000000043 0.000000549 -0.000000046 22 6 0.000000415 0.000000051 -0.000000008 23 6 0.000001196 -0.000000712 -0.000000134 24 6 0.000000540 -0.000000587 -0.000000031 25 6 0.000000204 -0.000000885 -0.000000021 26 6 0.000000660 -0.000001255 -0.000000034 27 6 0.000000355 -0.000001464 0.000000004 28 6 -0.000000409 -0.000001368 0.000000125 29 6 -0.000000871 -0.000001095 0.000000157 30 6 -0.000000561 -0.000000788 0.000000059 31 6 -0.000000649 -0.000001818 -0.000000064 32 1 0.000000997 0.000001462 -0.000000097 33 1 -0.000000761 0.000002354 0.000000036 34 1 0.000000594 -0.000000613 -0.000000038 35 1 -0.000001623 -0.000001351 0.000000123 36 1 -0.000000409 0.000000897 0.000000027 37 1 0.000001643 -0.000001043 -0.000000148 38 1 0.000001232 -0.000001266 -0.000000108 39 1 0.000000712 -0.000001773 -0.000000066 40 1 -0.000001420 -0.000001045 0.000000149 41 1 -0.000000893 -0.000000538 0.000000099 42 1 -0.000000322 0.000001915 0.000000009 43 1 0.000000667 0.000002027 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000037 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 77 DE= -2.96D-11 DEPred=-5.07D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00176 0.00276 0.00940 0.01014 Eigenvalues --- 0.01204 0.01479 0.01552 0.01583 0.01787 Eigenvalues --- 0.01847 0.01873 0.01965 0.02043 0.02081 Eigenvalues --- 0.02103 0.02149 0.02157 0.02173 0.02197 Eigenvalues --- 0.02202 0.02212 0.02236 0.02272 0.02358 Eigenvalues --- 0.02449 0.02505 0.02583 0.02592 0.02749 Eigenvalues --- 0.02836 0.03609 0.04819 0.05260 0.05618 Eigenvalues --- 0.05876 0.06153 0.06664 0.07302 0.07677 Eigenvalues --- 0.08311 0.08985 0.09337 0.10018 0.12371 Eigenvalues --- 0.13018 0.14551 0.15730 0.15899 0.15964 Eigenvalues --- 0.16000 0.16007 0.16018 0.16055 0.16104 Eigenvalues --- 0.16690 0.17690 0.18126 0.20066 0.21222 Eigenvalues --- 0.22004 0.22377 0.22833 0.22960 0.23896 Eigenvalues --- 0.24097 0.24266 0.24526 0.24836 0.25002 Eigenvalues --- 0.25024 0.25387 0.25976 0.27108 0.27975 Eigenvalues --- 0.28096 0.29892 0.30706 0.30958 0.31894 Eigenvalues --- 0.32379 0.33253 0.34380 0.34851 0.34999 Eigenvalues --- 0.35056 0.35216 0.35254 0.35359 0.35417 Eigenvalues --- 0.35437 0.35487 0.35663 0.35686 0.35770 Eigenvalues --- 0.35987 0.36022 0.36436 0.40167 0.40738 Eigenvalues --- 0.42211 0.42564 0.44078 0.45820 0.46550 Eigenvalues --- 0.46668 0.47851 0.48750 0.48863 0.49958 Eigenvalues --- 0.50680 0.51123 0.52344 0.53060 0.53699 Eigenvalues --- 0.55140 0.56720 0.57749 0.58420 0.63739 Eigenvalues --- 0.66204 0.67330 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.86629770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48711 0.51289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000032 0.000004 NO Predicted change in Energy=-1.395482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728607 5.240400 7.314389 2 9 0 -1.080637 8.017069 3.886966 3 9 0 3.943599 9.708300 4.068812 4 8 0 3.113800 5.632461 4.849649 5 1 0 3.281604 5.418361 3.910219 6 7 0 5.204514 7.488160 0.927169 7 7 0 4.348027 6.049861 2.433590 8 7 0 4.956678 7.084293 3.061662 9 7 0 2.067631 7.504431 8.474065 10 7 0 -0.542173 9.411709 15.373009 11 6 0 4.520772 6.341024 1.156792 12 6 0 5.456275 7.929057 2.149082 13 6 0 4.961085 7.153297 4.512955 14 6 0 3.563054 6.915949 5.054271 15 6 0 2.450659 8.030458 4.956272 16 6 0 1.092895 7.559618 4.618199 17 6 0 0.153866 8.435522 4.211332 18 6 0 0.396590 9.854039 4.352568 19 6 0 1.686354 10.264963 4.332887 20 6 0 2.694062 9.394443 4.473606 21 6 0 3.120398 7.537274 6.307375 22 6 0 2.339099 6.871210 7.369666 23 6 0 1.068042 5.464927 8.880159 24 6 0 1.346595 6.719944 9.346404 25 6 0 0.942618 7.281768 10.650068 26 6 0 0.409605 6.470479 11.659746 27 6 0 0.023997 7.013116 12.874832 28 6 0 0.173797 8.386753 13.098864 29 6 0 0.711827 9.207159 12.101288 30 6 0 1.091824 8.653217 10.888930 31 6 0 -0.222067 8.953556 14.356574 32 1 0 4.140575 5.702642 0.372673 33 1 0 5.982663 8.833437 2.414492 34 1 0 0.856272 6.508215 4.715122 35 1 0 -0.442611 10.492104 4.624790 36 1 0 3.766576 8.309371 6.712131 37 1 0 0.510212 4.672851 9.357710 38 1 0 0.301920 5.402395 11.507398 39 1 0 -0.386396 6.377725 13.651191 40 1 0 0.828507 10.270487 12.276990 41 1 0 1.508843 9.282360 10.111866 42 1 0 5.361587 8.118930 4.807355 43 1 0 5.603854 6.362659 4.907879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949965 5.304364 0.000000 4 O 2.854367 4.920001 4.232107 0.000000 5 H 3.745910 5.077693 4.343612 0.978021 0.000000 6 N 7.611237 6.967300 4.048314 4.816696 4.108557 7 N 5.598105 5.954208 4.027615 2.744974 1.927819 8 N 5.648546 6.164444 2.987656 2.949731 2.510230 9 N 2.566247 5.587116 5.270916 4.211310 5.162762 10 N 9.354017 11.582925 12.165320 11.763927 12.726495 11 C 6.850077 6.452810 4.489046 4.014825 3.157246 12 C 6.914101 6.764555 3.023120 4.249072 3.759574 13 C 4.685736 6.135175 2.785781 2.416355 2.488766 14 C 3.358689 4.913139 2.985493 1.375151 1.905477 15 C 3.723775 3.689667 2.414872 2.490284 2.933896 16 C 3.612803 2.338419 3.611810 2.802064 3.142717 17 C 4.724149 1.343247 4.000294 4.126234 4.356223 18 C 5.642014 2.402799 3.561325 5.045001 5.309823 19 C 5.842719 3.592786 2.339821 4.874906 5.119865 20 C 5.124278 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872092 3.225241 2.398608 3.203457 22 C 1.742210 5.013660 4.638872 2.912927 3.868702 23 C 1.714175 6.005183 7.030228 4.523075 5.440802 24 C 2.542454 6.113874 6.597551 4.952417 5.915276 25 C 3.988949 7.097449 7.629343 6.409298 7.373514 26 C 4.704784 8.064049 8.977465 7.375118 8.331297 27 C 6.080028 9.110975 10.008660 8.709572 9.670549 28 C 6.765879 9.304264 9.874195 9.180375 10.144013 29 C 6.299478 8.491426 8.672725 8.434109 9.383621 30 C 4.982987 7.358789 7.467251 7.048849 7.997615 31 C 8.196648 10.546414 11.124768 10.608454 11.571502 32 H 7.363333 6.705809 5.453947 4.593746 3.651421 33 H 7.417270 7.261187 2.767659 4.940305 4.603875 34 H 3.020681 2.591158 4.493311 2.425174 2.778108 35 H 6.287172 2.660313 4.490245 6.026172 6.334293 36 H 3.732910 5.618049 2.995910 3.325779 4.055102 37 H 2.445763 6.606332 8.069469 5.293593 6.157236 38 H 4.432043 8.174287 9.334624 7.230852 8.160631 39 H 6.776564 9.925196 11.030122 9.501260 10.452806 40 H 7.123157 8.894674 8.797388 9.049820 9.978160 41 H 4.920531 6.859720 6.529010 6.602165 7.518883 42 H 5.269696 6.508436 2.254380 3.352144 3.524806 43 H 4.697690 6.961448 3.828027 2.595564 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149571 0.000000 10 N 15.665464 14.235331 13.682964 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400109 12 C 1.323194 2.200122 1.340159 7.188090 14.596298 13 C 3.609606 2.432524 1.452940 4.917903 12.382530 14 C 4.478257 2.869540 2.437421 3.778570 11.382358 15 C 4.910344 3.726485 3.280992 3.577469 10.925810 16 C 5.525778 4.200925 4.192561 3.977544 11.034928 17 C 6.098547 5.142250 5.120017 4.764486 11.225883 18 C 6.359786 5.811033 5.489293 5.029888 11.069194 19 C 5.629120 5.334689 4.735788 4.991519 11.295073 20 C 4.744839 4.252468 3.528429 4.468583 11.369719 21 C 5.769971 4.327318 3.756564 2.409137 9.955584 22 C 7.077923 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183227 2.307307 7.767045 24 C 9.292858 7.566016 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586943 2.459720 5.389567 26 C 11.798942 10.040420 9.745753 3.737201 4.831670 27 C 13.031119 11.342161 10.983383 4.876943 3.509229 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165530 10.800687 10.209806 4.230157 3.509775 30 C 10.840122 9.427252 8.869315 2.846661 4.832414 31 C 14.558299 13.094837 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146065 33 H 2.151142 3.228109 2.128609 7.335677 14.520022 34 H 5.849452 4.196168 4.458601 4.073020 11.134473 35 H 7.388242 6.890943 6.573346 5.481280 10.802841 36 H 6.017295 4.873334 4.030271 2.576578 9.736082 37 H 10.051689 8.035447 8.076282 3.350258 7.729691 38 H 11.845974 9.956113 9.789076 4.091137 5.632943 39 H 13.942456 12.180182 11.882164 5.839037 3.491988 40 H 12.478350 11.273563 10.588479 4.862996 3.493079 41 H 10.061600 8.801474 8.150119 2.481062 5.648276 42 H 3.934258 3.308037 2.069268 4.967144 12.172046 43 H 4.155993 2.792320 2.085212 5.150360 12.513565 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644954 4.113919 2.695957 1.577706 0.000000 16 C 5.021619 5.027138 3.890896 2.589625 1.476315 17 C 5.725994 5.711824 4.984420 3.826515 2.448320 18 C 6.289923 5.844769 5.306067 4.376215 2.812313 19 C 5.789542 4.943457 4.520923 3.906186 2.442495 20 C 4.864307 3.896227 3.188052 2.689842 1.467197 21 C 5.469969 4.785522 2.599137 1.467058 1.586588 22 C 6.606102 6.171736 3.887825 2.619374 2.679696 23 C 8.505250 8.404519 6.089241 4.792491 4.887788 24 C 8.791400 8.375731 6.050997 4.834616 4.712713 25 C 10.188742 9.646702 7.336807 6.189786 5.937511 26 C 11.279649 10.865039 8.500520 7.333143 7.178858 27 C 12.569214 12.057790 9.711615 8.584610 8.344295 28 C 12.872228 12.166009 9.907440 8.852445 8.462437 29 C 11.937536 11.099087 8.936293 7.939746 7.447107 30 C 10.574423 9.795805 7.607496 6.570260 6.118063 31 C 14.267238 13.502446 11.269553 10.247527 9.816377 32 H 1.080243 3.137454 4.463135 4.870627 5.411462 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110599 5.455583 4.160107 2.758249 2.217531 35 H 7.341230 6.891677 6.352958 5.386901 3.813213 36 H 5.941800 4.880691 2.756761 2.175212 2.211893 37 H 9.280217 9.329027 7.030970 5.733316 5.866133 38 H 11.216719 10.978592 8.584621 7.387062 7.378418 39 H 13.423548 12.993921 10.616234 9.476016 9.294193 40 H 12.358491 11.378623 9.331415 8.420115 7.825728 41 H 9.895278 8.989972 6.913660 5.949702 5.388360 42 H 4.146629 2.666727 1.086057 2.177809 2.916077 43 H 3.904380 3.175901 1.092806 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741732 4.075267 3.659968 2.644532 22 C 3.097983 4.146974 4.666207 4.600615 3.857443 23 C 4.748963 5.608752 6.341469 6.640808 6.123949 24 C 4.808881 5.543896 5.971889 6.149630 5.719508 25 C 6.040134 6.588672 6.824458 7.025622 6.758671 26 C 7.157967 7.707508 8.052546 8.349315 8.087579 27 C 8.343452 8.780451 8.991031 9.289927 9.131296 28 C 8.570330 8.887688 8.871316 9.091636 9.042248 29 C 7.671780 7.947210 7.782062 7.900424 7.883265 30 C 6.365377 6.746664 6.682017 6.777380 6.653793 31 C 9.925126 10.165413 10.063485 10.287670 10.313644 32 H 5.546279 6.172341 6.862295 6.520833 5.704335 33 H 5.512601 6.112433 6.000165 4.918106 3.920404 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160856 3.326626 36 H 3.477823 4.395633 4.394354 3.716512 2.708996 37 H 5.579955 6.385129 7.204794 7.609458 7.135622 38 H 7.262253 7.902808 8.427200 8.776949 8.434040 39 H 9.229308 9.676640 9.958023 10.307167 10.139916 40 H 8.128701 8.299221 7.947103 7.990287 8.070970 41 H 5.772454 6.113052 5.893508 5.864607 5.762577 42 H 4.309332 5.251270 5.279075 4.282278 2.975568 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705394 4.229605 32 H 6.295024 7.319069 9.048441 9.453522 10.878668 33 H 5.002713 6.455977 8.792338 8.602986 9.779286 34 H 2.953049 3.062212 4.298933 4.661976 5.985768 35 H 4.925155 5.327582 6.757422 6.302705 6.966282 36 H 1.085130 2.130341 4.480323 3.914330 4.953590 37 H 4.931788 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035370 2.679222 2.147707 42 H 2.758861 4.154236 6.485831 6.219348 7.373291 43 H 3.083158 4.120394 6.095779 6.160553 7.452826 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912503 13.227529 13.597636 12.712134 11.339860 33 H 11.050668 12.175301 12.169562 11.034282 9.786157 34 H 6.959076 8.217571 8.618689 7.865151 6.540063 35 H 8.148028 8.965727 8.753421 7.673449 6.706373 36 H 6.255372 7.325712 7.328329 6.259434 4.971738 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736368 9.784376 8.718139 7.449959 43 H 8.519364 9.748345 10.033679 9.152499 7.834414 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.005004 5.503858 6.081071 0.000000 35 H 9.855120 7.875599 6.994336 4.191257 0.000000 36 H 8.646488 6.864666 4.863680 3.962584 5.180596 37 H 6.621881 9.745301 9.770694 5.004192 7.561224 38 H 4.582915 11.781660 11.257168 6.903996 8.592425 39 H 2.675719 14.045222 13.147579 9.023003 9.920040 40 H 2.676319 13.173753 11.220485 8.446141 7.760220 41 H 4.595836 10.704778 8.914379 6.102997 5.948080 42 H 11.093303 5.195741 2.573334 4.785475 6.273277 43 H 11.398769 4.810915 3.530611 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591581 2.279645 0.000000 39 H 8.314385 4.705793 2.453752 0.000000 40 H 6.591349 6.321158 4.956601 4.303257 0.000000 41 H 4.195505 4.776357 4.296313 4.955367 2.475280 42 H 2.491686 7.491130 8.824419 10.690395 8.998525 43 H 3.228096 6.971487 8.519757 10.598530 9.611392 41 42 43 41 H 0.000000 42 H 6.658456 0.000000 43 H 7.237075 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193613877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852120483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000009 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2923 1786. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001239 -0.000000217 -0.000000169 2 9 -0.000000256 -0.000001679 0.000000044 3 9 -0.000001172 0.000001154 0.000000157 4 8 0.000001147 0.000000767 -0.000000113 5 1 0.000001212 0.000000771 -0.000000126 6 7 0.000000135 0.000002022 -0.000000043 7 7 0.000000809 0.000001467 -0.000000071 8 7 0.000000257 0.000001799 -0.000000103 9 7 -0.000000022 -0.000000149 -0.000000061 10 7 -0.000000965 -0.000001967 0.000000085 11 6 0.000000568 0.000001570 0.000000017 12 6 -0.000000315 0.000002066 0.000000035 13 6 0.000000153 0.000001719 -0.000000053 14 6 0.000000127 0.000000588 -0.000000089 15 6 -0.000000060 0.000000575 -0.000000146 16 6 -0.000000028 -0.000000475 0.000000107 17 6 -0.000000527 -0.000000934 0.000000093 18 6 -0.000001221 -0.000000967 0.000000158 19 6 -0.000001426 -0.000000074 0.000000158 20 6 -0.000001247 0.000000318 -0.000000007 21 6 0.000000089 0.000000444 0.000000045 22 6 0.000000545 0.000000045 0.000000035 23 6 0.000001334 -0.000000694 -0.000000111 24 6 0.000000450 -0.000000578 0.000000005 25 6 0.000000225 -0.000000824 -0.000000001 26 6 0.000000700 -0.000001190 -0.000000116 27 6 0.000000383 -0.000001381 0.000000033 28 6 -0.000000412 -0.000001514 0.000000027 29 6 -0.000000872 -0.000001104 0.000000140 30 6 -0.000000580 -0.000000920 0.000000023 31 6 -0.000000671 -0.000001680 0.000000171 32 1 0.000000995 0.000001455 -0.000000145 33 1 -0.000000747 0.000002390 0.000000032 34 1 0.000000579 -0.000000658 -0.000000042 35 1 -0.000001643 -0.000001304 0.000000154 36 1 -0.000000396 0.000000921 0.000000023 37 1 0.000001612 -0.000001063 -0.000000133 38 1 0.000001263 -0.000001322 -0.000000108 39 1 0.000000736 -0.000001782 -0.000000041 40 1 -0.000001472 -0.000001011 0.000000144 41 1 -0.000000931 -0.000000518 0.000000068 42 1 -0.000000332 0.000001938 -0.000000017 43 1 0.000000736 0.000001992 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000884 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 0.000000038 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 78 DE= -1.47D-10 DEPred=-1.40D-11 R= 1.06D+01 Trust test= 1.06D+01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00178 0.00269 0.00929 0.01034 Eigenvalues --- 0.01206 0.01457 0.01564 0.01588 0.01790 Eigenvalues --- 0.01852 0.01871 0.01964 0.02043 0.02080 Eigenvalues --- 0.02103 0.02148 0.02155 0.02165 0.02191 Eigenvalues --- 0.02201 0.02212 0.02235 0.02274 0.02358 Eigenvalues --- 0.02450 0.02506 0.02586 0.02593 0.02745 Eigenvalues --- 0.02809 0.03590 0.04657 0.05245 0.05606 Eigenvalues --- 0.05844 0.06169 0.06624 0.07241 0.07642 Eigenvalues --- 0.08296 0.08805 0.09290 0.09944 0.12370 Eigenvalues --- 0.13043 0.14356 0.15711 0.15894 0.15963 Eigenvalues --- 0.16000 0.16006 0.16017 0.16053 0.16104 Eigenvalues --- 0.16659 0.17654 0.18157 0.20082 0.21202 Eigenvalues --- 0.22005 0.22343 0.22775 0.22952 0.23902 Eigenvalues --- 0.24104 0.24266 0.24528 0.24822 0.25001 Eigenvalues --- 0.25018 0.25413 0.25973 0.27065 0.27953 Eigenvalues --- 0.28214 0.29785 0.30652 0.30943 0.31904 Eigenvalues --- 0.32363 0.33248 0.34382 0.34841 0.35004 Eigenvalues --- 0.35056 0.35220 0.35258 0.35364 0.35415 Eigenvalues --- 0.35435 0.35498 0.35655 0.35691 0.35770 Eigenvalues --- 0.35987 0.36022 0.36470 0.40192 0.40654 Eigenvalues --- 0.42198 0.42561 0.43648 0.45819 0.46515 Eigenvalues --- 0.46651 0.47831 0.48562 0.48778 0.49903 Eigenvalues --- 0.50632 0.51178 0.52297 0.52996 0.53667 Eigenvalues --- 0.55094 0.56711 0.57753 0.58375 0.63683 Eigenvalues --- 0.66086 0.67230 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.19120618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46410067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -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 0.000264 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.361946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728649 5.240380 7.314402 2 9 0 -1.080630 8.017120 3.887030 3 9 0 3.943631 9.708291 4.068830 4 8 0 3.113790 5.632456 4.849638 5 1 0 3.281584 5.418361 3.910205 6 7 0 5.204483 7.488159 0.927151 7 7 0 4.347997 6.049858 2.433572 8 7 0 4.956665 7.084280 3.061644 9 7 0 2.067647 7.504422 8.474065 10 7 0 -0.542247 9.411724 15.372970 11 6 0 4.520731 6.341027 1.156774 12 6 0 5.456260 7.929046 2.149064 13 6 0 4.961089 7.153274 4.512938 14 6 0 3.563061 6.915936 5.054268 15 6 0 2.450679 8.030462 4.956290 16 6 0 1.092905 7.559640 4.618235 17 6 0 0.153882 8.435557 4.211381 18 6 0 0.396625 9.854070 4.352616 19 6 0 1.686395 10.264980 4.332923 20 6 0 2.694093 9.394446 4.473629 21 6 0 3.120428 7.537257 6.307381 22 6 0 2.339128 6.871195 7.369672 23 6 0 1.068074 5.464912 8.880168 24 6 0 1.346614 6.719935 9.346406 25 6 0 0.942620 7.281764 10.650061 26 6 0 0.409658 6.470468 11.659761 27 6 0 0.024030 7.013110 12.874837 28 6 0 0.173761 8.386759 13.098840 29 6 0 0.711742 9.207173 12.101243 30 6 0 1.091758 8.653226 10.888894 31 6 0 -0.222124 8.953568 14.356542 32 1 0 4.140520 5.702654 0.372655 33 1 0 5.982658 8.833419 2.414475 34 1 0 0.856270 6.508240 4.715160 35 1 0 -0.442566 10.492146 4.624846 36 1 0 3.766621 8.309342 6.712136 37 1 0 0.510245 4.672837 9.357720 38 1 0 0.302030 5.402375 11.507435 39 1 0 -0.386323 6.377714 13.651214 40 1 0 0.828367 10.270511 12.276923 41 1 0 1.508739 9.282374 10.111814 42 1 0 5.361603 8.118901 4.807339 43 1 0 5.603855 6.362627 4.907849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229648 0.000000 3 F 5.949968 5.304367 0.000000 4 O 2.854365 4.920000 4.232107 0.000000 5 H 3.745910 5.077696 4.343613 0.978021 0.000000 6 N 7.611235 6.967304 4.048319 4.816693 4.108554 7 N 5.598102 5.954213 4.027619 2.744971 1.927815 8 N 5.648540 6.164445 2.987657 2.949730 2.510227 9 N 2.566248 5.587075 5.270906 4.211311 5.162762 10 N 9.354015 11.582815 12.165304 11.763927 12.726492 11 C 6.850075 6.452816 4.489051 4.014823 3.157243 12 C 6.914097 6.764556 3.023122 4.249070 3.759571 13 C 4.685727 6.135174 2.785779 2.416355 2.488764 14 C 3.358685 4.913138 2.985493 1.375151 1.905476 15 C 3.723785 3.689667 2.414871 2.490286 2.933900 16 C 3.612819 2.338419 3.611812 2.802064 3.142722 17 C 4.724171 1.343247 4.000297 4.126234 4.356226 18 C 5.642039 2.402799 3.561325 5.045001 5.309824 19 C 5.842740 3.592788 2.339821 4.874908 5.119867 20 C 5.124289 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872090 3.225239 2.398609 3.203458 22 C 1.742210 5.013650 4.638869 2.912928 3.868703 23 C 1.714175 6.005175 7.030225 4.523073 5.440801 24 C 2.542454 6.113836 6.597543 4.952417 5.915275 25 C 3.988949 7.097386 7.629332 6.409298 7.373512 26 C 4.704784 8.064021 8.977454 7.375117 8.331296 27 C 6.080028 9.110927 10.008648 8.709572 9.670549 28 C 6.765878 9.304170 9.874180 9.180375 10.144011 29 C 6.299476 8.491297 8.672709 8.434110 9.383618 30 C 4.982985 7.358669 7.467236 7.048849 7.997611 31 C 8.196646 10.546310 11.124753 10.608455 11.571499 32 H 7.363333 6.705818 5.453953 4.593744 3.651418 33 H 7.417265 7.261185 2.767657 4.940303 4.603872 34 H 3.020691 2.591158 4.493314 2.425176 2.778118 35 H 6.287204 2.660310 4.490245 6.026175 6.334295 36 H 3.732906 5.618048 2.995907 3.325779 4.055102 37 H 2.445764 6.606328 8.069467 5.293592 6.157235 38 H 4.432043 8.174302 9.334614 7.230850 8.160631 39 H 6.776564 9.925170 11.030110 9.501259 10.452806 40 H 7.123155 8.894512 8.797371 9.049821 9.978156 41 H 4.920528 6.859566 6.528994 6.602165 7.518878 42 H 5.269688 6.508433 2.254374 3.352143 3.524805 43 H 4.697676 6.961448 3.828024 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149573 0.000000 10 N 15.665462 14.235331 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400102 12 C 1.323194 2.200122 1.340159 7.188091 14.596305 13 C 3.609606 2.432523 1.452940 4.917910 12.382552 14 C 4.478258 2.869540 2.437421 3.778571 11.382361 15 C 4.910345 3.726488 3.280992 3.577453 10.925782 16 C 5.525784 4.200931 4.192563 3.977512 11.034866 17 C 6.098549 5.142253 5.120017 4.764451 11.225799 18 C 6.359783 5.811032 5.489290 5.029861 11.069117 19 C 5.629117 5.334689 4.735786 4.991502 11.295022 20 C 4.744839 4.252470 3.528427 4.468570 11.369689 21 C 5.769971 4.327317 3.756563 2.409138 9.955587 22 C 7.077922 5.392146 5.045395 1.301677 8.877465 23 C 9.189879 7.256628 7.183224 2.307308 7.767042 24 C 9.292855 7.566014 7.256958 1.377057 6.865348 25 C 10.617959 8.979136 8.586946 2.459720 5.389566 26 C 11.798938 10.040417 9.745750 3.737197 4.831670 27 C 13.031115 11.342159 10.983384 4.876941 3.509228 28 C 13.200971 11.689024 11.194549 5.074826 2.595166 29 C 12.165528 10.800688 10.209819 4.230161 3.509776 30 C 10.840120 9.427252 8.869326 2.846666 4.832414 31 C 14.558297 13.094836 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146051 33 H 2.151142 3.228109 2.128609 7.335679 14.520035 34 H 5.849462 4.196179 4.458607 4.072982 11.134405 35 H 7.388236 6.890942 6.573343 5.481255 10.802751 36 H 6.017295 4.873333 4.030270 2.576588 9.736100 37 H 10.051686 8.035444 8.076279 3.350257 7.729685 38 H 11.845967 9.956107 9.789066 4.091129 5.632943 39 H 13.942452 12.180179 11.882161 5.839033 3.491987 40 H 12.478349 11.273564 10.588497 4.863002 3.493080 41 H 10.061599 8.801474 8.150136 2.481071 5.648277 42 H 3.934258 3.308037 2.069268 4.967153 12.172074 43 H 4.155992 2.792319 2.085213 5.150375 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644957 4.113918 2.695956 1.577708 0.000000 16 C 5.021626 5.027140 3.890896 2.589624 1.476315 17 C 5.725998 5.711823 4.984419 3.826514 2.448320 18 C 6.289922 5.844764 5.306065 4.376215 2.812313 19 C 5.789541 4.943452 4.520922 3.906189 2.442496 20 C 4.864309 3.896225 3.188051 2.689844 1.467196 21 C 5.469969 4.785521 2.599135 1.467057 1.586588 22 C 6.606101 6.171735 3.887825 2.619373 2.679693 23 C 8.505247 8.404516 6.089239 4.792488 4.887787 24 C 8.791396 8.375731 6.051002 4.834615 4.712701 25 C 10.188737 9.646703 7.336818 6.189786 5.937493 26 C 11.279645 10.865035 8.500519 7.333139 7.178848 27 C 12.569209 12.057789 9.711620 8.584608 8.344280 28 C 12.872222 12.166014 9.907457 8.852447 8.462412 29 C 11.937529 11.099096 8.936321 7.939752 7.447073 30 C 10.574416 9.795813 7.607522 6.570265 6.118030 31 C 14.267232 13.502452 11.269574 10.247530 9.816350 32 H 1.080243 3.137454 4.463135 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061982 4.424980 34 H 5.110611 5.455589 4.160109 2.758248 2.217531 35 H 7.341227 6.891670 6.352958 5.386903 3.813215 36 H 5.941800 4.880690 2.756759 2.175211 2.211894 37 H 9.280214 9.329024 7.030968 5.733314 5.866133 38 H 11.216715 10.978582 8.584607 7.387054 7.378417 39 H 13.423544 12.993916 10.616233 9.476012 9.294184 40 H 12.358483 11.378637 9.331453 8.420123 7.825687 41 H 9.895269 8.989984 6.913697 5.949710 5.388317 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741732 4.075271 3.659974 2.644534 22 C 3.097973 4.146967 4.666207 4.600618 3.857442 23 C 4.748955 5.608748 6.341473 6.640814 6.123950 24 C 4.808854 5.543866 5.971869 6.149618 5.719498 25 C 6.040094 6.588623 6.824418 7.025597 6.758654 26 C 7.157947 7.707487 8.052533 8.349307 8.087569 27 C 8.343421 8.780415 8.991003 9.289909 9.131281 28 C 8.570275 8.887615 8.871251 9.091593 9.042221 29 C 7.671705 7.947108 7.781966 7.900361 7.883228 30 C 6.365304 6.746568 6.681928 6.777322 6.653759 31 C 9.925067 10.165333 10.063413 10.287622 10.313615 32 H 5.546288 6.172347 6.862295 6.520834 5.704338 33 H 5.512600 6.112430 6.000157 4.918098 3.920399 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395634 4.394359 3.716519 2.709000 37 H 5.579951 6.385129 7.204801 7.609467 7.135624 38 H 7.262256 7.902819 8.427216 8.776959 8.434040 39 H 9.229289 9.676621 9.958011 10.307159 10.139906 40 H 8.128610 8.299093 7.946978 7.990204 8.070924 41 H 5.772360 6.112925 5.893386 5.864525 5.762530 42 H 4.309330 5.251267 5.279071 4.282275 2.975565 43 H 4.676044 5.872335 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493014 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295024 7.319068 9.048437 9.453516 10.878660 33 H 5.002711 6.455975 8.792335 8.602987 9.779290 34 H 2.953042 3.062195 4.298917 4.661940 5.985720 35 H 4.925162 5.327587 6.757432 6.302687 6.966241 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931788 3.482804 1.080099 2.211391 2.943399 38 H 6.288215 4.840277 2.737383 2.738096 2.162764 39 H 8.220324 6.865083 5.070637 4.653124 3.404455 40 H 6.954110 6.157829 5.889753 4.632829 3.404753 41 H 4.485163 3.744686 4.035364 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219354 7.373304 43 H 3.083157 4.120396 6.095779 6.160565 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227522 13.597624 12.712118 11.339846 33 H 11.050664 12.175301 12.169571 11.034298 9.786172 34 H 6.959049 8.217533 8.618628 7.865072 6.539986 35 H 8.148019 8.965699 8.753347 7.673337 6.706272 36 H 6.255370 7.325714 7.328344 6.259462 4.971766 37 H 2.922496 4.252458 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736374 9.784398 8.718175 7.449993 43 H 8.519368 9.748358 10.033712 9.152548 7.834460 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458332 4.167036 0.000000 34 H 10.004939 5.503873 6.081074 0.000000 35 H 9.855036 7.875597 6.994327 4.191257 0.000000 36 H 8.646505 6.864666 4.863678 3.962578 5.180605 37 H 6.621876 9.745297 9.770691 5.004179 7.561237 38 H 4.582916 11.781660 11.257155 6.903993 8.592452 39 H 2.675719 14.045218 13.147574 9.022978 9.920032 40 H 2.676319 13.173734 11.220509 8.446047 7.760069 41 H 4.595836 10.704760 8.914401 6.102902 5.947937 42 H 11.093329 5.195741 2.573333 4.785473 6.273274 43 H 11.398807 4.810914 3.530612 4.753724 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591566 2.279661 0.000000 39 H 8.314381 4.705797 2.453753 0.000000 40 H 6.591386 6.321147 4.956601 4.303256 0.000000 41 H 4.195550 4.776346 4.296313 4.955367 2.475281 42 H 2.491683 7.491129 8.824403 10.690393 8.998574 43 H 3.228092 6.971486 8.519740 10.598533 9.611457 41 42 43 41 H 0.000000 42 H 6.658505 0.000000 43 H 7.237137 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205382004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863888345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000009 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2885. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2316 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2885. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2524 1759. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000305 -0.000000091 2 9 -0.000000306 -0.000001665 0.000000064 3 9 -0.000001190 0.000001132 0.000000028 4 8 0.000001009 0.000000604 -0.000000112 5 1 0.000001185 0.000000770 -0.000000125 6 7 -0.000000017 0.000002007 -0.000000106 7 7 0.000000836 0.000001509 -0.000000117 8 7 0.000000272 0.000001779 -0.000000064 9 7 0.000000117 -0.000000148 0.000000051 10 7 -0.000000936 -0.000001955 0.000000123 11 6 0.000000639 0.000001573 -0.000000115 12 6 -0.000000218 0.000002060 0.000000107 13 6 0.000000208 0.000001669 -0.000000028 14 6 0.000000466 0.000001080 -0.000000080 15 6 -0.000000359 0.000000014 0.000000073 16 6 0.000000039 -0.000000495 -0.000000020 17 6 -0.000000453 -0.000000944 -0.000000006 18 6 -0.000001350 -0.000000805 0.000000088 19 6 -0.000001638 -0.000000163 0.000000105 20 6 -0.000000868 0.000000527 0.000000235 21 6 -0.000000009 0.000000577 0.000000073 22 6 0.000000354 0.000000125 -0.000000097 23 6 0.000001181 -0.000000710 -0.000000096 24 6 0.000000497 -0.000000574 -0.000000066 25 6 0.000000201 -0.000000891 -0.000000017 26 6 0.000000651 -0.000001238 -0.000000020 27 6 0.000000373 -0.000001517 -0.000000044 28 6 -0.000000398 -0.000001387 0.000000084 29 6 -0.000000869 -0.000001094 0.000000143 30 6 -0.000000538 -0.000000790 0.000000066 31 6 -0.000000696 -0.000001730 0.000000049 32 1 0.000001011 0.000001440 -0.000000127 33 1 -0.000000733 0.000002362 0.000000020 34 1 0.000000586 -0.000000598 -0.000000069 35 1 -0.000001603 -0.000001354 0.000000223 36 1 -0.000000396 0.000000921 0.000000011 37 1 0.000001673 -0.000001059 -0.000000147 38 1 0.000001220 -0.000001259 -0.000000104 39 1 0.000000705 -0.000001779 -0.000000051 40 1 -0.000001413 -0.000001036 0.000000156 41 1 -0.000000891 -0.000000534 0.000000105 42 1 -0.000000302 0.000001852 0.000000003 43 1 0.000000657 0.000002028 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000880 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 0.000000041 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 DE= 1.57D-10 DEPred=-1.36D-11 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00182 0.00285 0.00953 0.01057 Eigenvalues --- 0.01197 0.01478 0.01565 0.01586 0.01792 Eigenvalues --- 0.01854 0.01866 0.01965 0.02047 0.02082 Eigenvalues --- 0.02103 0.02150 0.02159 0.02183 0.02201 Eigenvalues --- 0.02208 0.02213 0.02233 0.02275 0.02347 Eigenvalues --- 0.02453 0.02507 0.02587 0.02599 0.02771 Eigenvalues --- 0.02818 0.03613 0.04823 0.05224 0.05654 Eigenvalues --- 0.05898 0.06227 0.06668 0.07279 0.07694 Eigenvalues --- 0.08309 0.08915 0.09261 0.09868 0.12396 Eigenvalues --- 0.13030 0.14524 0.15737 0.15892 0.15965 Eigenvalues --- 0.16001 0.16007 0.16018 0.16053 0.16106 Eigenvalues --- 0.16679 0.17675 0.18163 0.20070 0.21236 Eigenvalues --- 0.22008 0.22344 0.22813 0.22934 0.23892 Eigenvalues --- 0.24110 0.24275 0.24554 0.24853 0.25005 Eigenvalues --- 0.25030 0.25424 0.25980 0.27153 0.28001 Eigenvalues --- 0.28287 0.29892 0.30754 0.31023 0.31899 Eigenvalues --- 0.32378 0.33252 0.34399 0.34834 0.35006 Eigenvalues --- 0.35064 0.35220 0.35254 0.35365 0.35421 Eigenvalues --- 0.35443 0.35505 0.35633 0.35694 0.35772 Eigenvalues --- 0.35987 0.36030 0.36489 0.40293 0.40760 Eigenvalues --- 0.42213 0.42565 0.44013 0.45820 0.46588 Eigenvalues --- 0.46652 0.47826 0.48612 0.48887 0.49947 Eigenvalues --- 0.50777 0.51175 0.52314 0.52998 0.53623 Eigenvalues --- 0.55116 0.56704 0.57713 0.58459 0.63773 Eigenvalues --- 0.66146 0.67450 1.28361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.96307514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36643 0.63357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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-0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.454887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728625 5.240392 7.314394 2 9 0 -1.080634 8.017087 3.886994 3 9 0 3.943611 9.708297 4.068821 4 8 0 3.113797 5.632459 4.849645 5 1 0 3.281597 5.418360 3.910214 6 7 0 5.204500 7.488160 0.927161 7 7 0 4.348015 6.049861 2.433583 8 7 0 4.956672 7.084289 3.061654 9 7 0 2.067639 7.504427 8.474066 10 7 0 -0.542205 9.411716 15.372992 11 6 0 4.520755 6.341025 1.156785 12 6 0 5.456268 7.929054 2.149073 13 6 0 4.961087 7.153289 4.512948 14 6 0 3.563058 6.915944 5.054270 15 6 0 2.450667 8.030459 4.956279 16 6 0 1.092899 7.559626 4.618215 17 6 0 0.153872 8.435535 4.211353 18 6 0 0.396604 9.854050 4.352589 19 6 0 1.686370 10.264969 4.332903 20 6 0 2.694074 9.394444 4.473616 21 6 0 3.120411 7.537267 6.307378 22 6 0 2.339112 6.871203 7.369669 23 6 0 1.068056 5.464921 8.880162 24 6 0 1.346604 6.719940 9.346405 25 6 0 0.942619 7.281766 10.650065 26 6 0 0.409623 6.470475 11.659751 27 6 0 0.024007 7.013115 12.874832 28 6 0 0.173782 8.386756 13.098853 29 6 0 0.711796 9.207164 12.101270 30 6 0 1.091801 8.653220 10.888916 31 6 0 -0.222091 8.953562 14.356560 32 1 0 4.140552 5.702646 0.372666 33 1 0 5.982659 8.833431 2.414484 34 1 0 0.856272 6.508224 4.715139 35 1 0 -0.442594 10.492119 4.624814 36 1 0 3.766595 8.309360 6.712133 37 1 0 0.510225 4.672845 9.357713 38 1 0 0.301958 5.402388 11.507411 39 1 0 -0.386373 6.377722 13.651198 40 1 0 0.828456 10.270496 12.276964 41 1 0 1.508807 9.282365 10.111847 42 1 0 5.361593 8.118920 4.807348 43 1 0 5.603856 6.362647 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229632 0.000000 3 F 5.949966 5.304366 0.000000 4 O 2.854366 4.920000 4.232108 0.000000 5 H 3.745909 5.077695 4.343613 0.978021 0.000000 6 N 7.611236 6.967302 4.048317 4.816695 4.108556 7 N 5.598103 5.954210 4.027617 2.744973 1.927817 8 N 5.648544 6.164444 2.987657 2.949731 2.510229 9 N 2.566247 5.587099 5.270911 4.211311 5.162762 10 N 9.354016 11.582877 12.165311 11.763927 12.726493 11 C 6.850076 6.452813 4.489049 4.014824 3.157245 12 C 6.914099 6.764555 3.023122 4.249071 3.759573 13 C 4.685733 6.135175 2.785780 2.416355 2.488765 14 C 3.358687 4.913138 2.985493 1.375151 1.905477 15 C 3.723779 3.689667 2.414872 2.490285 2.933898 16 C 3.612808 2.338419 3.611811 2.802064 3.142719 17 C 4.724156 1.343247 4.000295 4.126234 4.356224 18 C 5.642022 2.402799 3.561325 5.045001 5.309823 19 C 5.842727 3.592787 2.339821 4.874907 5.119866 20 C 5.124282 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013655 4.638870 2.912927 3.868702 23 C 1.714175 6.005177 7.030226 4.523074 5.440801 24 C 2.542454 6.113856 6.597546 4.952417 5.915275 25 C 3.988949 7.097421 7.629337 6.409298 7.373513 26 C 4.704784 8.064032 8.977459 7.375118 8.331296 27 C 6.080028 9.110951 10.008653 8.709572 9.670549 28 C 6.765879 9.304223 9.874187 9.180375 10.144012 29 C 6.299477 8.491373 8.672716 8.434109 9.383620 30 C 4.982986 7.358740 7.467243 7.048848 7.997613 31 C 8.196647 10.546368 11.124760 10.608454 11.571500 32 H 7.363332 6.705813 5.453951 4.593745 3.651420 33 H 7.417267 7.261185 2.767659 4.940304 4.603873 34 H 3.020683 2.591158 4.493312 2.425175 2.778112 35 H 6.287183 2.660311 4.490245 6.026173 6.334294 36 H 3.732909 5.618048 2.995907 3.325779 4.055102 37 H 2.445764 6.606327 8.069467 5.293593 6.157235 38 H 4.432043 8.174287 9.334619 7.230851 8.160631 39 H 6.776564 9.925179 11.030115 9.501260 10.452806 40 H 7.123156 8.894609 8.797379 9.049820 9.978158 41 H 4.920530 6.859659 6.529001 6.602164 7.518881 42 H 5.269693 6.508435 2.254377 3.352144 3.524806 43 H 4.697686 6.961448 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149571 0.000000 10 N 15.665463 14.235331 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400106 12 C 1.323194 2.200122 1.340159 7.188090 14.596301 13 C 3.609606 2.432523 1.452940 4.917906 12.382540 14 C 4.478258 2.869540 2.437421 3.778570 11.382359 15 C 4.910344 3.726486 3.280992 3.577463 10.925798 16 C 5.525780 4.200927 4.192561 3.977531 11.034901 17 C 6.098548 5.142251 5.120016 4.764471 11.225847 18 C 6.359785 5.811032 5.489291 5.029877 11.069160 19 C 5.629119 5.334689 4.735787 4.991512 11.295050 20 C 4.744839 4.252469 3.528428 4.468578 11.369706 21 C 5.769971 4.327317 3.756563 2.409138 9.955585 22 C 7.077922 5.392146 5.045395 1.301677 8.877465 23 C 9.189880 7.256630 7.183226 2.307308 7.767044 24 C 9.292857 7.566015 7.256958 1.377057 6.865348 25 C 10.617961 8.979136 8.586944 2.459720 5.389567 26 C 11.798941 10.040419 9.745752 3.737200 4.831670 27 C 13.031117 11.342160 10.983384 4.876942 3.509229 28 C 13.200973 11.689025 11.194545 5.074826 2.595166 29 C 12.165528 10.800687 10.209811 4.230158 3.509776 30 C 10.840121 9.427252 8.869318 2.846663 4.832414 31 C 14.558298 13.094836 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146058 33 H 2.151142 3.228109 2.128609 7.335677 14.520027 34 H 5.849456 4.196172 4.458603 4.073004 11.134444 35 H 7.388239 6.890943 6.573344 5.481269 10.802802 36 H 6.017295 4.873333 4.030270 2.576582 9.736089 37 H 10.051688 8.035445 8.076281 3.350257 7.729688 38 H 11.845972 9.956111 9.789073 4.091134 5.632943 39 H 13.942455 12.180181 11.882163 5.839035 3.491988 40 H 12.478348 11.273563 10.588486 4.862998 3.493080 41 H 10.061599 8.801473 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172058 43 H 4.155993 2.792320 2.085213 5.150366 12.513583 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644955 4.113918 2.695956 1.577707 0.000000 16 C 5.021621 5.027138 3.890896 2.589624 1.476315 17 C 5.725996 5.711823 4.984419 3.826515 2.448320 18 C 6.289923 5.844766 5.306066 4.376215 2.812313 19 C 5.789542 4.943454 4.520923 3.906187 2.442495 20 C 4.864308 3.896226 3.188051 2.689843 1.467196 21 C 5.469969 4.785522 2.599136 1.467057 1.586588 22 C 6.606102 6.171736 3.887825 2.619373 2.679695 23 C 8.505248 8.404517 6.089240 4.792490 4.887787 24 C 8.791398 8.375731 6.050999 4.834616 4.712708 25 C 10.188740 9.646702 7.336811 6.189786 5.937503 26 C 11.279647 10.865038 8.500521 7.333142 7.178853 27 C 12.569211 12.057790 9.711618 8.584609 8.344288 28 C 12.872225 12.166011 9.907447 8.852446 8.462427 29 C 11.937532 11.099090 8.936303 7.939748 7.447094 30 C 10.574420 9.795807 7.607506 6.570262 6.118049 31 C 14.267235 13.502448 11.269562 10.247528 9.816365 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061982 4.424980 34 H 5.110604 5.455585 4.160108 2.758248 2.217531 35 H 7.341229 6.891674 6.352958 5.386901 3.813214 36 H 5.941800 4.880690 2.756760 2.175212 2.211894 37 H 9.280215 9.329025 7.030969 5.733315 5.866132 38 H 11.216717 10.978589 8.584617 7.387059 7.378416 39 H 13.423546 12.993919 10.616235 9.476015 9.294188 40 H 12.358487 11.378627 9.331429 8.420117 7.825711 41 H 9.895274 8.989975 6.913673 5.949704 5.388343 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075268 3.659971 2.644533 22 C 3.097979 4.146971 4.666207 4.600616 3.857443 23 C 4.748958 5.608748 6.341469 6.640809 6.123948 24 C 4.808869 5.543882 5.971879 6.149624 5.719503 25 C 6.040117 6.588650 6.824440 7.025611 6.758663 26 C 7.157957 7.707496 8.052537 8.349309 8.087573 27 C 8.343437 8.780433 8.991016 9.289917 9.131288 28 C 8.570306 8.887656 8.871288 9.091617 9.042236 29 C 7.671750 7.947168 7.782022 7.900397 7.883249 30 C 6.365348 6.746625 6.681981 6.777356 6.653779 31 C 9.925101 10.165378 10.063454 10.287649 10.313631 32 H 5.546282 6.172343 6.862295 6.520834 5.704337 33 H 5.512600 6.112431 6.000160 4.918102 3.920401 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394355 3.716514 2.708997 37 H 5.579952 6.385127 7.204794 7.609460 7.135622 38 H 7.262251 7.902807 8.427202 8.776950 8.434038 39 H 9.229297 9.676627 9.958013 10.307161 10.139910 40 H 8.128664 8.299170 7.947053 7.990254 8.070951 41 H 5.772418 6.113002 5.893460 5.864575 5.762558 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295024 7.319068 9.048439 9.453519 10.878664 33 H 5.002712 6.455976 8.792337 8.602986 9.779287 34 H 2.953046 3.062205 4.298925 4.661961 5.985748 35 H 4.925158 5.327584 6.757424 6.302696 6.966264 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758860 4.154236 6.485831 6.219351 7.373297 43 H 3.083158 4.120395 6.095780 6.160558 7.452835 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597631 12.712127 11.339854 33 H 11.050667 12.175301 12.169565 11.034287 9.786162 34 H 6.959063 8.217553 8.618663 7.865119 6.540032 35 H 8.148020 8.965711 8.753389 7.673403 6.706332 36 H 6.255372 7.325714 7.328335 6.259445 4.971748 37 H 2.922494 4.252458 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736372 9.784385 8.718153 7.449972 43 H 8.519367 9.748352 10.033693 9.152518 7.834432 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004976 5.503864 6.081072 0.000000 35 H 9.855083 7.875598 6.994332 4.191257 0.000000 36 H 8.646495 6.864666 4.863679 3.962582 5.180599 37 H 6.621879 9.745298 9.770693 5.004184 7.561227 38 H 4.582916 11.781660 11.257163 6.903991 8.592430 39 H 2.675719 14.045219 13.147578 9.022990 9.920031 40 H 2.676319 13.173745 11.220493 8.446104 7.760160 41 H 4.595836 10.704771 8.914386 6.102960 5.948025 42 H 11.093314 5.195741 2.573333 4.785474 6.273275 43 H 11.398785 4.810915 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591577 2.279650 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591363 6.321154 4.956601 4.303256 0.000000 41 H 4.195522 4.776354 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824415 10.690396 8.998543 43 H 3.228095 6.971488 8.519754 10.598534 9.611417 41 42 43 41 H 0.000000 42 H 6.658474 0.000000 43 H 7.237098 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199475236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857981718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3169 1114. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000296 -0.000000108 2 9 -0.000000199 -0.000001634 0.000000079 3 9 -0.000001353 0.000001077 0.000000118 4 8 0.000001077 0.000000640 -0.000000141 5 1 0.000001199 0.000000807 -0.000000086 6 7 -0.000000008 0.000001992 -0.000000011 7 7 0.000000824 0.000001445 -0.000000136 8 7 0.000000241 0.000001743 -0.000000055 9 7 -0.000000013 -0.000000124 0.000000021 10 7 -0.000000937 -0.000001996 -0.000000012 11 6 0.000000608 0.000001637 -0.000000057 12 6 -0.000000200 0.000002093 -0.000000028 13 6 0.000000253 0.000001715 -0.000000059 14 6 0.000000290 0.000000681 -0.000000091 15 6 -0.000000140 0.000000519 -0.000000035 16 6 -0.000000044 -0.000000502 0.000000007 17 6 -0.000000651 -0.000001026 0.000000055 18 6 -0.000001263 -0.000000886 0.000000129 19 6 -0.000001357 -0.000000184 0.000000138 20 6 -0.000000993 0.000000528 0.000000061 21 6 0.000000070 0.000000562 0.000000071 22 6 0.000000384 0.000000051 -0.000000070 23 6 0.000001262 -0.000000660 -0.000000095 24 6 0.000000465 -0.000000595 0.000000011 25 6 0.000000216 -0.000000837 -0.000000014 26 6 0.000000766 -0.000001199 -0.000000107 27 6 0.000000398 -0.000001701 -0.000000016 28 6 -0.000000360 -0.000001546 -0.000000127 29 6 -0.000000835 -0.000000949 -0.000000111 30 6 -0.000000608 -0.000000910 0.000000015 31 6 -0.000000825 -0.000001516 0.000000575 32 1 0.000000989 0.000001450 -0.000000118 33 1 -0.000000715 0.000002380 0.000000044 34 1 0.000000578 -0.000000657 -0.000000041 35 1 -0.000001678 -0.000001305 0.000000188 36 1 -0.000000384 0.000000899 0.000000027 37 1 0.000001657 -0.000001048 -0.000000144 38 1 0.000001323 -0.000001281 -0.000000058 39 1 0.000000776 -0.000001778 0.000000014 40 1 -0.000001529 -0.000000983 0.000000157 41 1 -0.000000979 -0.000000523 0.000000096 42 1 -0.000000314 0.000001902 0.000000002 43 1 0.000000677 0.000002018 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000093 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 80 DE= -2.46D-11 DEPred=-2.45D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00245 0.00296 0.00880 0.01048 Eigenvalues --- 0.01195 0.01414 0.01528 0.01579 0.01791 Eigenvalues --- 0.01854 0.01868 0.01958 0.02042 0.02077 Eigenvalues --- 0.02102 0.02143 0.02152 0.02162 0.02187 Eigenvalues --- 0.02201 0.02212 0.02236 0.02275 0.02343 Eigenvalues --- 0.02452 0.02509 0.02588 0.02591 0.02730 Eigenvalues --- 0.02818 0.03568 0.04624 0.05262 0.05634 Eigenvalues --- 0.05807 0.06202 0.06572 0.07178 0.07612 Eigenvalues --- 0.08299 0.08794 0.09190 0.09892 0.12358 Eigenvalues --- 0.13010 0.14313 0.15712 0.15891 0.15962 Eigenvalues --- 0.15999 0.16005 0.16016 0.16052 0.16097 Eigenvalues --- 0.16663 0.17641 0.18149 0.20048 0.21213 Eigenvalues --- 0.21995 0.22285 0.22812 0.22944 0.23886 Eigenvalues --- 0.24094 0.24269 0.24466 0.24845 0.24992 Eigenvalues --- 0.25012 0.25376 0.25971 0.26972 0.28011 Eigenvalues --- 0.28299 0.29682 0.30610 0.30984 0.31873 Eigenvalues --- 0.32327 0.33238 0.34362 0.34828 0.35005 Eigenvalues --- 0.35040 0.35214 0.35256 0.35362 0.35419 Eigenvalues --- 0.35435 0.35501 0.35635 0.35674 0.35767 Eigenvalues --- 0.35987 0.36026 0.36453 0.40357 0.40553 Eigenvalues --- 0.42190 0.42563 0.43878 0.45818 0.46410 Eigenvalues --- 0.46642 0.47835 0.48583 0.48670 0.49896 Eigenvalues --- 0.50507 0.51133 0.52219 0.52885 0.53596 Eigenvalues --- 0.54957 0.56712 0.57646 0.58370 0.63772 Eigenvalues --- 0.66252 0.67092 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.24486772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28354 0.71646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 1.79425 A4 1.79372 -0.00000 -0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A6 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 -0.00000 0.00000 -0.00000 1.94931 A9 2.00027 0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 0.00000 -0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 0.00000 1.97555 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0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.911457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728644 5.240382 7.314400 2 9 0 -1.080635 8.017113 3.887027 3 9 0 3.943622 9.708291 4.068818 4 8 0 3.113791 5.632457 4.849638 5 1 0 3.281585 5.418362 3.910206 6 7 0 5.204495 7.488158 0.927153 7 7 0 4.347999 6.049862 2.433573 8 7 0 4.956667 7.084282 3.061646 9 7 0 2.067645 7.504423 8.474065 10 7 0 -0.542239 9.411724 15.372974 11 6 0 4.520739 6.341028 1.156775 12 6 0 5.456269 7.929045 2.149066 13 6 0 4.961088 7.153278 4.512940 14 6 0 3.563060 6.915938 5.054267 15 6 0 2.450675 8.030461 4.956287 16 6 0 1.092902 7.559636 4.618229 17 6 0 0.153877 8.435552 4.211379 18 6 0 0.396617 9.854065 4.352618 19 6 0 1.686386 10.264976 4.332923 20 6 0 2.694087 9.394445 4.473625 21 6 0 3.120423 7.537259 6.307380 22 6 0 2.339124 6.871197 7.369671 23 6 0 1.068071 5.464913 8.880167 24 6 0 1.346612 6.719936 9.346405 25 6 0 0.942620 7.281764 10.650062 26 6 0 0.409650 6.470470 11.659758 27 6 0 0.024024 7.013112 12.874836 28 6 0 0.173765 8.386760 13.098842 29 6 0 0.711755 9.207171 12.101249 30 6 0 1.091769 8.653225 10.888899 31 6 0 -0.222117 8.953568 14.356545 32 1 0 4.140529 5.702655 0.372655 33 1 0 5.982669 8.833417 2.414478 34 1 0 0.856270 6.508235 4.715151 35 1 0 -0.442574 10.492138 4.624854 36 1 0 3.766614 8.309346 6.712134 37 1 0 0.510243 4.672838 9.357720 38 1 0 0.302013 5.402378 11.507429 39 1 0 -0.386336 6.377717 13.651209 40 1 0 0.828388 10.270508 12.276931 41 1 0 1.508756 9.282372 10.111821 42 1 0 5.361600 8.118906 4.807341 43 1 0 5.603854 6.362632 4.907853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949971 5.304365 0.000000 4 O 2.854366 4.920001 4.232107 0.000000 5 H 3.745911 5.077697 4.343610 0.978021 0.000000 6 N 7.611239 6.967317 4.048315 4.816696 4.108557 7 N 5.598103 5.954215 4.027612 2.744972 1.927816 8 N 5.648542 6.164450 2.987655 2.949731 2.510228 9 N 2.566248 5.587077 5.270913 4.211312 5.162762 10 N 9.354015 11.582822 12.165313 11.763928 12.726493 11 C 6.850078 6.452823 4.489044 4.014824 3.157245 12 C 6.914100 6.764567 3.023122 4.249072 3.759574 13 C 4.685729 6.135176 2.785781 2.416355 2.488765 14 C 3.358687 4.913138 2.985494 1.375151 1.905476 15 C 3.723784 3.689667 2.414872 2.490285 2.933898 16 C 3.612817 2.338419 3.611811 2.802064 3.142720 17 C 4.724166 1.343247 4.000295 4.126235 4.356226 18 C 5.642032 2.402799 3.561325 5.045001 5.309824 19 C 5.842734 3.592787 2.339821 4.874907 5.119865 20 C 5.124288 4.060747 1.350447 3.803958 4.058551 21 C 2.868238 4.872089 3.225243 2.398609 3.203458 22 C 1.742211 5.013649 4.638874 2.912928 3.868703 23 C 1.714175 6.005173 7.030230 4.523074 5.440802 24 C 2.542454 6.113837 6.597550 4.952418 5.915276 25 C 3.988949 7.097389 7.629339 6.409299 7.373513 26 C 4.704784 8.064018 8.977462 7.375119 8.331297 27 C 6.080028 9.110927 10.008655 8.709573 9.670549 28 C 6.765878 9.304176 9.874189 9.180376 10.144012 29 C 6.299476 8.491309 8.672718 8.434110 9.383619 30 C 4.982985 7.358680 7.467244 7.048849 7.997612 31 C 8.196646 10.546316 11.124761 10.608456 11.571500 32 H 7.363336 6.705824 5.453945 4.593746 3.651420 33 H 7.417268 7.261199 2.767663 4.940305 4.603874 34 H 3.020693 2.591158 4.493311 2.425175 2.778113 35 H 6.287193 2.660312 4.490245 6.026173 6.334295 36 H 3.732906 5.618047 2.995914 3.325779 4.055102 37 H 2.445764 6.606326 8.069472 5.293593 6.157236 38 H 4.432044 8.174294 9.334621 7.230851 8.160632 39 H 6.776564 9.925166 11.030117 9.501261 10.452807 40 H 7.123155 8.894529 8.797380 9.049821 9.978156 41 H 4.920528 6.859583 6.529002 6.602165 7.518879 42 H 5.269689 6.508435 2.254379 3.352144 3.524806 43 H 4.697678 6.961450 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149573 0.000000 10 N 15.665464 14.235331 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188093 14.596306 13 C 3.609606 2.432524 1.452940 4.917909 12.382549 14 C 4.478260 2.869539 2.437421 3.778571 11.382361 15 C 4.910349 3.726486 3.280993 3.577456 10.925786 16 C 5.525789 4.200929 4.192565 3.977517 11.034874 17 C 6.098560 5.142254 5.120021 4.764452 11.225805 18 C 6.359796 5.811034 5.489295 5.029859 11.069117 19 C 5.629127 5.334689 4.735789 4.991500 11.295022 20 C 4.744844 4.252467 3.528429 4.468572 11.369692 21 C 5.769974 4.327317 3.756563 2.409138 9.955587 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183226 2.307308 7.767043 24 C 9.292859 7.566015 7.256959 1.377057 6.865348 25 C 10.617962 8.979136 8.586946 2.459720 5.389567 26 C 11.798942 10.040418 9.745751 3.737198 4.831670 27 C 13.031119 11.342159 10.983384 4.876941 3.509229 28 C 13.200975 11.689024 11.194548 5.074826 2.595166 29 C 12.165530 10.800687 10.209817 4.230160 3.509776 30 C 10.840123 9.427252 8.869324 2.846665 4.832414 31 C 14.558300 13.094836 12.565380 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146054 33 H 2.151142 3.228109 2.128609 7.335682 14.520036 34 H 5.849464 4.196174 4.458606 4.072991 11.134418 35 H 7.388252 6.890945 6.573348 5.481247 10.802745 36 H 6.017296 4.873332 4.030270 2.576586 9.736097 37 H 10.051690 8.035445 8.076281 3.350257 7.729686 38 H 11.845972 9.956110 9.789069 4.091131 5.632943 39 H 13.942456 12.180180 11.882162 5.839034 3.491987 40 H 12.478351 11.273563 10.588494 4.863001 3.493080 41 H 10.061601 8.801473 8.150133 2.481069 5.648277 42 H 3.934257 3.308037 2.069268 4.967151 12.172070 43 H 4.155991 2.792321 2.085213 5.150372 12.513600 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644958 4.113923 2.695956 1.577707 0.000000 16 C 5.021627 5.027146 3.890897 2.589624 1.476315 17 C 5.726004 5.711834 4.984421 3.826515 2.448320 18 C 6.289930 5.844777 5.306067 4.376215 2.812313 19 C 5.789545 4.943462 4.520923 3.906187 2.442495 20 C 4.864309 3.896232 3.188051 2.689843 1.467197 21 C 5.469970 4.785524 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887825 2.619373 2.679694 23 C 8.505250 8.404519 6.089239 4.792489 4.887787 24 C 8.791399 8.375734 6.051001 4.834616 4.712703 25 C 10.188739 9.646705 7.336816 6.189786 5.937496 26 C 11.279648 10.865038 8.500519 7.333141 7.178850 27 C 12.569212 12.057792 9.711619 8.584609 8.344282 28 C 12.872224 12.166016 9.907455 8.852447 8.462416 29 C 11.937530 11.099097 8.936316 7.939751 7.447078 30 C 10.574418 9.795814 7.607518 6.570264 6.118035 31 C 14.267234 13.502453 11.269571 10.247530 9.816354 32 H 1.080243 3.137455 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424987 34 H 5.110609 5.455592 4.160108 2.758247 2.217531 35 H 7.341237 6.891684 6.352958 5.386901 3.813213 36 H 5.941801 4.880692 2.756759 2.175212 2.211894 37 H 9.280217 9.329027 7.030968 5.733315 5.866134 38 H 11.216718 10.978587 8.584610 7.387056 7.378417 39 H 13.423547 12.993920 10.616234 9.476014 9.294185 40 H 12.358484 11.378637 9.331447 8.420122 7.825693 41 H 9.895271 8.989984 6.913690 5.949708 5.388324 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741731 4.075267 3.659970 2.644534 22 C 3.097975 4.146965 4.666202 4.600613 3.857443 23 C 4.748957 5.608746 6.341467 6.640809 6.123950 24 C 4.808858 5.543867 5.971865 6.149615 5.719500 25 C 6.040100 6.588626 6.824416 7.025595 6.758656 26 C 7.157950 7.707485 8.052526 8.349302 8.087570 27 C 8.343425 8.780415 8.990997 9.289905 9.131283 28 C 8.570282 8.887620 8.871251 9.091593 9.042224 29 C 7.671716 7.947117 7.781970 7.900364 7.883233 30 C 6.365315 6.746577 6.681932 6.777325 6.653764 31 C 9.925075 10.165339 10.063413 10.287622 10.313618 32 H 5.546288 6.172351 6.862302 6.520836 5.704337 33 H 5.512609 6.112444 6.000173 4.918113 3.920409 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394355 3.716515 2.709000 37 H 5.579952 6.385127 7.204795 7.609462 7.135624 38 H 7.262255 7.902813 8.427206 8.776952 8.434040 39 H 9.229291 9.676617 9.958003 10.307154 10.139907 40 H 8.128622 8.299106 7.946986 7.990210 8.070930 41 H 5.772374 6.112939 5.893395 5.864532 5.762537 42 H 4.309331 5.251268 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295025 7.319070 9.048441 9.453519 10.878663 33 H 5.002715 6.455979 8.792339 8.602990 9.779292 34 H 2.953044 3.062200 4.298923 4.661949 5.985731 35 H 4.925155 5.327577 6.757421 6.302678 6.966233 36 H 1.085130 2.130342 4.480324 3.914335 4.953599 37 H 4.931788 3.482804 1.080098 2.211392 2.943399 38 H 6.288217 4.840278 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758859 4.154236 6.485829 6.219353 7.373302 43 H 3.083156 4.120395 6.095778 6.160562 7.452843 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227525 13.597627 12.712122 11.339849 33 H 11.050668 12.175304 12.169572 11.034299 9.786173 34 H 6.959056 8.217541 8.618639 7.865086 6.540000 35 H 8.148004 8.965686 8.753341 7.673336 6.706271 36 H 6.255370 7.325714 7.328342 6.259458 4.971761 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736373 9.784394 8.718169 7.449987 43 H 8.519367 9.748356 10.033706 9.152540 7.834452 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458334 4.167036 0.000000 34 H 10.004951 5.503870 6.081080 0.000000 35 H 9.855030 7.875606 6.994345 4.191257 0.000000 36 H 8.646503 6.864667 4.863681 3.962581 5.180597 37 H 6.621877 9.745301 9.770695 5.004185 7.561226 38 H 4.582916 11.781663 11.257160 6.903996 8.592434 39 H 2.675719 14.045221 13.147578 9.022984 9.920016 40 H 2.676319 13.173737 11.220509 8.446064 7.760074 41 H 4.595836 10.704763 8.914401 6.102919 5.947944 42 H 11.093325 5.195741 2.573333 4.785474 6.273274 43 H 11.398801 4.810916 3.530608 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591569 2.279658 0.000000 39 H 8.314382 4.705797 2.453753 0.000000 40 H 6.591380 6.321149 4.956601 4.303257 0.000000 41 H 4.195542 4.776348 4.296313 4.955367 2.475281 42 H 2.491683 7.491128 8.824406 10.690394 8.998565 43 H 3.228092 6.971485 8.519743 10.598533 9.611446 41 42 43 41 H 0.000000 42 H 6.658496 0.000000 43 H 7.237126 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202635453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861141850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000007 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2337 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 1962. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000000253 -0.000000145 2 9 -0.000000326 -0.000001669 0.000000009 3 9 -0.000001048 0.000001208 0.000000101 4 8 0.000001079 0.000000666 -0.000000067 5 1 0.000001193 0.000000752 -0.000000162 6 7 -0.000000001 0.000002012 -0.000000002 7 7 0.000000803 0.000001408 -0.000000081 8 7 0.000000287 0.000001786 -0.000000020 9 7 0.000000046 -0.000000145 -0.000000055 10 7 -0.000000933 -0.000001960 0.000000111 11 6 0.000000687 0.000001635 -0.000000119 12 6 -0.000000254 0.000002093 -0.000000061 13 6 0.000000182 0.000001664 -0.000000031 14 6 0.000000390 0.000000981 -0.000000007 15 6 -0.000000378 0.000000132 -0.000000034 16 6 0.000000034 -0.000000461 0.000000039 17 6 -0.000000345 -0.000000915 0.000000127 18 6 -0.000001295 -0.000000893 0.000000189 19 6 -0.000001612 -0.000000030 0.000000145 20 6 -0.000001143 0.000000268 0.000000076 21 6 0.000000007 0.000000508 -0.000000050 22 6 0.000000425 0.000000093 0.000000022 23 6 0.000001163 -0.000000749 -0.000000118 24 6 0.000000575 -0.000000540 -0.000000059 25 6 0.000000182 -0.000000897 0.000000016 26 6 0.000000622 -0.000001223 -0.000000037 27 6 0.000000355 -0.000001514 -0.000000037 28 6 -0.000000379 -0.000001416 0.000000054 29 6 -0.000000841 -0.000001096 0.000000122 30 6 -0.000000530 -0.000000778 0.000000080 31 6 -0.000000706 -0.000001717 0.000000097 32 1 0.000000998 0.000001448 -0.000000103 33 1 -0.000000743 0.000002356 0.000000030 34 1 0.000000590 -0.000000563 -0.000000039 35 1 -0.000001613 -0.000001346 0.000000125 36 1 -0.000000420 0.000000907 0.000000009 37 1 0.000001644 -0.000001057 -0.000000138 38 1 0.000001236 -0.000001270 -0.000000106 39 1 0.000000714 -0.000001770 -0.000000044 40 1 -0.000001426 -0.000001035 0.000000161 41 1 -0.000000897 -0.000000540 0.000000098 42 1 -0.000000310 0.000001899 -0.000000001 43 1 0.000000667 0.000002022 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000880 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 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 81 DE= 6.37D-12 DEPred=-4.91D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00081 0.00175 0.00292 0.00962 0.01046 Eigenvalues --- 0.01216 0.01461 0.01576 0.01596 0.01790 Eigenvalues --- 0.01854 0.01869 0.01979 0.02051 0.02080 Eigenvalues --- 0.02104 0.02149 0.02158 0.02180 0.02201 Eigenvalues --- 0.02212 0.02219 0.02236 0.02275 0.02355 Eigenvalues --- 0.02450 0.02507 0.02587 0.02602 0.02770 Eigenvalues --- 0.02812 0.03617 0.04897 0.05245 0.05649 Eigenvalues --- 0.05898 0.06259 0.06640 0.07279 0.07708 Eigenvalues --- 0.08292 0.09002 0.09277 0.09957 0.12411 Eigenvalues --- 0.13021 0.14626 0.15728 0.15896 0.15965 Eigenvalues --- 0.16001 0.16008 0.16021 0.16056 0.16107 Eigenvalues --- 0.16672 0.17685 0.18178 0.20059 0.21243 Eigenvalues --- 0.22006 0.22348 0.22841 0.22953 0.23892 Eigenvalues --- 0.24123 0.24273 0.24570 0.24833 0.25005 Eigenvalues --- 0.25029 0.25397 0.25986 0.27140 0.28007 Eigenvalues --- 0.28293 0.30006 0.30738 0.30930 0.31887 Eigenvalues --- 0.32401 0.33253 0.34402 0.34835 0.35006 Eigenvalues --- 0.35064 0.35218 0.35260 0.35363 0.35420 Eigenvalues --- 0.35440 0.35509 0.35662 0.35688 0.35774 Eigenvalues --- 0.35987 0.36031 0.36485 0.40358 0.40729 Eigenvalues --- 0.42220 0.42562 0.43944 0.45823 0.46585 Eigenvalues --- 0.46667 0.47838 0.48672 0.48933 0.49954 Eigenvalues --- 0.50786 0.51138 0.52255 0.52981 0.53662 Eigenvalues --- 0.55088 0.56731 0.57742 0.58483 0.63779 Eigenvalues --- 0.66255 0.67696 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.91866845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72215 0.27785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.341474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240384 7.314400 2 9 0 -1.080632 8.017105 3.887014 3 9 0 3.943623 9.708294 4.068828 4 8 0 3.113793 5.632457 4.849641 5 1 0 3.281590 5.418360 3.910209 6 7 0 5.204489 7.488162 0.927156 7 7 0 4.348004 6.049860 2.433576 8 7 0 4.956668 7.084284 3.061648 9 7 0 2.067644 7.504424 8.474066 10 7 0 -0.542230 9.411722 15.372979 11 6 0 4.520741 6.341028 1.156778 12 6 0 5.456263 7.929050 2.149068 13 6 0 4.961088 7.153280 4.512942 14 6 0 3.563060 6.915939 5.054269 15 6 0 2.450674 8.030460 4.956286 16 6 0 1.092902 7.559634 4.618226 17 6 0 0.153878 8.435547 4.211369 18 6 0 0.396616 9.854061 4.352605 19 6 0 1.686384 10.264975 4.332915 20 6 0 2.694085 9.394445 4.473624 21 6 0 3.120421 7.537260 6.307380 22 6 0 2.339121 6.871198 7.369671 23 6 0 1.068067 5.464915 8.880166 24 6 0 1.346610 6.719937 9.346406 25 6 0 0.942620 7.281765 10.650063 26 6 0 0.409642 6.470472 11.659756 27 6 0 0.024019 7.013113 12.874835 28 6 0 0.173770 8.386759 13.098845 29 6 0 0.711766 9.207169 12.101255 30 6 0 1.091778 8.653223 10.888904 31 6 0 -0.222110 8.953566 14.356549 32 1 0 4.140533 5.702653 0.372659 33 1 0 5.982658 8.833425 2.414480 34 1 0 0.856271 6.508232 4.715150 35 1 0 -0.442578 10.492133 4.624832 36 1 0 3.766610 8.309349 6.712135 37 1 0 0.510238 4.672839 9.357719 38 1 0 0.301997 5.402381 11.507424 39 1 0 -0.386347 6.377719 13.651206 40 1 0 0.828407 10.270505 12.276940 41 1 0 1.508771 9.282369 10.111829 42 1 0 5.361600 8.118908 4.807344 43 1 0 5.603855 6.362634 4.907855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229642 0.000000 3 F 5.949967 5.304367 0.000000 4 O 2.854366 4.920000 4.232107 0.000000 5 H 3.745911 5.077695 4.343613 0.978021 0.000000 6 N 7.611236 6.967301 4.048318 4.816694 4.108555 7 N 5.598104 5.954211 4.027618 2.744972 1.927817 8 N 5.648542 6.164444 2.987657 2.949730 2.510228 9 N 2.566247 5.587086 5.270907 4.211311 5.162762 10 N 9.354016 11.582842 12.165305 11.763927 12.726493 11 C 6.850076 6.452813 4.489051 4.014824 3.157244 12 C 6.914098 6.764554 3.023122 4.249070 3.759572 13 C 4.685730 6.135174 2.785780 2.416355 2.488765 14 C 3.358687 4.913138 2.985493 1.375151 1.905476 15 C 3.723783 3.689667 2.414871 2.490285 2.933899 16 C 3.612815 2.338419 3.611812 2.802064 3.142721 17 C 4.724166 1.343247 4.000296 4.126234 4.356225 18 C 5.642032 2.402799 3.561325 5.045001 5.309823 19 C 5.842735 3.592788 2.339821 4.874908 5.119867 20 C 5.124286 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872091 3.225238 2.398608 3.203458 22 C 1.742210 5.013653 4.638869 2.912928 3.868703 23 C 1.714175 6.005177 7.030225 4.523074 5.440802 24 C 2.542454 6.113846 6.597543 4.952418 5.915276 25 C 3.988949 7.097402 7.629333 6.409298 7.373513 26 C 4.704784 8.064026 8.977455 7.375118 8.331297 27 C 6.080028 9.110937 10.008649 8.709572 9.670549 28 C 6.765878 9.304193 9.874181 9.180375 10.144012 29 C 6.299476 8.491331 8.672710 8.434110 9.383619 30 C 4.982986 7.358701 7.467237 7.048849 7.997612 31 C 8.196647 10.546335 11.124754 10.608455 11.571500 32 H 7.363334 6.705814 5.453953 4.593745 3.651420 33 H 7.417266 7.261184 2.767657 4.940303 4.603873 34 H 3.020689 2.591158 4.493313 2.425175 2.778115 35 H 6.287196 2.660311 4.490245 6.026174 6.334294 36 H 3.732907 5.618048 2.995905 3.325779 4.055102 37 H 2.445764 6.606330 8.069467 5.293593 6.157236 38 H 4.432044 8.174295 9.334615 7.230852 8.160632 39 H 6.776564 9.925174 11.030111 9.501260 10.452807 40 H 7.123156 8.894555 8.797372 9.049821 9.978157 41 H 4.920529 6.859608 6.528995 6.602165 7.518879 42 H 5.269690 6.508434 2.254376 3.352143 3.524805 43 H 4.697680 6.961448 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149572 0.000000 10 N 15.665461 14.235331 13.682971 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400103 12 C 1.323194 2.200122 1.340159 7.188090 14.596302 13 C 3.609606 2.432523 1.452940 4.917909 12.382547 14 C 4.478257 2.869540 2.437421 3.778570 11.382360 15 C 4.910344 3.726487 3.280992 3.577457 10.925788 16 C 5.525781 4.200929 4.192562 3.977520 11.034881 17 C 6.098547 5.142251 5.120016 4.764460 11.225819 18 C 6.359782 5.811031 5.489290 5.029868 11.069135 19 C 5.629117 5.334689 4.735786 4.991506 11.295033 20 C 4.744838 4.252469 3.528427 4.468572 11.369695 21 C 5.769971 4.327317 3.756563 2.409138 9.955587 22 C 7.077922 5.392146 5.045396 1.301677 8.877465 23 C 9.189880 7.256630 7.183225 2.307308 7.767043 24 C 9.292856 7.566015 7.256958 1.377057 6.865348 25 C 10.617959 8.979137 8.586945 2.459720 5.389567 26 C 11.798939 10.040419 9.745751 3.737198 4.831670 27 C 13.031116 11.342160 10.983384 4.876941 3.509229 28 C 13.200971 11.689025 11.194547 5.074826 2.595166 29 C 12.165527 10.800687 10.209815 4.230159 3.509776 30 C 10.840119 9.427252 8.869322 2.846664 4.832415 31 C 14.558297 13.094837 12.565379 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146054 33 H 2.151142 3.228110 2.128609 7.335677 14.520030 34 H 5.849458 4.196175 4.458605 4.072992 11.134423 35 H 7.388236 6.890941 6.573343 5.481261 10.802772 36 H 6.017294 4.873333 4.030270 2.576585 9.736095 37 H 10.051688 8.035446 8.076280 3.350257 7.729687 38 H 11.845970 9.956110 9.789070 4.091132 5.632943 39 H 13.942453 12.180181 11.882162 5.839034 3.491988 40 H 12.478347 11.273563 10.588491 4.863000 3.493080 41 H 10.061597 8.801473 8.150130 2.481068 5.648277 42 H 3.934258 3.308037 2.069268 4.967151 12.172067 43 H 4.155993 2.792319 2.085213 5.150372 12.513597 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644956 4.113918 2.695956 1.577707 0.000000 16 C 5.021623 5.027139 3.890896 2.589624 1.476315 17 C 5.725995 5.711822 4.984419 3.826514 2.448320 18 C 6.289921 5.844764 5.306066 4.376215 2.812313 19 C 5.789540 4.943452 4.520923 3.906188 2.442496 20 C 4.864308 3.896225 3.188051 2.689843 1.467196 21 C 5.469969 4.785521 2.599135 1.467057 1.586588 22 C 6.606102 6.171735 3.887825 2.619373 2.679694 23 C 8.505248 8.404517 6.089240 4.792489 4.887787 24 C 8.791398 8.375731 6.051001 4.834616 4.712704 25 C 10.188738 9.646702 7.336815 6.189786 5.937497 26 C 11.279647 10.865036 8.500520 7.333141 7.178850 27 C 12.569210 12.057789 9.711620 8.584609 8.344283 28 C 12.872223 12.166012 9.907453 8.852447 8.462418 29 C 11.937530 11.099092 8.936313 7.939750 7.447082 30 C 10.574417 9.795809 7.607515 6.570263 6.118038 31 C 14.267233 13.502449 11.269569 10.247529 9.816356 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110607 5.455586 4.160108 2.758248 2.217531 35 H 7.341226 6.891671 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280216 9.329025 7.030968 5.733315 5.866133 38 H 11.216717 10.978586 8.584612 7.387057 7.378417 39 H 13.423546 12.993918 10.616235 9.476014 9.294185 40 H 12.358483 11.378631 9.331442 8.420120 7.825697 41 H 9.895270 8.989979 6.913686 5.949707 5.388328 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741732 4.075270 3.659973 2.644533 22 C 3.097976 4.146969 4.666207 4.600617 3.857442 23 C 4.748958 5.608749 6.341472 6.640812 6.123949 24 C 4.808861 5.543874 5.971873 6.149620 5.719500 25 C 6.040104 6.588635 6.824428 7.025602 6.758657 26 C 7.157951 7.707491 8.052534 8.349307 8.087570 27 C 8.343428 8.780423 8.991008 9.289911 9.131283 28 C 8.570289 8.887633 8.871266 9.091602 9.042226 29 C 7.671725 7.947134 7.781990 7.900375 7.883236 30 C 6.365323 6.746593 6.681951 6.777336 6.653766 31 C 9.925082 10.165353 10.063430 10.287632 10.313621 32 H 5.546284 6.172344 6.862293 6.520833 5.704337 33 H 5.512599 6.112430 6.000157 4.918099 3.920400 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395633 4.394357 3.716517 2.708998 37 H 5.579952 6.385130 7.204799 7.609465 7.135623 38 H 7.262254 7.902814 8.427209 8.776955 8.434038 39 H 9.229292 9.676623 9.958011 10.307159 10.139907 40 H 8.128634 8.299127 7.947010 7.990225 8.070934 41 H 5.772386 6.112959 5.893419 5.864546 5.762541 42 H 4.309331 5.251268 5.279072 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950438 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229605 32 H 6.295024 7.319069 9.048439 9.453518 10.878662 33 H 5.002711 6.455975 8.792336 8.602986 9.779288 34 H 2.953044 3.062200 4.298922 4.661950 5.985733 35 H 4.925160 5.327586 6.757429 6.302692 6.966251 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288218 4.840279 2.737382 2.738096 2.162764 39 H 8.220325 6.865085 5.070637 4.653124 3.404455 40 H 6.954107 6.157827 5.889754 4.632829 3.404753 41 H 4.485159 3.744684 4.035365 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219353 7.373301 43 H 3.083158 4.120396 6.095779 6.160562 7.452843 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227525 13.597627 12.712122 11.339849 33 H 11.050665 12.175300 12.169567 11.034292 9.786166 34 H 6.959056 8.217542 8.618643 7.865093 6.540006 35 H 8.148018 8.965704 8.753364 7.673366 6.706298 36 H 6.255371 7.325714 7.328340 6.259454 4.971758 37 H 2.922495 4.252458 5.282276 5.303561 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613640 9.736373 9.784392 8.718165 7.449983 43 H 8.519369 9.748357 10.033704 9.152536 7.834448 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458328 4.167036 0.000000 34 H 10.004956 5.503868 6.081073 0.000000 35 H 9.855055 7.875596 6.994328 4.191257 0.000000 36 H 8.646501 6.864666 4.863678 3.962580 5.180603 37 H 6.621878 9.745299 9.770692 5.004183 7.561234 38 H 4.582916 11.781661 11.257159 6.903993 8.592442 39 H 2.675719 14.045219 13.147576 9.022983 9.920030 40 H 2.676320 13.173738 11.220500 8.446072 7.760109 41 H 4.595836 10.704764 8.914393 6.102928 5.947977 42 H 11.093322 5.195741 2.573333 4.785474 6.273276 43 H 11.398799 4.810914 3.530612 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591571 2.279656 0.000000 39 H 8.314383 4.705796 2.453753 0.000000 40 H 6.591375 6.321151 4.956601 4.303257 0.000000 41 H 4.195536 4.776350 4.296313 4.955367 2.475281 42 H 2.491684 7.491129 8.824409 10.690395 8.998560 43 H 3.228094 6.971486 8.519748 10.598535 9.611439 41 42 43 41 H 0.000000 42 H 6.658490 0.000000 43 H 7.237120 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202602234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861108630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2352 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000000266 -0.000000102 2 9 -0.000000242 -0.000001641 0.000000080 3 9 -0.000001261 0.000001110 0.000000036 4 8 0.000001063 0.000000613 -0.000000132 5 1 0.000001174 0.000000795 -0.000000102 6 7 0.000000045 0.000001988 -0.000000047 7 7 0.000000764 0.000001494 -0.000000101 8 7 0.000000244 0.000001753 -0.000000053 9 7 0.000000069 -0.000000118 0.000000014 10 7 -0.000000974 -0.000001917 0.000000184 11 6 0.000000650 0.000001625 -0.000000074 12 6 -0.000000207 0.000002065 -0.000000014 13 6 0.000000219 0.000001695 -0.000000037 14 6 0.000000341 0.000000889 -0.000000076 15 6 -0.000000191 0.000000234 0.000000084 16 6 -0.000000036 -0.000000463 -0.000000044 17 6 -0.000000547 -0.000001055 0.000000013 18 6 -0.000001281 -0.000000735 0.000000100 19 6 -0.000001510 -0.000000256 0.000000164 20 6 -0.000000965 0.000000557 0.000000116 21 6 0.000000021 0.000000604 0.000000002 22 6 0.000000391 0.000000068 -0.000000072 23 6 0.000001218 -0.000000707 -0.000000093 24 6 0.000000472 -0.000000621 -0.000000039 25 6 0.000000217 -0.000000874 -0.000000017 26 6 0.000000669 -0.000001233 -0.000000021 27 6 0.000000391 -0.000001403 0.000000031 28 6 -0.000000420 -0.000001401 0.000000133 29 6 -0.000000918 -0.000001127 0.000000173 30 6 -0.000000571 -0.000000789 0.000000078 31 6 -0.000000622 -0.000001834 -0.000000145 32 1 0.000000992 0.000001446 -0.000000116 33 1 -0.000000715 0.000002355 0.000000036 34 1 0.000000584 -0.000000648 -0.000000059 35 1 -0.000001639 -0.000001347 0.000000241 36 1 -0.000000389 0.000000899 0.000000034 37 1 0.000001654 -0.000001047 -0.000000141 38 1 0.000001276 -0.000001289 -0.000000096 39 1 0.000000756 -0.000001776 -0.000000056 40 1 -0.000001469 -0.000001036 0.000000130 41 1 -0.000000932 -0.000000527 0.000000081 42 1 -0.000000309 0.000001893 0.000000003 43 1 0.000000665 0.000002028 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000882 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 0.000000040 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 82 DE= 3.64D-12 DEPred=-7.34D-12 R=-4.96D-01 Trust test=-4.96D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00149 0.00243 0.00253 0.00894 0.01037 Eigenvalues --- 0.01197 0.01446 0.01556 0.01581 0.01790 Eigenvalues --- 0.01854 0.01870 0.01966 0.02046 0.02078 Eigenvalues --- 0.02103 0.02144 0.02152 0.02163 0.02188 Eigenvalues --- 0.02201 0.02212 0.02235 0.02274 0.02352 Eigenvalues --- 0.02452 0.02509 0.02588 0.02593 0.02738 Eigenvalues --- 0.02823 0.03589 0.04627 0.05243 0.05654 Eigenvalues --- 0.05833 0.06177 0.06630 0.07207 0.07632 Eigenvalues --- 0.08294 0.08789 0.09255 0.09892 0.12330 Eigenvalues --- 0.13041 0.14365 0.15712 0.15893 0.15962 Eigenvalues --- 0.16000 0.16005 0.16016 0.16054 0.16102 Eigenvalues --- 0.16662 0.17650 0.18174 0.20015 0.21202 Eigenvalues --- 0.21993 0.22292 0.22814 0.22959 0.23882 Eigenvalues --- 0.24108 0.24270 0.24492 0.24834 0.24997 Eigenvalues --- 0.25014 0.25370 0.25974 0.27080 0.28017 Eigenvalues --- 0.28328 0.29728 0.30670 0.30981 0.31872 Eigenvalues --- 0.32360 0.33244 0.34376 0.34836 0.35008 Eigenvalues --- 0.35046 0.35218 0.35257 0.35364 0.35418 Eigenvalues --- 0.35435 0.35498 0.35657 0.35691 0.35766 Eigenvalues --- 0.35988 0.36027 0.36445 0.40322 0.40584 Eigenvalues --- 0.42191 0.42562 0.43896 0.45815 0.46450 Eigenvalues --- 0.46646 0.47834 0.48635 0.48704 0.49926 Eigenvalues --- 0.50560 0.51158 0.52269 0.52904 0.53630 Eigenvalues --- 0.55095 0.56716 0.57703 0.58359 0.63745 Eigenvalues --- 0.66218 0.67190 1.28289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.76842235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48662457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000045 0.000004 NO Predicted change in Energy=-2.428875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728675 5.240367 7.314410 2 9 0 -1.080639 8.017154 3.887089 3 9 0 3.943634 9.708282 4.068804 4 8 0 3.113782 5.632453 4.849628 5 1 0 3.281565 5.418365 3.910192 6 7 0 5.204498 7.488146 0.927141 7 7 0 4.347971 6.049866 2.433557 8 7 0 4.956661 7.084273 3.061632 9 7 0 2.067653 7.504418 8.474062 10 7 0 -0.542290 9.411735 15.372944 11 6 0 4.520717 6.341032 1.156760 12 6 0 5.456282 7.929026 2.149055 13 6 0 4.961088 7.153263 4.512926 14 6 0 3.563061 6.915930 5.054260 15 6 0 2.450687 8.030463 4.956297 16 6 0 1.092904 7.559653 4.618255 17 6 0 0.153881 8.435580 4.211425 18 6 0 0.396637 9.854090 4.352672 19 6 0 1.686409 10.264987 4.332957 20 6 0 2.694104 9.394447 4.473636 21 6 0 3.120442 7.537248 6.307381 22 6 0 2.339141 6.871188 7.369673 23 6 0 1.068096 5.464901 8.880173 24 6 0 1.346624 6.719930 9.346405 25 6 0 0.942620 7.281762 10.650056 26 6 0 0.409692 6.470462 11.659768 27 6 0 0.024053 7.013108 12.874840 28 6 0 0.173739 8.386765 13.098824 29 6 0 0.711687 9.207183 12.101213 30 6 0 1.091715 8.653233 10.888870 31 6 0 -0.222157 8.953576 14.356520 32 1 0 4.140493 5.702669 0.372638 33 1 0 5.982702 8.833385 2.414469 34 1 0 0.856265 6.508253 4.715173 35 1 0 -0.442543 10.492169 4.624928 36 1 0 3.766644 8.309326 6.712136 37 1 0 0.510271 4.672826 9.357728 38 1 0 0.302100 5.402363 11.507458 39 1 0 -0.386275 6.377708 13.651228 40 1 0 0.828278 10.270527 12.276878 41 1 0 1.508671 9.282384 10.111779 42 1 0 5.361608 8.118888 4.807328 43 1 0 5.603852 6.362612 4.907834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229657 0.000000 3 F 5.949980 5.304362 0.000000 4 O 2.854365 4.920005 4.232106 0.000000 5 H 3.745911 5.077703 4.343603 0.978021 0.000000 6 N 7.611246 6.967360 4.048311 4.816700 4.108560 7 N 5.598100 5.954224 4.027596 2.744969 1.927814 8 N 5.648539 6.164466 2.987648 2.949731 2.510229 9 N 2.566248 5.587035 5.270922 4.211313 5.162762 10 N 9.354014 11.582726 12.165322 11.763929 12.726491 11 C 6.850081 6.452851 4.489031 4.014826 3.157246 12 C 6.914104 6.764604 3.023126 4.249076 3.759577 13 C 4.685721 6.135182 2.785782 2.416355 2.488767 14 C 3.358684 4.913139 2.985496 1.375151 1.905475 15 C 3.723793 3.689668 2.414873 2.490286 2.933897 16 C 3.612830 2.338419 3.611809 2.802067 3.142722 17 C 4.724180 1.343247 4.000293 4.126237 4.356230 18 C 5.642044 2.402799 3.561325 5.045004 5.309827 19 C 5.842743 3.592785 2.339821 4.874906 5.119864 20 C 5.124298 4.060747 1.350447 3.803958 4.058548 21 C 2.868237 4.872084 3.225253 2.398610 3.203458 22 C 1.742211 5.013634 4.638883 2.912929 3.868703 23 C 1.714175 6.005160 7.030240 4.523074 5.440802 24 C 2.542454 6.113798 6.597559 4.952418 5.915275 25 C 3.988948 7.097330 7.629349 6.409300 7.373512 26 C 4.704784 8.063987 8.977470 7.375119 8.331297 27 C 6.080028 9.110879 10.008664 8.709573 9.670549 28 C 6.765877 9.304092 9.874198 9.180376 10.144010 29 C 6.299475 8.491198 8.672727 8.434112 9.383616 30 C 4.982984 7.358576 7.467253 7.048851 7.997609 31 C 8.196645 10.546225 11.124770 10.608456 11.571498 32 H 7.363340 6.705851 5.453928 4.593746 3.651420 33 H 7.417273 7.261242 2.767682 4.940311 4.603878 34 H 3.020706 2.591159 4.493309 2.425177 2.778116 35 H 6.287203 2.660314 4.490246 6.026174 6.334297 36 H 3.732902 5.618043 2.995932 3.325780 4.055102 37 H 2.445765 6.606317 8.069481 5.293593 6.157236 38 H 4.432044 8.174296 9.334628 7.230850 8.160632 39 H 6.776564 9.925136 11.030126 9.501261 10.452807 40 H 7.123154 8.894392 8.797389 9.049823 9.978153 41 H 4.920526 6.859453 6.529011 6.602167 7.518875 42 H 5.269681 6.508436 2.254382 3.352144 3.524806 43 H 4.697663 6.961455 3.828028 2.595568 2.698131 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172887 6.618404 6.149576 0.000000 10 N 15.665472 14.235328 13.682981 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400103 12 C 1.323194 2.200122 1.340159 7.188102 14.596320 13 C 3.609606 2.432524 1.452940 4.917914 12.382563 14 C 4.478266 2.869536 2.437422 3.778572 11.382363 15 C 4.910365 3.726482 3.280996 3.577445 10.925766 16 C 5.525816 4.200931 4.192574 3.977491 11.034827 17 C 6.098598 5.142260 5.120035 4.764416 11.225731 18 C 6.359834 5.811038 5.489307 5.029822 11.069041 19 C 5.629155 5.334686 4.735796 4.991476 11.294975 20 C 4.744859 4.252461 3.528431 4.468563 11.369673 21 C 5.769981 4.327314 3.756564 2.409139 9.955589 22 C 7.077932 5.392143 5.045397 1.301677 8.877465 23 C 9.189889 7.256626 7.183225 2.307308 7.767041 24 C 9.292866 7.566011 7.256961 1.377057 6.865348 25 C 10.617969 8.979133 8.586949 2.459720 5.389566 26 C 11.798947 10.040415 9.745750 3.737195 4.831670 27 C 13.031124 11.342156 10.983385 4.876940 3.509228 28 C 13.200982 11.689021 11.194554 5.074827 2.595166 29 C 12.165539 10.800685 10.209828 4.230163 3.509776 30 C 10.840131 9.427249 8.869334 2.846669 4.832414 31 C 14.558307 13.094833 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146046 33 H 2.151143 3.228109 2.128609 7.335695 14.520058 34 H 5.849488 4.196177 4.458614 4.072966 11.134373 35 H 7.388292 6.890950 6.573360 5.481202 10.802645 36 H 6.017302 4.873329 4.030270 2.576593 9.736109 37 H 10.051697 8.035442 8.076280 3.350258 7.729681 38 H 11.845974 9.956104 9.789062 4.091125 5.632943 39 H 13.942461 12.180177 11.882160 5.839031 3.491987 40 H 12.478361 11.273562 10.588509 4.863005 3.493080 41 H 10.061610 8.801471 8.150147 2.481076 5.648277 42 H 3.934257 3.308036 2.069267 4.967156 12.172087 43 H 4.155987 2.792328 2.085213 5.150379 12.513622 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612598 1.517844 0.000000 15 C 4.644963 4.113939 2.695955 1.577706 0.000000 16 C 5.021642 5.027171 3.890899 2.589625 1.476316 17 C 5.726026 5.711867 4.984424 3.826515 2.448321 18 C 6.289950 5.844811 5.306069 4.376215 2.812313 19 C 5.789556 4.943489 4.520923 3.906185 2.442493 20 C 4.864312 3.896250 3.188051 2.689843 1.467197 21 C 5.469972 4.785532 2.599133 1.467058 1.586587 22 C 6.606105 6.171745 3.887824 2.619373 2.679691 23 C 8.505252 8.404525 6.089236 4.792488 4.887788 24 C 8.791400 8.375741 6.051003 4.834616 4.712695 25 C 10.188739 9.646715 7.336822 6.189787 5.937483 26 C 11.279648 10.865043 8.500517 7.333138 7.178844 27 C 12.569212 12.057798 9.711621 8.584608 8.344273 28 C 12.872223 12.166027 9.907466 8.852449 8.462398 29 C 11.937529 11.099114 8.936336 7.939756 7.447055 30 C 10.574416 9.795830 7.607536 6.570269 6.118012 31 C 14.267232 13.502466 11.269583 10.247532 9.816335 32 H 1.080243 3.137455 4.463136 4.870628 5.411469 33 H 3.151358 1.079550 2.875766 4.061994 4.425009 34 H 5.110624 5.455613 4.160110 2.758247 2.217531 35 H 7.341259 6.891719 6.352958 5.386899 3.813212 36 H 5.941802 4.880698 2.756756 2.175212 2.211894 37 H 9.280220 9.329032 7.030964 5.733314 5.866135 38 H 11.216719 10.978585 8.584597 7.387050 7.378418 39 H 13.423548 12.993923 10.616230 9.476011 9.294180 40 H 12.358482 11.378658 9.331474 8.420129 7.825664 41 H 9.895268 8.990005 6.913718 5.949716 5.388293 42 H 4.146627 2.666726 1.086057 2.177809 2.916071 43 H 3.904383 3.175892 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727805 2.346117 1.339060 0.000000 21 C 2.639044 3.741726 4.075262 3.659967 2.644536 22 C 3.097966 4.146952 4.666190 4.600606 3.857443 23 C 4.748952 5.608737 6.341459 6.640806 6.123953 24 C 4.808837 5.543835 5.971835 6.149597 5.719495 25 C 6.040069 6.588579 6.824369 7.025566 6.758646 26 C 7.157935 7.707460 8.052501 8.349287 8.087566 27 C 8.343402 8.780378 8.990960 9.289882 9.131275 28 C 8.570241 8.887555 8.871184 9.091551 9.042208 29 C 7.671659 7.947030 7.781879 7.900306 7.883209 30 C 6.365259 6.746493 6.681847 6.777271 6.653741 31 C 9.925030 10.165268 10.063340 10.287577 10.313600 32 H 5.546300 6.172371 6.862320 6.520844 5.704336 33 H 5.512639 6.112484 6.000216 4.918152 3.920438 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395629 4.394350 3.716514 2.709005 37 H 5.579950 6.385121 7.204791 7.609461 7.135629 38 H 7.262258 7.902814 8.427205 8.776952 8.434042 39 H 9.229278 9.676594 9.957978 10.307139 10.139903 40 H 8.128553 8.298999 7.946873 7.990138 8.070899 41 H 5.772302 6.112832 5.893283 5.864459 5.762505 42 H 4.309329 5.251268 5.279070 4.282272 2.975563 43 H 4.676047 5.872340 6.293943 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864875 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295026 7.319071 9.048442 9.453518 10.878659 33 H 5.002726 6.455990 8.792347 8.603002 9.779307 34 H 2.953041 3.062191 4.298917 4.661927 5.985700 35 H 4.925146 5.327560 6.757408 6.302638 6.966172 36 H 1.085130 2.130343 4.480323 3.914339 4.953606 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288210 4.840274 2.737387 2.738095 2.162764 39 H 8.220321 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485170 3.744689 4.035360 2.679222 2.147706 42 H 2.758856 4.154235 6.485827 6.219356 7.373309 43 H 3.083152 4.120393 6.095773 6.160566 7.452853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597621 12.712112 11.339841 33 H 11.050675 12.175314 12.169592 11.034325 9.786198 34 H 6.959042 8.217520 8.618599 7.865032 6.539947 35 H 8.147970 8.965636 8.753253 7.673218 6.706161 36 H 6.255367 7.325715 7.328352 6.259478 4.971782 37 H 2.922499 4.252459 5.282271 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736375 9.784407 8.718194 7.450010 43 H 8.519363 9.748359 10.033725 9.152571 7.834482 31 32 33 34 35 31 C 0.000000 32 H 15.005001 0.000000 33 H 13.458355 4.167036 0.000000 34 H 10.004908 5.503883 6.081105 0.000000 35 H 9.854934 7.875627 6.994388 4.191257 0.000000 36 H 8.646514 6.864667 4.863691 3.962579 5.180588 37 H 6.621873 9.745303 9.770702 5.004181 7.561218 38 H 4.582916 11.781666 11.257158 6.904001 8.592429 39 H 2.675718 14.045221 13.147584 9.022972 9.919982 40 H 2.676319 13.173725 11.220543 8.445998 7.759926 41 H 4.595836 10.704752 8.914434 6.102851 5.947802 42 H 11.093340 5.195740 2.573333 4.785473 6.273269 43 H 11.398822 4.810919 3.530597 4.753726 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591557 2.279670 0.000000 39 H 8.314378 4.705800 2.453754 0.000000 40 H 6.591408 6.321141 4.956601 4.303256 0.000000 41 H 4.195576 4.776340 4.296312 4.955367 2.475281 42 H 2.491679 7.491125 8.824390 10.690389 8.998600 43 H 3.228085 6.971479 8.519724 10.598527 9.611489 41 42 43 41 H 0.000000 42 H 6.658531 0.000000 43 H 7.237169 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259075 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207824360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866330656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000008 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000000240 -0.000000136 2 9 -0.000000264 -0.000001653 0.000000043 3 9 -0.000001155 0.000001174 0.000000155 4 8 0.000000938 0.000000557 -0.000000049 5 1 0.000001199 0.000000723 -0.000000188 6 7 -0.000000081 0.000001990 -0.000000047 7 7 0.000000874 0.000001455 -0.000000086 8 7 0.000000305 0.000001767 0.000000069 9 7 0.000000063 -0.000000152 0.000000020 10 7 -0.000000947 -0.000001965 0.000000111 11 6 0.000000718 0.000001662 -0.000000166 12 6 -0.000000300 0.000002057 -0.000000033 13 6 0.000000238 0.000001591 -0.000000077 14 6 0.000000640 0.000001326 -0.000000021 15 6 -0.000000503 -0.000000040 -0.000000178 16 6 0.000000104 -0.000000492 0.000000058 17 6 -0.000000530 -0.000000806 0.000000071 18 6 -0.000001368 -0.000001071 0.000000153 19 6 -0.000001379 -0.000000008 0.000000146 20 6 -0.000001061 0.000000409 0.000000089 21 6 -0.000000095 0.000000461 0.000000156 22 6 0.000000478 0.000000068 -0.000000057 23 6 0.000001151 -0.000000707 -0.000000106 24 6 0.000000558 -0.000000559 -0.000000054 25 6 0.000000208 -0.000000895 -0.000000013 26 6 0.000000616 -0.000001215 -0.000000014 27 6 0.000000373 -0.000001541 -0.000000080 28 6 -0.000000412 -0.000001387 0.000000115 29 6 -0.000000849 -0.000001124 0.000000104 30 6 -0.000000513 -0.000000763 0.000000080 31 6 -0.000000676 -0.000001705 0.000000074 32 1 0.000000999 0.000001449 -0.000000120 33 1 -0.000000751 0.000002380 0.000000017 34 1 0.000000577 -0.000000601 -0.000000031 35 1 -0.000001639 -0.000001307 0.000000130 36 1 -0.000000441 0.000000969 -0.000000029 37 1 0.000001665 -0.000001068 -0.000000144 38 1 0.000001217 -0.000001272 -0.000000108 39 1 0.000000705 -0.000001779 -0.000000047 40 1 -0.000001412 -0.000001026 0.000000159 41 1 -0.000000893 -0.000000542 0.000000109 42 1 -0.000000300 0.000001875 0.000000005 43 1 0.000000643 0.000002004 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 83 DE= 7.59D-11 DEPred=-2.43D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00171 0.00301 0.00958 0.01051 Eigenvalues --- 0.01210 0.01463 0.01572 0.01597 0.01791 Eigenvalues --- 0.01854 0.01870 0.01980 0.02052 0.02080 Eigenvalues --- 0.02104 0.02149 0.02158 0.02181 0.02201 Eigenvalues --- 0.02211 0.02216 0.02234 0.02275 0.02353 Eigenvalues --- 0.02451 0.02509 0.02588 0.02600 0.02785 Eigenvalues --- 0.02811 0.03616 0.04896 0.05249 0.05637 Eigenvalues --- 0.05893 0.06214 0.06662 0.07281 0.07713 Eigenvalues --- 0.08298 0.08964 0.09328 0.09892 0.12376 Eigenvalues --- 0.13021 0.14558 0.15733 0.15894 0.15965 Eigenvalues --- 0.16001 0.16008 0.16020 0.16057 0.16104 Eigenvalues --- 0.16676 0.17687 0.18181 0.19980 0.21257 Eigenvalues --- 0.22006 0.22379 0.22817 0.22948 0.23888 Eigenvalues --- 0.24126 0.24281 0.24551 0.24819 0.25004 Eigenvalues --- 0.25023 0.25369 0.25987 0.27125 0.27976 Eigenvalues --- 0.28342 0.29964 0.30730 0.30975 0.31916 Eigenvalues --- 0.32392 0.33250 0.34403 0.34838 0.35005 Eigenvalues --- 0.35064 0.35219 0.35262 0.35364 0.35421 Eigenvalues --- 0.35442 0.35507 0.35676 0.35687 0.35771 Eigenvalues --- 0.35988 0.36034 0.36494 0.40428 0.40874 Eigenvalues --- 0.42217 0.42565 0.43974 0.45825 0.46582 Eigenvalues --- 0.46671 0.47837 0.48664 0.48888 0.49967 Eigenvalues --- 0.50779 0.51111 0.52267 0.52979 0.53685 Eigenvalues --- 0.54974 0.56737 0.57742 0.58420 0.63755 Eigenvalues --- 0.66516 0.67393 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.69149415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36585 0.63415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 0.00000 2.53046 R32 2.79177 -0.00000 -0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 0.00000 1.86627 A3 1.79425 -0.00000 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D91 0.00900 0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D94 -0.00641 -0.00000 0.00000 -0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.818405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728652 5.240379 7.314402 2 9 0 -1.080640 8.017123 3.887052 3 9 0 3.943620 9.708289 4.068805 4 8 0 3.113790 5.632456 4.849636 5 1 0 3.281580 5.418362 3.910202 6 7 0 5.204503 7.488151 0.927150 7 7 0 4.347992 6.049864 2.433568 8 7 0 4.956667 7.084280 3.061642 9 7 0 2.067648 7.504422 8.474063 10 7 0 -0.542253 9.411728 15.372965 11 6 0 4.520737 6.341029 1.156771 12 6 0 5.456278 7.929038 2.149063 13 6 0 4.961088 7.153276 4.512936 14 6 0 3.563060 6.915937 5.054264 15 6 0 2.450678 8.030460 4.956287 16 6 0 1.092901 7.559639 4.618236 17 6 0 0.153874 8.435558 4.211397 18 6 0 0.396619 9.854071 4.352641 19 6 0 1.686388 10.264978 4.332936 20 6 0 2.694089 9.394445 4.473626 21 6 0 3.120427 7.537257 6.307378 22 6 0 2.339128 6.871195 7.369670 23 6 0 1.068078 5.464910 8.880168 24 6 0 1.346616 6.719934 9.346404 25 6 0 0.942621 7.281764 10.650059 26 6 0 0.409657 6.470469 11.659759 27 6 0 0.024028 7.013112 12.874835 28 6 0 0.173759 8.386762 13.098836 29 6 0 0.711741 9.207174 12.101240 30 6 0 1.091759 8.653227 10.888892 31 6 0 -0.222128 8.953571 14.356537 32 1 0 4.140523 5.702658 0.372650 33 1 0 5.982686 8.833405 2.414475 34 1 0 0.856269 6.508238 4.715154 35 1 0 -0.442568 10.492144 4.624889 36 1 0 3.766620 8.309343 6.712133 37 1 0 0.510250 4.672835 9.357721 38 1 0 0.302029 5.402376 11.507434 39 1 0 -0.386326 6.377716 13.651211 40 1 0 0.828365 10.270512 12.276919 41 1 0 1.508740 9.282374 10.111812 42 1 0 5.361600 8.118904 4.807336 43 1 0 5.603854 6.362630 4.907849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229642 0.000000 3 F 5.949975 5.304363 0.000000 4 O 2.854366 4.920005 4.232107 0.000000 5 H 3.745910 5.077702 4.343607 0.978021 0.000000 6 N 7.611243 6.967342 4.048312 4.816699 4.108559 7 N 5.598102 5.954222 4.027603 2.744971 1.927816 8 N 5.648542 6.164461 2.987652 2.949731 2.510230 9 N 2.566248 5.587061 5.270920 4.211312 5.162762 10 N 9.354015 11.582788 12.165321 11.763928 12.726492 11 C 6.850079 6.452841 4.489036 4.014826 3.157246 12 C 6.914103 6.764589 3.023124 4.249075 3.759576 13 C 4.685727 6.135181 2.785782 2.416355 2.488767 14 C 3.358686 4.913140 2.985495 1.375151 1.905476 15 C 3.723785 3.689668 2.414873 2.490284 2.933896 16 C 3.612818 2.338419 3.611809 2.802066 3.142721 17 C 4.724165 1.343247 4.000293 4.126237 4.356230 18 C 5.642029 2.402799 3.561325 5.045003 5.309827 19 C 5.842732 3.592786 2.339821 4.874906 5.119865 20 C 5.124290 4.060747 1.350447 3.803958 4.058550 21 C 2.868237 4.872086 3.225250 2.398609 3.203458 22 C 1.742211 5.013641 4.638880 2.912928 3.868703 23 C 1.714175 6.005163 7.030235 4.523074 5.440802 24 C 2.542454 6.113820 6.597556 4.952418 5.915275 25 C 3.988949 7.097366 7.629346 6.409299 7.373512 26 C 4.704784 8.064000 8.977469 7.375119 8.331297 27 C 6.080028 9.110904 10.008663 8.709573 9.670549 28 C 6.765878 9.304145 9.874196 9.180376 10.144011 29 C 6.299476 8.491274 8.672726 8.434110 9.383618 30 C 4.982985 7.358648 7.467252 7.048850 7.997611 31 C 8.196646 10.546283 11.124769 10.608455 11.571499 32 H 7.363337 6.705842 5.453935 4.593746 3.651421 33 H 7.417272 7.261224 2.767674 4.940308 4.603877 34 H 3.020696 2.591159 4.493309 2.425177 2.778113 35 H 6.287187 2.660314 4.490246 6.026173 6.334297 36 H 3.732906 5.618043 2.995924 3.325780 4.055102 37 H 2.445764 6.606316 8.069477 5.293593 6.157236 38 H 4.432044 8.174282 9.334627 7.230851 8.160632 39 H 6.776564 9.925146 11.030124 9.501261 10.452806 40 H 7.123155 8.894489 8.797388 9.049821 9.978155 41 H 4.920528 6.859547 6.529010 6.602165 7.518877 42 H 5.269687 6.508436 2.254382 3.352144 3.524807 43 H 4.697674 6.961454 3.828029 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618405 6.149574 0.000000 10 N 15.665469 14.235329 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400105 12 C 1.323194 2.200122 1.340159 7.188098 14.596312 13 C 3.609606 2.432524 1.452940 4.917910 12.382552 14 C 4.478263 2.869537 2.437422 3.778571 11.382361 15 C 4.910357 3.726482 3.280994 3.577454 10.925781 16 C 5.525803 4.200930 4.192570 3.977510 11.034860 17 C 6.098583 5.142259 5.120030 4.764438 11.225778 18 C 6.359821 5.811039 5.489304 5.029842 11.069086 19 C 5.629146 5.334690 4.735795 4.991488 11.295003 20 C 4.744853 4.252464 3.528431 4.468570 11.369687 21 C 5.769978 4.327315 3.756564 2.409138 9.955587 22 C 7.077929 5.392144 5.045397 1.301677 8.877465 23 C 9.189886 7.256628 7.183226 2.307308 7.767042 24 C 9.292863 7.566013 7.256960 1.377057 6.865348 25 C 10.617967 8.979135 8.586947 2.459720 5.389566 26 C 11.798946 10.040417 9.745752 3.737197 4.831670 27 C 13.031123 11.342158 10.983385 4.876941 3.509228 28 C 13.200979 11.689023 11.194550 5.074826 2.595166 29 C 12.165535 10.800685 10.209820 4.230160 3.509776 30 C 10.840128 9.427250 8.869327 2.846666 4.832414 31 C 14.558304 13.094834 12.565382 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146053 33 H 2.151142 3.228109 2.128609 7.335689 14.520046 34 H 5.849475 4.196173 4.458609 4.072986 11.134408 35 H 7.388279 6.890951 6.573357 5.481223 10.802702 36 H 6.017300 4.873331 4.030270 2.576588 9.736100 37 H 10.051694 8.035444 8.076281 3.350258 7.729685 38 H 11.845975 9.956108 9.789068 4.091130 5.632943 39 H 13.942459 12.180179 11.882163 5.839033 3.491987 40 H 12.478356 11.273561 10.588498 4.863001 3.493080 41 H 10.061606 8.801471 8.150136 2.481070 5.648277 42 H 3.934257 3.308036 2.069268 4.967152 12.172073 43 H 4.155989 2.792325 2.085213 5.150372 12.513603 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612595 1.517844 0.000000 15 C 4.644959 4.113931 2.695955 1.577705 0.000000 16 C 5.021634 5.027160 3.890898 2.589625 1.476316 17 C 5.726018 5.711854 4.984424 3.826515 2.448321 18 C 6.289945 5.844798 5.306069 4.376214 2.812313 19 C 5.789554 4.943480 4.520923 3.906185 2.442493 20 C 4.864311 3.896242 3.188051 2.689843 1.467197 21 C 5.469972 4.785528 2.599134 1.467058 1.586588 22 C 6.606104 6.171742 3.887824 2.619374 2.679693 23 C 8.505251 8.404523 6.089238 4.792489 4.887787 24 C 8.791400 8.375738 6.051001 4.834616 4.712702 25 C 10.188740 9.646710 7.336817 6.189787 5.937493 26 C 11.279649 10.865042 8.500519 7.333141 7.178848 27 C 12.569212 12.057796 9.711620 8.584609 8.344280 28 C 12.872225 12.166021 9.907457 8.852448 8.462412 29 C 11.937531 11.099103 8.936320 7.939752 7.447074 30 C 10.574418 9.795820 7.607521 6.570265 6.118030 31 C 14.267234 13.502459 11.269573 10.247531 9.816350 32 H 1.080243 3.137454 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061989 4.424998 34 H 5.110615 5.455602 4.160109 2.758248 2.217531 35 H 7.341253 6.891707 6.352958 5.386899 3.813212 36 H 5.941801 4.880695 2.756758 2.175212 2.211894 37 H 9.280219 9.329030 7.030967 5.733315 5.866134 38 H 11.216719 10.978589 8.584608 7.387056 7.378417 39 H 13.423548 12.993923 10.616233 9.476013 9.294184 40 H 12.358484 11.378644 9.331452 8.420123 7.825687 41 H 9.895271 8.989991 6.913695 5.949710 5.388318 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904382 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639046 3.741727 4.075262 3.659966 2.644534 22 C 3.097972 4.146958 4.666193 4.600607 3.857442 23 C 4.748954 5.608738 6.341457 6.640803 6.123950 24 C 4.808851 5.543853 5.971849 6.149605 5.719498 25 C 6.040090 6.588607 6.824394 7.025582 6.758653 26 C 7.157943 7.707470 8.052509 8.349291 8.087569 27 C 8.343417 8.780397 8.990976 9.289892 9.131280 28 C 8.570270 8.887596 8.871223 9.091575 9.042220 29 C 7.671701 7.947090 7.781938 7.900343 7.883227 30 C 6.365301 6.746551 6.681902 6.777306 6.653759 31 C 9.925062 10.165313 10.063383 10.287604 10.313614 32 H 5.546294 6.172365 6.862315 6.520844 5.704337 33 H 5.512625 6.112467 6.000199 4.918137 3.920426 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395628 4.394348 3.716510 2.709001 37 H 5.579950 6.385119 7.204786 7.609456 7.135625 38 H 7.262252 7.902804 8.427194 8.776945 8.434039 39 H 9.229284 9.676602 9.957984 10.307142 10.139905 40 H 8.128606 8.299075 7.946949 7.990187 8.070923 41 H 5.772358 6.112909 5.893360 5.864509 5.762530 42 H 4.309331 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319070 9.048441 9.453519 10.878662 33 H 5.002721 6.455985 8.792344 8.602996 9.779299 34 H 2.953045 3.062199 4.298922 4.661945 5.985724 35 H 4.925146 5.327564 6.757405 6.302655 6.966202 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744686 4.035364 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219353 7.373303 43 H 3.083154 4.120393 6.095776 6.160562 7.452844 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227525 13.597626 12.712120 11.339848 33 H 11.050673 12.175310 12.169581 11.034309 9.786182 34 H 6.959053 8.217536 8.618631 7.865075 6.539990 35 H 8.147978 8.965656 8.753301 7.673291 6.706229 36 H 6.255370 7.325715 7.328344 6.259462 4.971765 37 H 2.922496 4.252458 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736374 9.784397 8.718174 7.449991 43 H 8.519366 9.748356 10.033709 9.152545 7.834457 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458343 4.167036 0.000000 34 H 10.004941 5.503874 6.081092 0.000000 35 H 9.854988 7.875623 6.994371 4.191257 0.000000 36 H 8.646505 6.864667 4.863687 3.962581 5.180587 37 H 6.621876 9.745302 9.770699 5.004184 7.561212 38 H 4.582916 11.781664 11.257163 6.903997 8.592415 39 H 2.675719 14.045221 13.147583 9.022981 9.919988 40 H 2.676319 13.173735 11.220521 8.446050 7.760023 41 H 4.595836 10.704761 8.914412 6.102906 5.947896 42 H 11.093328 5.195740 2.573333 4.785474 6.273271 43 H 11.398805 4.810918 3.530603 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279660 0.000000 39 H 8.314382 4.705797 2.453753 0.000000 40 H 6.591386 6.321148 4.956601 4.303256 0.000000 41 H 4.195548 4.776347 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824403 10.690393 8.998572 43 H 3.228089 6.971483 8.519739 10.598531 9.611453 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237133 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204012737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862519118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001336 -0.000000246 -0.000000120 2 9 -0.000000264 -0.000001656 0.000000034 3 9 -0.000001265 0.000001124 0.000000158 4 8 0.000001056 0.000000634 -0.000000102 5 1 0.000001188 0.000000768 -0.000000130 6 7 -0.000000006 0.000002001 -0.000000008 7 7 0.000000833 0.000001445 -0.000000086 8 7 0.000000277 0.000001746 -0.000000057 9 7 0.000000023 -0.000000130 -0.000000007 10 7 -0.000000948 -0.000001950 0.000000125 11 6 0.000000673 0.000001625 -0.000000102 12 6 -0.000000276 0.000002112 -0.000000025 13 6 0.000000208 0.000001663 -0.000000047 14 6 0.000000425 0.000000948 -0.000000009 15 6 -0.000000284 0.000000309 -0.000000028 16 6 -0.000000013 -0.000000484 0.000000011 17 6 -0.000000492 -0.000000942 0.000000083 18 6 -0.000001246 -0.000000906 0.000000124 19 6 -0.000001450 -0.000000159 0.000000159 20 6 -0.000001050 0.000000434 0.000000045 21 6 0.000000019 0.000000538 -0.000000006 22 6 0.000000421 0.000000052 -0.000000056 23 6 0.000001183 -0.000000699 -0.000000096 24 6 0.000000522 -0.000000592 -0.000000027 25 6 0.000000206 -0.000000872 -0.000000020 26 6 0.000000636 -0.000001220 -0.000000038 27 6 0.000000369 -0.000001528 -0.000000025 28 6 -0.000000398 -0.000001436 0.000000075 29 6 -0.000000845 -0.000001088 0.000000063 30 6 -0.000000539 -0.000000790 0.000000079 31 6 -0.000000694 -0.000001714 0.000000097 32 1 0.000000993 0.000001444 -0.000000115 33 1 -0.000000729 0.000002363 0.000000028 34 1 0.000000579 -0.000000620 -0.000000036 35 1 -0.000001659 -0.000001317 0.000000158 36 1 -0.000000422 0.000000900 0.000000006 37 1 0.000001653 -0.000001057 -0.000000138 38 1 0.000001268 -0.000001283 -0.000000094 39 1 0.000000745 -0.000001778 -0.000000039 40 1 -0.000001458 -0.000001018 0.000000148 41 1 -0.000000928 -0.000000537 0.000000100 42 1 -0.000000308 0.000001896 0.000000001 43 1 0.000000662 0.000002021 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 84 DE= -8.91D-11 DEPred=-3.82D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00187 0.00274 0.00920 0.01037 Eigenvalues --- 0.01183 0.01454 0.01568 0.01583 0.01791 Eigenvalues --- 0.01855 0.01871 0.01980 0.02050 0.02080 Eigenvalues --- 0.02103 0.02148 0.02156 0.02169 0.02191 Eigenvalues --- 0.02201 0.02212 0.02234 0.02275 0.02351 Eigenvalues --- 0.02451 0.02509 0.02589 0.02595 0.02759 Eigenvalues --- 0.02817 0.03593 0.04659 0.05265 0.05645 Eigenvalues --- 0.05860 0.06168 0.06651 0.07235 0.07662 Eigenvalues --- 0.08298 0.08779 0.09345 0.09891 0.12310 Eigenvalues --- 0.13057 0.14381 0.15710 0.15892 0.15963 Eigenvalues --- 0.16000 0.16006 0.16017 0.16055 0.16101 Eigenvalues --- 0.16668 0.17674 0.18186 0.20007 0.21240 Eigenvalues --- 0.21995 0.22310 0.22816 0.22959 0.23883 Eigenvalues --- 0.24119 0.24274 0.24507 0.24828 0.25000 Eigenvalues --- 0.25014 0.25360 0.25976 0.27103 0.28032 Eigenvalues --- 0.28389 0.29770 0.30691 0.31016 0.31892 Eigenvalues --- 0.32379 0.33239 0.34381 0.34836 0.35009 Eigenvalues --- 0.35047 0.35220 0.35262 0.35365 0.35418 Eigenvalues --- 0.35436 0.35502 0.35670 0.35694 0.35767 Eigenvalues --- 0.35988 0.36030 0.36435 0.40390 0.40571 Eigenvalues --- 0.42192 0.42563 0.43932 0.45817 0.46459 Eigenvalues --- 0.46650 0.47841 0.48680 0.48720 0.49950 Eigenvalues --- 0.50566 0.51194 0.52246 0.52900 0.53650 Eigenvalues --- 0.55026 0.56745 0.57745 0.58343 0.63732 Eigenvalues --- 0.66204 0.67184 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.59176037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45948017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00396 0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -0.00000 0.00000 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0.00000 -0.00702 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.443197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728645 5.240381 7.314401 2 9 0 -1.080634 8.017118 3.887027 3 9 0 3.943625 9.708291 4.068822 4 8 0 3.113789 5.632457 4.849638 5 1 0 3.281584 5.418361 3.910205 6 7 0 5.204494 7.488156 0.927154 7 7 0 4.347999 6.049860 2.433573 8 7 0 4.956667 7.084281 3.061646 9 7 0 2.067643 7.504424 8.474064 10 7 0 -0.542238 9.411723 15.372974 11 6 0 4.520739 6.341027 1.156776 12 6 0 5.456268 7.929044 2.149066 13 6 0 4.961088 7.153277 4.512940 14 6 0 3.563059 6.915938 5.054267 15 6 0 2.450676 8.030462 4.956287 16 6 0 1.092902 7.559639 4.618230 17 6 0 0.153878 8.435556 4.211378 18 6 0 0.396620 9.854069 4.352617 19 6 0 1.686389 10.264979 4.332923 20 6 0 2.694089 9.394446 4.473626 21 6 0 3.120423 7.537259 6.307379 22 6 0 2.339123 6.871197 7.369670 23 6 0 1.068072 5.464912 8.880167 24 6 0 1.346611 6.719936 9.346405 25 6 0 0.942619 7.281764 10.650062 26 6 0 0.409655 6.470469 11.659760 27 6 0 0.024030 7.013111 12.874838 28 6 0 0.173765 8.386759 13.098842 29 6 0 0.711748 9.207172 12.101246 30 6 0 1.091762 8.653226 10.888896 31 6 0 -0.222117 8.953567 14.356545 32 1 0 4.140529 5.702653 0.372655 33 1 0 5.982668 8.833416 2.414478 34 1 0 0.856268 6.508238 4.715153 35 1 0 -0.442570 10.492143 4.624850 36 1 0 3.766615 8.309345 6.712135 37 1 0 0.510245 4.672836 9.357721 38 1 0 0.302023 5.402376 11.507433 39 1 0 -0.386325 6.377715 13.651213 40 1 0 0.828377 10.270509 12.276927 41 1 0 1.508744 9.282374 10.111817 42 1 0 5.361600 8.118904 4.807341 43 1 0 5.603853 6.362630 4.907853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229647 0.000000 3 F 5.949970 5.304366 0.000000 4 O 2.854366 4.920001 4.232107 0.000000 5 H 3.745911 5.077698 4.343611 0.978021 0.000000 6 N 7.611238 6.967315 4.048318 4.816695 4.108556 7 N 5.598103 5.954216 4.027615 2.744972 1.927816 8 N 5.648541 6.164450 2.987656 2.949730 2.510228 9 N 2.566248 5.587076 5.270910 4.211312 5.162762 10 N 9.354015 11.582823 12.165310 11.763927 12.726493 11 C 6.850077 6.452823 4.489048 4.014824 3.157244 12 C 6.914099 6.764566 3.023123 4.249071 3.759573 13 C 4.685727 6.135176 2.785780 2.416355 2.488765 14 C 3.358686 4.913138 2.985493 1.375151 1.905476 15 C 3.723786 3.689667 2.414872 2.490285 2.933899 16 C 3.612820 2.338419 3.611811 2.802065 3.142722 17 C 4.724170 1.343247 4.000296 4.126235 4.356227 18 C 5.642036 2.402799 3.561325 5.045002 5.309825 19 C 5.842737 3.592787 2.339821 4.874907 5.119867 20 C 5.124289 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225241 2.398609 3.203458 22 C 1.742210 5.013649 4.638872 2.912928 3.868703 23 C 1.714175 6.005177 7.030229 4.523074 5.440802 24 C 2.542454 6.113838 6.597547 4.952418 5.915275 25 C 3.988949 7.097390 7.629337 6.409299 7.373513 26 C 4.704784 8.064023 8.977459 7.375118 8.331297 27 C 6.080028 9.110931 10.008653 8.709572 9.670549 28 C 6.765878 9.304176 9.874186 9.180375 10.144012 29 C 6.299476 8.491305 8.672715 8.434110 9.383619 30 C 4.982986 7.358676 7.467241 7.048849 7.997612 31 C 8.196646 10.546317 11.124758 10.608455 11.571500 32 H 7.363336 6.705825 5.453949 4.593745 3.651420 33 H 7.417267 7.261196 2.767662 4.940304 4.603873 34 H 3.020694 2.591158 4.493312 2.425176 2.778116 35 H 6.287198 2.660312 4.490245 6.026174 6.334296 36 H 3.732906 5.618047 2.995911 3.325779 4.055102 37 H 2.445764 6.606331 8.069471 5.293593 6.157236 38 H 4.432044 8.174302 9.334619 7.230851 8.160632 39 H 6.776564 9.925173 11.030115 9.501260 10.452806 40 H 7.123155 8.894522 8.797377 9.049821 9.978156 41 H 4.920528 6.859575 6.528999 6.602165 7.518879 42 H 5.269688 6.508435 2.254377 3.352144 3.524805 43 H 4.697675 6.961450 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149573 0.000000 10 N 15.665464 14.235331 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188093 14.596306 13 C 3.609606 2.432524 1.452940 4.917909 12.382549 14 C 4.478259 2.869540 2.437421 3.778571 11.382360 15 C 4.910349 3.726487 3.280993 3.577455 10.925785 16 C 5.525789 4.200931 4.192565 3.977515 11.034873 17 C 6.098559 5.142256 5.120021 4.764451 11.225805 18 C 6.359795 5.811035 5.489295 5.029858 11.069119 19 C 5.629127 5.334690 4.735789 4.991500 11.295024 20 C 4.744844 4.252469 3.528429 4.468571 11.369692 21 C 5.769973 4.327317 3.756563 2.409138 9.955587 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256629 7.183225 2.307308 7.767043 24 C 9.292858 7.566015 7.256959 1.377057 6.865348 25 C 10.617962 8.979136 8.586946 2.459720 5.389566 26 C 11.798941 10.040418 9.745750 3.737198 4.831670 27 C 13.031118 11.342159 10.983383 4.876941 3.509228 28 C 13.200974 11.689024 11.194548 5.074826 2.595166 29 C 12.165530 10.800687 10.209818 4.230160 3.509776 30 C 10.840123 9.427252 8.869325 2.846666 4.832414 31 C 14.558300 13.094836 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146054 33 H 2.151142 3.228109 2.128609 7.335681 14.520036 34 H 5.849465 4.196177 4.458607 4.072988 11.134415 35 H 7.388250 6.890946 6.573348 5.481248 10.802750 36 H 6.017296 4.873333 4.030270 2.576587 9.736097 37 H 10.051690 8.035445 8.076280 3.350257 7.729686 38 H 11.845970 9.956108 9.789067 4.091130 5.632943 39 H 13.942455 12.180180 11.882161 5.839033 3.491987 40 H 12.478351 11.273564 10.588496 4.863001 3.493080 41 H 10.061601 8.801474 8.150135 2.481070 5.648277 42 H 3.934257 3.308037 2.069268 4.967152 12.172070 43 H 4.155991 2.792321 2.085213 5.150372 12.513599 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113922 2.695956 1.577707 0.000000 16 C 5.021629 5.027146 3.890897 2.589625 1.476315 17 C 5.726005 5.711832 4.984420 3.826515 2.448320 18 C 6.289930 5.844774 5.306067 4.376215 2.812313 19 C 5.789546 4.943460 4.520923 3.906187 2.442495 20 C 4.864311 3.896231 3.188051 2.689843 1.467196 21 C 5.469970 4.785523 2.599135 1.467057 1.586588 22 C 6.606103 6.171737 3.887825 2.619373 2.679694 23 C 8.505249 8.404518 6.089238 4.792489 4.887788 24 C 8.791399 8.375733 6.051001 4.834616 4.712703 25 C 10.188739 9.646705 7.336816 6.189786 5.937495 26 C 11.279647 10.865037 8.500518 7.333140 7.178850 27 C 12.569211 12.057791 9.711618 8.584608 8.344283 28 C 12.872224 12.166015 9.907455 8.852447 8.462415 29 C 11.937531 11.099097 8.936318 7.939751 7.447077 30 C 10.574418 9.795814 7.607519 6.570265 6.118034 31 C 14.267234 13.502453 11.269570 10.247530 9.816353 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110612 5.455592 4.160109 2.758248 2.217531 35 H 7.341236 6.891682 6.352958 5.386901 3.813214 36 H 5.941801 4.880691 2.756759 2.175212 2.211894 37 H 9.280217 9.329026 7.030966 5.733314 5.866135 38 H 11.216717 10.978585 8.584607 7.387055 7.378418 39 H 13.423547 12.993918 10.616231 9.476013 9.294186 40 H 12.358485 11.378638 9.331449 8.420122 7.825691 41 H 9.895272 8.989986 6.913693 5.949709 5.388321 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659971 2.644534 22 C 3.097974 4.146966 4.666203 4.600614 3.857442 23 C 4.748959 5.608749 6.341471 6.640812 6.123951 24 C 4.808857 5.543867 5.971867 6.149617 5.719500 25 C 6.040098 6.588626 6.824418 7.025596 6.758656 26 C 7.157951 7.707488 8.052531 8.349305 8.087571 27 C 8.343425 8.780418 8.991002 9.289908 9.131283 28 C 8.570281 8.887620 8.871252 9.091594 9.042224 29 C 7.671713 7.947114 7.781969 7.900363 7.883231 30 C 6.365311 6.746573 6.681931 6.777324 6.653762 31 C 9.925073 10.165339 10.063415 10.287624 10.313618 32 H 5.546290 6.172353 6.862302 6.520838 5.704339 33 H 5.512607 6.112441 6.000170 4.918110 3.920408 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394355 3.716516 2.708999 37 H 5.579954 6.385131 7.204800 7.609466 7.135626 38 H 7.262258 7.902818 8.427213 8.776957 8.434041 39 H 9.229293 9.676622 9.958009 10.307158 10.139908 40 H 8.128618 8.299101 7.946982 7.990208 8.070928 41 H 5.772368 6.112932 5.893390 5.864528 5.762534 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319069 9.048440 9.453519 10.878662 33 H 5.002714 6.455978 8.792338 8.602989 9.779292 34 H 2.953043 3.062199 4.298923 4.661947 5.985728 35 H 4.925157 5.327580 6.757427 6.302682 6.966236 36 H 1.085130 2.130342 4.480323 3.914335 4.953599 37 H 4.931788 3.482804 1.080098 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744686 4.035364 2.679222 2.147706 42 H 2.758859 4.154236 6.485828 6.219353 7.373302 43 H 3.083156 4.120394 6.095776 6.160561 7.452843 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597627 12.712122 11.339849 33 H 11.050666 12.175303 12.169572 11.034299 9.786173 34 H 6.959056 8.217541 8.618637 7.865081 6.539995 35 H 8.148012 8.965694 8.753345 7.673337 6.706270 36 H 6.255369 7.325713 7.328342 6.259459 4.971763 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736372 9.784394 8.718171 7.449989 43 H 8.519364 9.748354 10.033706 9.152542 7.834454 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458333 4.167036 0.000000 34 H 10.004948 5.503873 6.081079 0.000000 35 H 9.855034 7.875606 6.994341 4.191257 0.000000 36 H 8.646503 6.864667 4.863681 3.962580 5.180599 37 H 6.621877 9.745301 9.770693 5.004185 7.561233 38 H 4.582916 11.781662 11.257157 6.903998 8.592444 39 H 2.675719 14.045221 13.147576 9.022985 9.920026 40 H 2.676319 13.173737 11.220510 8.446058 7.760071 41 H 4.595836 10.704763 8.914403 6.102912 5.947939 42 H 11.093325 5.195741 2.573333 4.785474 6.273274 43 H 11.398801 4.810915 3.530610 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279660 0.000000 39 H 8.314381 4.705797 2.453753 0.000000 40 H 6.591383 6.321149 4.956601 4.303256 0.000000 41 H 4.195546 4.776348 4.296313 4.955367 2.475281 42 H 2.491683 7.491127 8.824403 10.690391 8.998568 43 H 3.228092 6.971482 8.519739 10.598529 9.611449 41 42 43 41 H 0.000000 42 H 6.658500 0.000000 43 H 7.237130 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202271876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860778293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2163 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001317 -0.000000260 -0.000000104 2 9 -0.000000293 -0.000001651 0.000000083 3 9 -0.000001153 0.000001157 0.000000004 4 8 0.000001051 0.000000617 -0.000000095 5 1 0.000001172 0.000000773 -0.000000146 6 7 0.000000024 0.000001974 -0.000000062 7 7 0.000000729 0.000001505 -0.000000092 8 7 0.000000247 0.000001751 -0.000000031 9 7 0.000000087 -0.000000162 0.000000007 10 7 -0.000000933 -0.000001993 0.000000022 11 6 0.000000665 0.000001641 -0.000000106 12 6 -0.000000175 0.000002044 -0.000000001 13 6 0.000000206 0.000001670 -0.000000002 14 6 0.000000378 0.000001019 -0.000000075 15 6 -0.000000279 0.000000056 0.000000080 16 6 -0.000000012 -0.000000456 -0.000000059 17 6 -0.000000413 -0.000000999 0.000000022 18 6 -0.000001288 -0.000000768 0.000000167 19 6 -0.000001664 -0.000000147 0.000000161 20 6 -0.000000978 0.000000461 0.000000099 21 6 -0.000000034 0.000000568 0.000000003 22 6 0.000000439 0.000000105 -0.000000037 23 6 0.000001191 -0.000000718 -0.000000078 24 6 0.000000503 -0.000000575 -0.000000057 25 6 0.000000215 -0.000000893 0.000000022 26 6 0.000000690 -0.000001217 -0.000000071 27 6 0.000000371 -0.000001628 -0.000000061 28 6 -0.000000368 -0.000001471 -0.000000044 29 6 -0.000000819 -0.000001019 0.000000014 30 6 -0.000000562 -0.000000835 0.000000047 31 6 -0.000000780 -0.000001584 0.000000377 32 1 0.000000993 0.000001454 -0.000000113 33 1 -0.000000719 0.000002354 0.000000031 34 1 0.000000593 -0.000000612 -0.000000060 35 1 -0.000001605 -0.000001360 0.000000224 36 1 -0.000000392 0.000000916 0.000000031 37 1 0.000001638 -0.000001054 -0.000000143 38 1 0.000001247 -0.000001268 -0.000000096 39 1 0.000000712 -0.000001777 -0.000000022 40 1 -0.000001455 -0.000001010 0.000000166 41 1 -0.000000916 -0.000000529 0.000000103 42 1 -0.000000305 0.000001893 0.000000003 43 1 0.000000672 0.000002028 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000046 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 85 DE= 3.23D-11 DEPred=-2.44D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00118 0.00248 0.00273 0.00936 0.01050 Eigenvalues --- 0.01199 0.01456 0.01567 0.01583 0.01793 Eigenvalues --- 0.01856 0.01874 0.01974 0.02050 0.02081 Eigenvalues --- 0.02103 0.02149 0.02159 0.02180 0.02201 Eigenvalues --- 0.02201 0.02212 0.02235 0.02274 0.02352 Eigenvalues --- 0.02451 0.02506 0.02589 0.02598 0.02759 Eigenvalues --- 0.02825 0.03611 0.04797 0.05229 0.05634 Eigenvalues --- 0.05865 0.06188 0.06626 0.07238 0.07679 Eigenvalues --- 0.08285 0.08831 0.09264 0.09889 0.12359 Eigenvalues --- 0.12993 0.14404 0.15717 0.15890 0.15964 Eigenvalues --- 0.16000 0.16007 0.16018 0.16054 0.16099 Eigenvalues --- 0.16670 0.17676 0.18180 0.19899 0.21231 Eigenvalues --- 0.21996 0.22271 0.22818 0.22954 0.23888 Eigenvalues --- 0.24123 0.24277 0.24534 0.24819 0.25002 Eigenvalues --- 0.25017 0.25350 0.25976 0.26998 0.27994 Eigenvalues --- 0.28376 0.29874 0.30644 0.30893 0.31826 Eigenvalues --- 0.32376 0.33242 0.34394 0.34825 0.35006 Eigenvalues --- 0.35049 0.35216 0.35261 0.35364 0.35419 Eigenvalues --- 0.35436 0.35507 0.35658 0.35685 0.35771 Eigenvalues --- 0.35988 0.36033 0.36455 0.40414 0.40602 Eigenvalues --- 0.42195 0.42562 0.43910 0.45822 0.46551 Eigenvalues --- 0.46651 0.47835 0.48648 0.48816 0.49954 Eigenvalues --- 0.50677 0.51100 0.52141 0.52890 0.53654 Eigenvalues --- 0.54875 0.56738 0.57695 0.58396 0.63726 Eigenvalues --- 0.66136 0.67155 1.28309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.05840016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18002361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53045 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.948122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728659 5.240378 7.314402 2 9 0 -1.080652 8.017113 3.887077 3 9 0 3.943603 9.708286 4.068776 4 8 0 3.113795 5.632454 4.849636 5 1 0 3.281576 5.418365 3.910199 6 7 0 5.204527 7.488147 0.927148 7 7 0 4.347977 6.049880 2.433563 8 7 0 4.956669 7.084285 3.061638 9 7 0 2.067652 7.504422 8.474062 10 7 0 -0.542263 9.411734 15.372957 11 6 0 4.520737 6.341038 1.156766 12 6 0 5.456304 7.929030 2.149062 13 6 0 4.961088 7.153281 4.512933 14 6 0 3.563061 6.915939 5.054260 15 6 0 2.450676 8.030455 4.956284 16 6 0 1.092898 7.559631 4.618238 17 6 0 0.153864 8.435550 4.211413 18 6 0 0.396606 9.854063 4.352667 19 6 0 1.686374 10.264970 4.332948 20 6 0 2.694080 9.394441 4.473620 21 6 0 3.120428 7.537259 6.307376 22 6 0 2.339133 6.871195 7.369669 23 6 0 1.068085 5.464909 8.880168 24 6 0 1.346621 6.719934 9.346404 25 6 0 0.942624 7.281765 10.650058 26 6 0 0.409645 6.470473 11.659752 27 6 0 0.024012 7.013118 12.874826 28 6 0 0.173756 8.386765 13.098832 29 6 0 0.711754 9.207174 12.101241 30 6 0 1.091775 8.653225 10.888895 31 6 0 -0.222135 8.953576 14.356531 32 1 0 4.140515 5.702675 0.372644 33 1 0 5.982728 8.833388 2.414476 34 1 0 0.856270 6.508228 4.715151 35 1 0 -0.442578 10.492132 4.624932 36 1 0 3.766618 8.309348 6.712129 37 1 0 0.510259 4.672833 9.357722 38 1 0 0.302004 5.402382 11.507423 39 1 0 -0.386355 6.377725 13.651198 40 1 0 0.828389 10.270511 12.276923 41 1 0 1.508768 9.282370 10.111819 42 1 0 5.361597 8.118911 4.807332 43 1 0 5.603857 6.362638 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949980 5.304358 0.000000 4 O 2.854365 4.920010 4.232106 0.000000 5 H 3.745908 5.077701 4.343598 0.978021 0.000000 6 N 7.611252 6.967385 4.048306 4.816708 4.108569 7 N 5.598100 5.954219 4.027577 2.744970 1.927817 8 N 5.648543 6.164475 2.987643 2.949734 2.510235 9 N 2.566247 5.587048 5.270935 4.211312 5.162760 10 N 9.354015 11.582758 12.165338 11.763928 12.726490 11 C 6.850083 6.452858 4.489014 4.014831 3.157252 12 C 6.914111 6.764632 3.023131 4.249083 3.759586 13 C 4.685726 6.135187 2.785785 2.416355 2.488771 14 C 3.358687 4.913142 2.985497 1.375152 1.905475 15 C 3.723783 3.689669 2.414874 2.490283 2.933888 16 C 3.612815 2.338419 3.611806 2.802068 3.142714 17 C 4.724155 1.343247 4.000290 4.126241 4.356227 18 C 5.642015 2.402800 3.561324 5.045005 5.309825 19 C 5.842721 3.592783 2.339822 4.874905 5.119859 20 C 5.124288 4.060747 1.350446 3.803958 4.058544 21 C 2.868237 4.872081 3.225260 2.398610 3.203457 22 C 1.742210 5.013632 4.638890 2.912928 3.868701 23 C 1.714175 6.005146 7.030245 4.523073 5.440800 24 C 2.542454 6.113802 6.597569 4.952418 5.915273 25 C 3.988949 7.097344 7.629361 6.409299 7.373510 26 C 4.704784 8.063966 8.977483 7.375119 8.331295 27 C 6.080028 9.110868 10.008678 8.709573 9.670547 28 C 6.765878 9.304118 9.874212 9.180376 10.144009 29 C 6.299476 8.491258 8.672742 8.434109 9.383615 30 C 4.982985 7.358636 7.467268 7.048849 7.997608 31 C 8.196647 10.546254 11.124786 10.608456 11.571497 32 H 7.363340 6.705851 5.453906 4.593751 3.651425 33 H 7.417284 7.261280 2.767704 4.940319 4.603888 34 H 3.020698 2.591159 4.493305 2.425178 2.778103 35 H 6.287165 2.660317 4.490246 6.026172 6.334293 36 H 3.732906 5.618037 2.995941 3.325780 4.055102 37 H 2.445764 6.606297 8.069485 5.293592 6.157233 38 H 4.432044 8.174242 9.334641 7.230853 8.160632 39 H 6.776564 9.925104 11.030139 9.501261 10.452805 40 H 7.123155 8.894479 8.797405 9.049820 9.978152 41 H 4.920528 6.859547 6.529027 6.602164 7.518874 42 H 5.269686 6.508441 2.254392 3.352144 3.524810 43 H 4.697673 6.961459 3.828034 2.595566 2.698137 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172893 6.618400 6.149575 0.000000 10 N 15.665478 14.235324 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400105 12 C 1.323195 2.200122 1.340159 7.188107 14.596322 13 C 3.609606 2.432525 1.452940 4.917909 12.382553 14 C 4.478269 2.869531 2.437422 3.778572 11.382363 15 C 4.910370 3.726467 3.280994 3.577455 10.925781 16 C 5.525826 4.200916 4.192575 3.977509 11.034855 17 C 6.098620 5.142252 5.120042 4.764426 11.225756 18 C 6.359862 5.811033 5.489316 5.029822 11.069053 19 C 5.629176 5.334677 4.735801 4.991475 11.294983 20 C 4.744868 4.252446 3.528431 4.468571 11.369686 21 C 5.769986 4.327309 3.756565 2.409138 9.955587 22 C 7.077938 5.392139 5.045397 1.301677 8.877465 23 C 9.189896 7.256625 7.183227 2.307308 7.767043 24 C 9.292872 7.566009 7.256961 1.377057 6.865349 25 C 10.617976 8.979130 8.586948 2.459720 5.389567 26 C 11.798956 10.040415 9.745755 3.737199 4.831670 27 C 13.031132 11.342155 10.983388 4.876942 3.509229 28 C 13.200988 11.689018 11.194551 5.074827 2.595166 29 C 12.165543 10.800678 10.209818 4.230159 3.509776 30 C 10.840136 9.427242 8.869325 2.846664 4.832415 31 C 14.558313 13.094829 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146050 33 H 2.151142 3.228109 2.128609 7.335704 14.520063 34 H 5.849492 4.196159 4.458611 4.072991 11.134409 35 H 7.388324 6.890945 6.573369 5.481192 10.802649 36 H 6.017305 4.873326 4.030270 2.576587 9.736101 37 H 10.051703 8.035442 8.076282 3.350258 7.729686 38 H 11.845986 9.956109 9.789074 4.091132 5.632943 39 H 13.942470 12.180177 11.882167 5.839035 3.491987 40 H 12.478363 11.273552 10.588494 4.863000 3.493080 41 H 10.061613 8.801461 8.150131 2.481068 5.648278 42 H 3.934256 3.308036 2.069267 4.967150 12.172074 43 H 4.155985 2.792336 2.085213 5.150370 12.513605 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612603 1.517843 0.000000 15 C 4.644956 4.113950 2.695953 1.577703 0.000000 16 C 5.021637 5.027186 3.890901 2.589625 1.476317 17 C 5.726030 5.711893 4.984428 3.826516 2.448321 18 C 6.289958 5.844841 5.306072 4.376213 2.812312 19 C 5.789558 4.943515 4.520924 3.906181 2.442491 20 C 4.864305 3.896265 3.188051 2.689841 1.467198 21 C 5.469972 4.785539 2.599134 1.467059 1.586587 22 C 6.606106 6.171751 3.887823 2.619374 2.679693 23 C 8.505254 8.404532 6.089238 4.792490 4.887786 24 C 8.791402 8.375747 6.051001 4.834617 4.712702 25 C 10.188742 9.646720 7.336816 6.189788 5.937493 26 C 11.279652 10.865053 8.500523 7.333143 7.178846 27 C 12.569215 12.057807 9.711623 8.584611 8.344278 28 C 12.872225 12.166031 9.907457 8.852449 8.462412 29 C 11.937530 11.099112 8.936316 7.939751 7.447075 30 C 10.574418 9.795828 7.607517 6.570264 6.118033 31 C 14.267235 13.502469 11.269574 10.247532 9.816349 32 H 1.080243 3.137455 4.463137 4.870626 5.411458 33 H 3.151358 1.079550 2.875765 4.062002 4.425029 34 H 5.110614 5.455621 4.160110 2.758249 2.217532 35 H 7.341270 6.891751 6.352958 5.386893 3.813209 36 H 5.941801 4.880703 2.756758 2.175213 2.211894 37 H 9.280222 9.329039 7.030967 5.733315 5.866132 38 H 11.216724 10.978601 8.584615 7.387060 7.378413 39 H 13.423551 12.993935 10.616239 9.476017 9.294180 40 H 12.358482 11.378651 9.331445 8.420121 7.825690 41 H 9.895270 8.989998 6.913687 5.949707 5.388323 42 H 4.146627 2.666726 1.086057 2.177809 2.916072 43 H 3.904386 3.175887 1.092807 2.119535 3.567424 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784324 2.389589 1.353785 0.000000 20 C 2.439514 2.727805 2.346117 1.339059 0.000000 21 C 2.639046 3.741722 4.075251 3.659957 2.644534 22 C 3.097970 4.146949 4.666178 4.600596 3.857443 23 C 4.748950 5.608723 6.341437 6.640789 6.123949 24 C 4.808848 5.543838 5.971826 6.149590 5.719499 25 C 6.040087 6.588589 6.824368 7.025565 6.758653 26 C 7.157934 7.707444 8.052474 8.349269 8.087566 27 C 8.343407 8.780370 8.990940 9.289869 9.131278 28 C 8.570265 8.887575 8.871191 9.091556 9.042220 29 C 7.671702 7.947077 7.781914 7.900329 7.883229 30 C 6.365303 6.746541 6.681882 6.777293 6.653761 31 C 9.925056 10.165291 10.063350 10.287584 10.313613 32 H 5.546290 6.172369 6.862321 6.520840 5.704325 33 H 5.512663 6.112520 6.000259 4.918192 3.920467 34 H 1.082050 2.112272 3.396659 3.866298 3.430176 35 H 3.310180 2.180888 1.088803 2.160855 3.326626 36 H 3.477820 4.395622 4.394335 3.716500 2.709001 37 H 5.579945 6.385104 7.204765 7.609442 7.135623 38 H 7.262239 7.902773 8.427156 8.776921 8.434036 39 H 9.229272 9.676570 9.957943 10.307117 10.139901 40 H 8.128609 8.299067 7.946931 7.990176 8.070926 41 H 5.772366 6.112909 5.893350 5.864503 5.762535 42 H 4.309332 5.251272 5.279073 4.282274 2.975565 43 H 4.676048 5.872342 6.293944 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229605 32 H 6.295024 7.319070 9.048444 9.453520 10.878662 33 H 5.002737 6.455999 8.792357 8.603011 9.779315 34 H 2.953048 3.062204 4.298924 4.661949 5.985728 35 H 4.925129 5.327540 6.757374 6.302619 6.966160 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288219 4.840280 2.737382 2.738096 2.162764 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954107 6.157827 5.889754 4.632829 3.404753 41 H 4.485158 3.744684 4.035365 2.679222 2.147706 42 H 2.758857 4.154234 6.485828 6.219352 7.373302 43 H 3.083154 4.120391 6.095775 6.160560 7.452843 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227525 13.597624 12.712117 11.339845 33 H 11.050690 12.175327 12.169597 11.034324 9.786197 34 H 6.959050 8.217534 8.618633 7.865082 6.539998 35 H 8.147926 8.965600 8.753251 7.673252 6.706194 36 H 6.255374 7.325718 7.328344 6.259458 4.971761 37 H 2.922495 4.252457 5.282275 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736377 9.784396 8.718169 7.449985 43 H 8.519371 9.748361 10.033709 9.152539 7.834449 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458360 4.167036 0.000000 34 H 10.004943 5.503867 6.081122 0.000000 35 H 9.854936 7.875633 6.994434 4.191257 0.000000 36 H 8.646506 6.864664 4.863700 3.962584 5.180566 37 H 6.621877 9.745305 9.770711 5.004185 7.561180 38 H 4.582916 11.781666 11.257180 6.903989 8.592360 39 H 2.675719 14.045221 13.147601 9.022975 9.919928 40 H 2.676320 13.173730 11.220534 8.446060 7.759989 41 H 4.595836 10.704758 8.914426 6.102921 5.947874 42 H 11.093328 5.195739 2.573333 4.785475 6.273268 43 H 11.398805 4.810925 3.530588 4.753726 7.327492 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591574 2.279655 0.000000 39 H 8.314387 4.705795 2.453753 0.000000 40 H 6.591380 6.321150 4.956601 4.303257 0.000000 41 H 4.195539 4.776350 4.296313 4.955367 2.475281 42 H 2.491681 7.491127 8.824411 10.690399 8.998563 43 H 3.228089 6.971482 8.519750 10.598540 9.611443 41 42 43 41 H 0.000000 42 H 6.658491 0.000000 43 H 7.237120 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205148944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863655307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000027 -0.000023 0.000015 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1766 1273. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001281 -0.000000323 -0.000000164 2 9 -0.000000202 -0.000001623 0.000000018 3 9 -0.000001203 0.000001104 0.000000172 4 8 0.000001078 0.000000689 -0.000000223 5 1 0.000001227 0.000000793 -0.000000036 6 7 0.000000040 0.000002115 -0.000000020 7 7 0.000000924 0.000001311 -0.000000054 8 7 0.000000347 0.000001721 -0.000000022 9 7 0.000000032 -0.000000072 0.000000017 10 7 -0.000000972 -0.000001891 0.000000201 11 6 0.000000614 0.000001656 0.000000022 12 6 -0.000000418 0.000002161 -0.000000170 13 6 0.000000259 0.000001749 -0.000000217 14 6 0.000000334 0.000000585 0.000000039 15 6 -0.000000300 0.000000579 -0.000000236 16 6 0.000000048 -0.000000505 0.000000134 17 6 -0.000000687 -0.000001002 0.000000145 18 6 -0.000001398 -0.000001009 0.000000087 19 6 -0.000001250 0.000000150 0.000000081 20 6 -0.000001083 0.000000156 0.000000246 21 6 0.000000200 0.000000571 -0.000000006 22 6 0.000000275 0.000000023 0.000000005 23 6 0.000001223 -0.000000748 -0.000000162 24 6 0.000000527 -0.000000538 -0.000000032 25 6 0.000000160 -0.000000874 -0.000000036 26 6 0.000000649 -0.000001258 -0.000000034 27 6 0.000000340 -0.000001482 0.000000061 28 6 -0.000000408 -0.000001393 0.000000082 29 6 -0.000000868 -0.000001063 0.000000114 30 6 -0.000000556 -0.000000772 0.000000088 31 6 -0.000000614 -0.000001870 -0.000000076 32 1 0.000001011 0.000001431 -0.000000090 33 1 -0.000000740 0.000002362 0.000000055 34 1 0.000000595 -0.000000581 -0.000000035 35 1 -0.000001683 -0.000001318 0.000000099 36 1 -0.000000422 0.000000886 0.000000024 37 1 0.000001680 -0.000001022 -0.000000143 38 1 0.000001274 -0.000001253 -0.000000084 39 1 0.000000753 -0.000001759 -0.000000056 40 1 -0.000001441 -0.000001051 0.000000153 41 1 -0.000000917 -0.000000546 0.000000100 42 1 -0.000000321 0.000001884 0.000000005 43 1 0.000000611 0.000002026 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000885 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 0.000000068 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 86 DE= -1.82D-11 DEPred=-1.95D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00159 0.00291 0.00960 0.01046 Eigenvalues --- 0.01197 0.01458 0.01577 0.01591 0.01794 Eigenvalues --- 0.01856 0.01876 0.01978 0.02052 0.02080 Eigenvalues --- 0.02103 0.02149 0.02158 0.02178 0.02201 Eigenvalues --- 0.02205 0.02213 0.02235 0.02275 0.02360 Eigenvalues --- 0.02454 0.02510 0.02592 0.02606 0.02790 Eigenvalues --- 0.02819 0.03605 0.04833 0.05274 0.05625 Eigenvalues --- 0.05862 0.06155 0.06643 0.07258 0.07719 Eigenvalues --- 0.08294 0.08843 0.09269 0.09911 0.12328 Eigenvalues --- 0.13001 0.14449 0.15716 0.15892 0.15964 Eigenvalues --- 0.16000 0.16007 0.16018 0.16055 0.16100 Eigenvalues --- 0.16695 0.17705 0.18187 0.19967 0.21253 Eigenvalues --- 0.22000 0.22354 0.22826 0.22958 0.23889 Eigenvalues --- 0.24120 0.24280 0.24517 0.24816 0.25001 Eigenvalues --- 0.25019 0.25354 0.25982 0.27029 0.27943 Eigenvalues --- 0.28379 0.29863 0.30647 0.30984 0.31919 Eigenvalues --- 0.32384 0.33244 0.34395 0.34834 0.35003 Eigenvalues --- 0.35060 0.35221 0.35261 0.35366 0.35419 Eigenvalues --- 0.35438 0.35504 0.35672 0.35687 0.35771 Eigenvalues --- 0.35988 0.36034 0.36484 0.40427 0.40786 Eigenvalues --- 0.42227 0.42563 0.43878 0.45823 0.46517 Eigenvalues --- 0.46658 0.47843 0.48696 0.48809 0.49962 Eigenvalues --- 0.50644 0.51091 0.52260 0.52933 0.53672 Eigenvalues --- 0.54884 0.56747 0.57702 0.58388 0.63692 Eigenvalues --- 0.66444 0.67186 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.34299059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41271 0.58729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00001 2.98143 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53045 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.740175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728655 5.240378 7.314402 2 9 0 -1.080641 8.017121 3.887058 3 9 0 3.943619 9.708288 4.068805 4 8 0 3.113792 5.632455 4.849636 5 1 0 3.281581 5.418362 3.910201 6 7 0 5.204501 7.488153 0.927148 7 7 0 4.347989 6.049866 2.433567 8 7 0 4.956667 7.084281 3.061640 9 7 0 2.067650 7.504422 8.474063 10 7 0 -0.542259 9.411730 15.372961 11 6 0 4.520734 6.341031 1.156770 12 6 0 5.456278 7.929038 2.149061 13 6 0 4.961089 7.153276 4.512934 14 6 0 3.563061 6.915937 5.054263 15 6 0 2.450678 8.030459 4.956287 16 6 0 1.092902 7.559638 4.618238 17 6 0 0.153874 8.435557 4.211401 18 6 0 0.396618 9.854069 4.352646 19 6 0 1.686387 10.264977 4.332940 20 6 0 2.694088 9.394444 4.473627 21 6 0 3.120429 7.537257 6.307379 22 6 0 2.339131 6.871194 7.369671 23 6 0 1.068081 5.464910 8.880168 24 6 0 1.346618 6.719934 9.346405 25 6 0 0.942622 7.281764 10.650059 26 6 0 0.409655 6.470470 11.659757 27 6 0 0.024024 7.013114 12.874832 28 6 0 0.173757 8.386763 13.098835 29 6 0 0.711743 9.207174 12.101239 30 6 0 1.091762 8.653226 10.888892 31 6 0 -0.222132 8.953573 14.356534 32 1 0 4.140519 5.702661 0.372649 33 1 0 5.982687 8.833405 2.414474 34 1 0 0.856270 6.508236 4.715156 35 1 0 -0.442569 10.492142 4.624895 36 1 0 3.766622 8.309343 6.712133 37 1 0 0.510253 4.672834 9.357722 38 1 0 0.302024 5.402377 11.507432 39 1 0 -0.386334 6.377719 13.651207 40 1 0 0.828369 10.270512 12.276919 41 1 0 1.508747 9.282373 10.111813 42 1 0 5.361601 8.118905 4.807335 43 1 0 5.603856 6.362630 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229641 0.000000 3 F 5.949975 5.304363 0.000000 4 O 2.854366 4.920005 4.232107 0.000000 5 H 3.745910 5.077702 4.343606 0.978021 0.000000 6 N 7.611243 6.967344 4.048312 4.816699 4.108560 7 N 5.598101 5.954222 4.027601 2.744971 1.927816 8 N 5.648542 6.164462 2.987651 2.949731 2.510230 9 N 2.566248 5.587058 5.270920 4.211312 5.162762 10 N 9.354015 11.582779 12.165320 11.763928 12.726492 11 C 6.850079 6.452841 4.489035 4.014826 3.157246 12 C 6.914103 6.764592 3.023125 4.249075 3.759577 13 C 4.685727 6.135181 2.785782 2.416355 2.488767 14 C 3.358686 4.913140 2.985495 1.375151 1.905476 15 C 3.723785 3.689668 2.414873 2.490284 2.933896 16 C 3.612818 2.338419 3.611809 2.802066 3.142721 17 C 4.724164 1.343247 4.000293 4.126238 4.356230 18 C 5.642027 2.402799 3.561325 5.045003 5.309827 19 C 5.842731 3.592786 2.339821 4.874907 5.119866 20 C 5.124289 4.060746 1.350447 3.803958 4.058550 21 C 2.868237 4.872085 3.225249 2.398609 3.203458 22 C 1.742210 5.013640 4.638880 2.912928 3.868703 23 C 1.714175 6.005160 7.030235 4.523074 5.440801 24 C 2.542454 6.113816 6.597555 4.952418 5.915275 25 C 3.988949 7.097361 7.629346 6.409299 7.373512 26 C 4.704784 8.063992 8.977468 7.375119 8.331296 27 C 6.080028 9.110895 10.008662 8.709573 9.670549 28 C 6.765878 9.304138 9.874195 9.180376 10.144011 29 C 6.299476 8.491269 8.672724 8.434110 9.383617 30 C 4.982985 7.358644 7.467251 7.048849 7.997610 31 C 8.196646 10.546275 11.124768 10.608456 11.571499 32 H 7.363337 6.705841 5.453933 4.593746 3.651421 33 H 7.417273 7.261227 2.767676 4.940309 4.603878 34 H 3.020696 2.591159 4.493309 2.425177 2.778113 35 H 6.287185 2.660314 4.490246 6.026173 6.334297 36 H 3.732906 5.618042 2.995924 3.325780 4.055102 37 H 2.445764 6.606313 8.069476 5.293593 6.157235 38 H 4.432044 8.174274 9.334627 7.230852 8.160632 39 H 6.776564 9.925136 11.030124 9.501261 10.452806 40 H 7.123155 8.894485 8.797387 9.049821 9.978154 41 H 4.920528 6.859546 6.529009 6.602165 7.518877 42 H 5.269687 6.508437 2.254383 3.352144 3.524807 43 H 4.697674 6.961454 3.828029 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618405 6.149574 0.000000 10 N 15.665469 14.235329 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188098 14.596313 13 C 3.609606 2.432524 1.452940 4.917910 12.382554 14 C 4.478263 2.869537 2.437421 3.778571 11.382362 15 C 4.910356 3.726480 3.280993 3.577454 10.925780 16 C 5.525803 4.200928 4.192570 3.977509 11.034857 17 C 6.098584 5.142258 5.120031 4.764436 11.225772 18 C 6.359822 5.811038 5.489305 5.029838 11.069078 19 C 5.629147 5.334689 4.735795 4.991486 11.294997 20 C 4.744853 4.252462 3.528430 4.468569 11.369685 21 C 5.769978 4.327314 3.756564 2.409138 9.955588 22 C 7.077929 5.392144 5.045397 1.301677 8.877465 23 C 9.189887 7.256627 7.183226 2.307308 7.767042 24 C 9.292863 7.566013 7.256960 1.377057 6.865348 25 C 10.617966 8.979134 8.586947 2.459720 5.389567 26 C 11.798946 10.040417 9.745753 3.737198 4.831670 27 C 13.031123 11.342158 10.983386 4.876941 3.509229 28 C 13.200979 11.689022 11.194550 5.074827 2.595166 29 C 12.165534 10.800684 10.209819 4.230160 3.509776 30 C 10.840127 9.427249 8.869326 2.846666 4.832415 31 C 14.558304 13.094834 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146051 33 H 2.151142 3.228109 2.128609 7.335689 14.520047 34 H 5.849475 4.196172 4.458609 4.072986 11.134405 35 H 7.388280 6.890949 6.573357 5.481220 10.802692 36 H 6.017300 4.873330 4.030270 2.576588 9.736101 37 H 10.051694 8.035444 8.076281 3.350258 7.729685 38 H 11.845976 9.956108 9.789070 4.091130 5.632943 39 H 13.942460 12.180179 11.882164 5.839034 3.491987 40 H 12.478355 11.273560 10.588497 4.863001 3.493080 41 H 10.061605 8.801469 8.150135 2.481070 5.648277 42 H 3.934257 3.308036 2.069268 4.967152 12.172075 43 H 4.155989 2.792326 2.085213 5.150373 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612595 1.517844 0.000000 15 C 4.644958 4.113932 2.695955 1.577705 0.000000 16 C 5.021633 5.027161 3.890899 2.589625 1.476316 17 C 5.726018 5.711856 4.984424 3.826516 2.448320 18 C 6.289944 5.844800 5.306069 4.376214 2.812313 19 C 5.789554 4.943482 4.520924 3.906185 2.442494 20 C 4.864310 3.896243 3.188051 2.689843 1.467197 21 C 5.469971 4.785529 2.599134 1.467058 1.586588 22 C 6.606104 6.171742 3.887824 2.619374 2.679693 23 C 8.505251 8.404523 6.089239 4.792489 4.887787 24 C 8.791399 8.375738 6.051002 4.834616 4.712701 25 C 10.188740 9.646710 7.336817 6.189787 5.937492 26 C 11.279648 10.865043 8.500521 7.333141 7.178847 27 C 12.569212 12.057797 9.711622 8.584610 8.344279 28 C 12.872224 12.166021 9.907458 8.852448 8.462411 29 C 11.937530 11.099103 8.936320 7.939752 7.447073 30 C 10.574417 9.795820 7.607521 6.570265 6.118030 31 C 14.267233 13.502459 11.269575 10.247531 9.816349 32 H 1.080243 3.137454 4.463136 4.870627 5.411464 33 H 3.151358 1.079550 2.875766 4.061990 4.425000 34 H 5.110613 5.455602 4.160110 2.758248 2.217531 35 H 7.341253 6.891709 6.352958 5.386898 3.813212 36 H 5.941801 4.880696 2.756758 2.175212 2.211894 37 H 9.280218 9.329031 7.030967 5.733315 5.866133 38 H 11.216719 10.978590 8.584610 7.387057 7.378416 39 H 13.423548 12.993924 10.616235 9.476014 9.294182 40 H 12.358483 11.378644 9.331451 8.420123 7.825686 41 H 9.895270 8.989991 6.913694 5.949709 5.388318 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904382 3.175895 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741727 4.075260 3.659965 2.644534 22 C 3.097971 4.146957 4.666191 4.600606 3.857442 23 C 4.748953 5.608735 6.341454 6.640801 6.123949 24 C 4.808850 5.543850 5.971845 6.149602 5.719497 25 C 6.040089 6.588603 6.824389 7.025578 6.758652 26 C 7.157940 7.707464 8.052502 8.349286 8.087567 27 C 8.343413 8.780390 8.990968 9.289887 9.131278 28 C 8.570268 8.887590 8.871216 9.091570 9.042218 29 C 7.671699 7.947085 7.781933 7.900339 7.883225 30 C 6.365300 6.746548 6.681898 6.777303 6.653757 31 C 9.925059 10.165307 10.063376 10.287598 10.313611 32 H 5.546292 6.172363 6.862314 6.520843 5.704335 33 H 5.512627 6.112470 6.000203 4.918140 3.920428 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395627 4.394346 3.716509 2.709000 37 H 5.579948 6.385117 7.204783 7.609454 7.135624 38 H 7.262249 7.902797 8.427186 8.776940 8.434037 39 H 9.229280 9.676594 9.957975 10.307137 10.139903 40 H 8.128605 8.299071 7.946945 7.990183 8.070921 41 H 5.772358 6.112908 5.893358 5.864507 5.762529 42 H 4.309331 5.251270 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319069 9.048441 9.453518 10.878661 33 H 5.002722 6.455986 8.792344 8.602997 9.779300 34 H 2.953045 3.062199 4.298921 4.661944 5.985723 35 H 4.925145 5.327561 6.757402 6.302650 6.966196 36 H 1.085130 2.130342 4.480324 3.914336 4.953601 37 H 4.931788 3.482804 1.080099 2.211392 2.943399 38 H 6.288217 4.840278 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219354 7.373304 43 H 3.083155 4.120393 6.095777 6.160563 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597625 12.712118 11.339846 33 H 11.050675 12.175312 12.169582 11.034309 9.786183 34 H 6.959050 8.217533 8.618628 7.865074 6.539989 35 H 8.147970 8.965646 8.753292 7.673285 6.706224 36 H 6.255371 7.325716 7.328345 6.259461 4.971765 37 H 2.922496 4.252458 5.282275 5.303559 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613640 9.736376 9.784398 8.718174 7.449990 43 H 8.519369 9.748359 10.033711 9.152546 7.834457 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458344 4.167036 0.000000 34 H 10.004939 5.503872 6.081094 0.000000 35 H 9.854978 7.875622 6.994375 4.191257 0.000000 36 H 8.646506 6.864666 4.863688 3.962581 5.180584 37 H 6.621876 9.745301 9.770700 5.004183 7.561208 38 H 4.582916 11.781663 11.257165 6.903993 8.592406 39 H 2.675719 14.045220 13.147585 9.022977 9.919978 40 H 2.676320 13.173733 11.220521 8.446050 7.760017 41 H 4.595836 10.704759 8.914412 6.102907 5.947894 42 H 11.093329 5.195740 2.573333 4.785474 6.273271 43 H 11.398807 4.810918 3.530602 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591569 2.279659 0.000000 39 H 8.314383 4.705797 2.453753 0.000000 40 H 6.591385 6.321148 4.956601 4.303257 0.000000 41 H 4.195547 4.776348 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824406 10.690396 8.998571 43 H 3.228090 6.971483 8.519743 10.598535 9.611453 41 42 43 41 H 0.000000 42 H 6.658501 0.000000 43 H 7.237132 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259069 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205400905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863907251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000016 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2310. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2250 2159. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000000265 -0.000000119 2 9 -0.000000249 -0.000001650 0.000000053 3 9 -0.000001042 0.000001163 0.000000015 4 8 0.000001079 0.000000647 -0.000000084 5 1 0.000001182 0.000000779 -0.000000149 6 7 0.000000092 0.000001936 0.000000077 7 7 0.000000613 0.000001439 -0.000000134 8 7 0.000000310 0.000001824 -0.000000039 9 7 0.000000071 -0.000000124 -0.000000041 10 7 -0.000000967 -0.000001914 0.000000210 11 6 0.000000673 0.000001657 -0.000000132 12 6 -0.000000175 0.000002098 -0.000000134 13 6 0.000000127 0.000001658 0.000000045 14 6 0.000000352 0.000000988 -0.000000051 15 6 -0.000000163 0.000000063 0.000000149 16 6 -0.000000069 -0.000000453 -0.000000046 17 6 -0.000000477 -0.000000951 0.000000018 18 6 -0.000001161 -0.000000680 0.000000153 19 6 -0.000001729 -0.000000356 0.000000162 20 6 -0.000001179 0.000000581 0.000000111 21 6 0.000000026 0.000000564 -0.000000061 22 6 0.000000392 0.000000098 -0.000000043 23 6 0.000001192 -0.000000736 -0.000000107 24 6 0.000000503 -0.000000593 -0.000000041 25 6 0.000000203 -0.000000877 -0.000000020 26 6 0.000000602 -0.000001234 0.000000001 27 6 0.000000350 -0.000001357 0.000000010 28 6 -0.000000423 -0.000001373 0.000000179 29 6 -0.000000889 -0.000001170 0.000000239 30 6 -0.000000523 -0.000000765 0.000000097 31 6 -0.000000598 -0.000001873 -0.000000244 32 1 0.000000983 0.000001452 -0.000000098 33 1 -0.000000701 0.000002319 0.000000041 34 1 0.000000585 -0.000000631 -0.000000062 35 1 -0.000001592 -0.000001380 0.000000224 36 1 -0.000000404 0.000000898 0.000000025 37 1 0.000001653 -0.000001053 -0.000000134 38 1 0.000001225 -0.000001283 -0.000000119 39 1 0.000000708 -0.000001766 -0.000000083 40 1 -0.000001407 -0.000001054 0.000000148 41 1 -0.000000876 -0.000000541 0.000000093 42 1 -0.000000299 0.000001901 -0.000000006 43 1 0.000000684 0.000002016 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000068 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 87 DE= 1.86D-11 DEPred=-2.74D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00235 0.00263 0.00944 0.01052 Eigenvalues --- 0.01207 0.01463 0.01575 0.01597 0.01793 Eigenvalues --- 0.01860 0.01876 0.01985 0.02057 0.02087 Eigenvalues --- 0.02104 0.02150 0.02158 0.02182 0.02201 Eigenvalues --- 0.02211 0.02214 0.02234 0.02277 0.02362 Eigenvalues --- 0.02453 0.02511 0.02601 0.02604 0.02786 Eigenvalues --- 0.02841 0.03622 0.04925 0.05229 0.05702 Eigenvalues --- 0.05957 0.06259 0.06726 0.07323 0.07699 Eigenvalues --- 0.08300 0.08938 0.09346 0.09959 0.12358 Eigenvalues --- 0.13054 0.14662 0.15739 0.15893 0.15965 Eigenvalues --- 0.16001 0.16008 0.16022 0.16056 0.16107 Eigenvalues --- 0.16699 0.17693 0.18209 0.19993 0.21259 Eigenvalues --- 0.22005 0.22299 0.22832 0.22975 0.23891 Eigenvalues --- 0.24140 0.24284 0.24555 0.24880 0.25007 Eigenvalues --- 0.25025 0.25451 0.25992 0.27214 0.28060 Eigenvalues --- 0.28577 0.30012 0.30771 0.31207 0.32037 Eigenvalues --- 0.32380 0.33252 0.34410 0.34842 0.35014 Eigenvalues --- 0.35058 0.35220 0.35264 0.35367 0.35422 Eigenvalues --- 0.35445 0.35515 0.35692 0.35708 0.35772 Eigenvalues --- 0.35988 0.36036 0.36563 0.40237 0.40732 Eigenvalues --- 0.42258 0.42568 0.44062 0.45824 0.46583 Eigenvalues --- 0.46668 0.47844 0.48720 0.48901 0.49993 Eigenvalues --- 0.50805 0.51198 0.52321 0.53016 0.53694 Eigenvalues --- 0.55208 0.56760 0.57799 0.58506 0.63719 Eigenvalues --- 0.66284 0.67788 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.23665113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25450 0.74550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00001 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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0.02182 D91 0.00900 0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.588273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728629 5.240390 7.314394 2 9 0 -1.080640 8.017087 3.887008 3 9 0 3.943605 9.708296 4.068810 4 8 0 3.113799 5.632459 4.849644 5 1 0 3.281597 5.418361 3.910212 6 7 0 5.204509 7.488157 0.927160 7 7 0 4.348012 6.049864 2.433581 8 7 0 4.956674 7.084290 3.061653 9 7 0 2.067639 7.504427 8.474064 10 7 0 -0.542209 9.411719 15.372988 11 6 0 4.520756 6.341027 1.156784 12 6 0 5.456276 7.929050 2.149072 13 6 0 4.961087 7.153291 4.512946 14 6 0 3.563058 6.915944 5.054268 15 6 0 2.450666 8.030457 4.956277 16 6 0 1.092897 7.559624 4.618216 17 6 0 0.153867 8.435534 4.211363 18 6 0 0.396599 9.854049 4.352602 19 6 0 1.686365 10.264968 4.332910 20 6 0 2.694071 9.394443 4.473614 21 6 0 3.120411 7.537267 6.307376 22 6 0 2.339113 6.871203 7.369668 23 6 0 1.068060 5.464919 8.880163 24 6 0 1.346606 6.719940 9.346404 25 6 0 0.942620 7.281766 10.650064 26 6 0 0.409618 6.470477 11.659747 27 6 0 0.024000 7.013117 12.874828 28 6 0 0.173780 8.386758 13.098851 29 6 0 0.711800 9.207164 12.101270 30 6 0 1.091807 8.653220 10.888917 31 6 0 -0.222094 8.953563 14.356557 32 1 0 4.140551 5.702649 0.372664 33 1 0 5.982673 8.833425 2.414483 34 1 0 0.856272 6.508221 4.715138 35 1 0 -0.442597 10.492116 4.624835 36 1 0 3.766594 8.309361 6.712131 37 1 0 0.510232 4.672843 9.357715 38 1 0 0.301949 5.402390 11.507407 39 1 0 -0.386384 6.377725 13.651192 40 1 0 0.828464 10.270496 12.276965 41 1 0 1.508817 9.282363 10.111849 42 1 0 5.361592 8.118923 4.807346 43 1 0 5.603857 6.362651 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229629 0.000000 3 F 5.949968 5.304364 0.000000 4 O 2.854367 4.920004 4.232107 0.000000 5 H 3.745910 5.077699 4.343610 0.978021 0.000000 6 N 7.611239 6.967322 4.048316 4.816697 4.108558 7 N 5.598102 5.954215 4.027609 2.744971 1.927816 8 N 5.648544 6.164453 2.987655 2.949731 2.510230 9 N 2.566248 5.587089 5.270916 4.211311 5.162762 10 N 9.354016 11.582860 12.165317 11.763927 12.726493 11 C 6.850076 6.452825 4.489042 4.014824 3.157245 12 C 6.914102 6.764573 3.023125 4.249073 3.759575 13 C 4.685733 6.135178 2.785781 2.416355 2.488767 14 C 3.358688 4.913140 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490284 2.933896 16 C 3.612808 2.338419 3.611810 2.802065 3.142719 17 C 4.724153 1.343247 4.000294 4.126237 4.356227 18 C 5.642018 2.402799 3.561325 5.045002 5.309825 19 C 5.842723 3.592787 2.339821 4.874907 5.119866 20 C 5.124282 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872088 3.225243 2.398609 3.203457 22 C 1.742210 5.013649 4.638874 2.912927 3.868702 23 C 1.714175 6.005170 7.030229 4.523074 5.440802 24 C 2.542454 6.113847 6.597551 4.952418 5.915275 25 C 3.988949 7.097408 7.629342 6.409299 7.373513 26 C 4.704784 8.064016 8.977465 7.375119 8.331297 27 C 6.080028 9.110933 10.008659 8.709573 9.670549 28 C 6.765879 9.304208 9.874193 9.180375 10.144012 29 C 6.299477 8.491362 8.672722 8.434109 9.383619 30 C 4.982987 7.358731 7.467248 7.048849 7.997613 31 C 8.196647 10.546352 11.124766 10.608455 11.571501 32 H 7.363333 6.705824 5.453942 4.593745 3.651420 33 H 7.417272 7.261207 2.767669 4.940307 4.603876 34 H 3.020685 2.591159 4.493311 2.425176 2.778111 35 H 6.287176 2.660312 4.490246 6.026173 6.334295 36 H 3.732908 5.618044 2.995914 3.325779 4.055102 37 H 2.445763 6.606321 8.069470 5.293593 6.157235 38 H 4.432044 8.174269 9.334624 7.230853 8.160632 39 H 6.776564 9.925160 11.030121 9.501261 10.452806 40 H 7.123157 8.894600 8.797385 9.049820 9.978157 41 H 4.920530 6.859655 6.529007 6.602164 7.518880 42 H 5.269693 6.508436 2.254380 3.352144 3.524807 43 H 4.697684 6.961452 3.828027 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618405 6.149572 0.000000 10 N 15.665466 14.235328 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188094 14.596304 13 C 3.609606 2.432524 1.452940 4.917905 12.382539 14 C 4.478260 2.869538 2.437421 3.778570 11.382359 15 C 4.910349 3.726481 3.280992 3.577463 10.925798 16 C 5.525790 4.200925 4.192565 3.977528 11.034897 17 C 6.098565 5.142254 5.120024 4.764463 11.225834 18 C 6.359803 5.811034 5.489299 5.029865 11.069143 19 C 5.629134 5.334689 4.735792 4.991504 11.295039 20 C 4.744846 4.252465 3.528430 4.468576 11.369703 21 C 5.769975 4.327315 3.756564 2.409138 9.955585 22 C 7.077926 5.392144 5.045396 1.301677 8.877465 23 C 9.189884 7.256628 7.183226 2.307307 7.767044 24 C 9.292860 7.566013 7.256958 1.377057 6.865349 25 C 10.617964 8.979135 8.586944 2.459720 5.389567 26 C 11.798945 10.040418 9.745754 3.737200 4.831670 27 C 13.031121 11.342159 10.983385 4.876943 3.509229 28 C 13.200977 11.689023 11.194545 5.074826 2.595166 29 C 12.165532 10.800684 10.209811 4.230158 3.509775 30 C 10.840124 9.427249 8.869318 2.846662 4.832414 31 C 14.558302 13.094834 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554300 16.146057 33 H 2.151142 3.228109 2.128609 7.335683 14.520034 34 H 5.849463 4.196169 4.458606 4.073004 11.134443 35 H 7.388260 6.890945 6.573352 5.481253 10.802776 36 H 6.017298 4.873331 4.030271 2.576582 9.736089 37 H 10.051691 8.035444 8.076281 3.350257 7.729689 38 H 11.845976 9.956111 9.789076 4.091135 5.632943 39 H 13.942459 12.180180 11.882165 5.839036 3.491988 40 H 12.478352 11.273559 10.588485 4.862997 3.493079 41 H 10.061602 8.801470 8.150124 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172057 43 H 4.155992 2.792323 2.085213 5.150365 12.513581 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612593 1.517844 0.000000 15 C 4.644954 4.113925 2.695955 1.577706 0.000000 16 C 5.021625 5.027149 3.890898 2.589625 1.476315 17 C 5.726005 5.711839 4.984422 3.826516 2.448320 18 C 6.289933 5.844784 5.306068 4.376215 2.812313 19 C 5.789548 4.943469 4.520923 3.906186 2.442495 20 C 4.864308 3.896236 3.188051 2.689842 1.467196 21 C 5.469969 4.785526 2.599135 1.467058 1.586588 22 C 6.606102 6.171739 3.887825 2.619374 2.679695 23 C 8.505249 8.404521 6.089240 4.792490 4.887787 24 C 8.791399 8.375735 6.050999 4.834616 4.712708 25 C 10.188740 9.646706 7.336811 6.189786 5.937503 26 C 11.279648 10.865042 8.500522 7.333143 7.178853 27 C 12.569212 12.057794 9.711619 8.584610 8.344288 28 C 12.872225 12.166015 9.907447 8.852446 8.462427 29 C 11.937532 11.099093 8.936302 7.939748 7.447094 30 C 10.574420 9.795811 7.607504 6.570261 6.118051 31 C 14.267235 13.502452 11.269562 10.247529 9.816365 32 H 1.080243 3.137454 4.463135 4.870626 5.411461 33 H 3.151358 1.079550 2.875767 4.061986 4.424991 34 H 5.110605 5.455593 4.160109 2.758249 2.217531 35 H 7.341240 6.891692 6.352958 5.386900 3.813213 36 H 5.941800 4.880694 2.756760 2.175212 2.211894 37 H 9.280216 9.329029 7.030969 5.733315 5.866133 38 H 11.216718 10.978594 8.584620 7.387061 7.378416 39 H 13.423547 12.993924 10.616237 9.476016 9.294188 40 H 12.358486 11.378630 9.331427 8.420117 7.825713 41 H 9.895273 8.989978 6.913670 5.949703 5.388346 42 H 4.146628 2.666728 1.086057 2.177809 2.916075 43 H 3.904382 3.175899 1.092807 2.119534 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741729 4.075264 3.659967 2.644532 22 C 3.097977 4.146965 4.666199 4.600610 3.857442 23 C 4.748957 5.608742 6.341461 6.640804 6.123948 24 C 4.808867 5.543874 5.971868 6.149616 5.719502 25 C 6.040114 6.588640 6.824427 7.025602 6.758662 26 C 7.157952 7.707483 8.052522 8.349299 8.087571 27 C 8.343432 8.780420 8.990999 9.289906 9.131286 28 C 8.570303 8.887644 8.871272 9.091606 9.042234 29 C 7.671748 7.947159 7.782009 7.900389 7.883248 30 C 6.365347 6.746617 6.681969 6.777349 6.653778 31 C 9.925097 10.165366 10.063437 10.287638 10.313629 32 H 5.546283 6.172351 6.862303 6.520838 5.704335 33 H 5.512614 6.112452 6.000183 4.918123 3.920417 34 H 1.082050 2.112272 3.396659 3.866303 3.430176 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477821 4.395629 4.394349 3.716509 2.708997 37 H 5.579951 6.385121 7.204787 7.609455 7.135621 38 H 7.262245 7.902794 8.427186 8.776940 8.434036 39 H 9.229291 9.676612 9.957995 10.307149 10.139907 40 H 8.128664 8.299163 7.947041 7.990246 8.070950 41 H 5.772419 6.112998 5.893452 5.864569 5.762558 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872337 6.293942 5.559262 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229604 32 H 6.295023 7.319068 9.048439 9.453519 10.878663 33 H 5.002718 6.455981 8.792341 8.602992 9.779293 34 H 2.953047 3.062205 4.298926 4.661961 5.985748 35 H 4.925151 5.327573 6.757411 6.302680 6.966244 36 H 1.085130 2.130341 4.480323 3.914332 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288223 4.840282 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147707 42 H 2.758859 4.154236 6.485830 6.219350 7.373296 43 H 3.083156 4.120393 6.095778 6.160557 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912500 13.227525 13.597630 12.712126 11.339853 33 H 11.050673 12.175308 12.169571 11.034293 9.786168 34 H 6.959061 8.217551 8.618662 7.865120 6.540034 35 H 8.147997 8.965687 8.753365 7.673384 6.706315 36 H 6.255373 7.325714 7.328335 6.259443 4.971747 37 H 2.922493 4.252457 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736373 9.784384 8.718151 7.449969 43 H 8.519368 9.748353 10.033691 9.152515 7.834428 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458332 4.167036 0.000000 34 H 10.004975 5.503863 6.081083 0.000000 35 H 9.855058 7.875608 6.994355 4.191257 0.000000 36 H 8.646495 6.864665 4.863685 3.962583 5.180590 37 H 6.621880 9.745299 9.770697 5.004186 7.561215 38 H 4.582915 11.781660 11.257170 6.903988 8.592407 39 H 2.675719 14.045219 13.147585 9.022987 9.920005 40 H 2.676319 13.173743 11.220499 8.446106 7.760142 41 H 4.595836 10.704770 8.914392 6.102964 5.948012 42 H 11.093313 5.195740 2.573334 4.785475 6.273274 43 H 11.398784 4.810917 3.530607 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591579 2.279648 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591360 6.321155 4.956601 4.303256 0.000000 41 H 4.195518 4.776355 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824418 10.690398 8.998540 43 H 3.228093 6.971486 8.519757 10.598536 9.611412 41 42 43 41 H 0.000000 42 H 6.658470 0.000000 43 H 7.237092 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199423913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857930411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000009 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2651 2491. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001292 -0.000000217 -0.000000092 2 9 -0.000000302 -0.000001689 0.000000040 3 9 -0.000001361 0.000001111 0.000000148 4 8 0.000001086 0.000000642 -0.000000060 5 1 0.000001201 0.000000792 -0.000000125 6 7 -0.000000052 0.000001965 -0.000000038 7 7 0.000000924 0.000001544 -0.000000206 8 7 0.000000172 0.000001826 -0.000000129 9 7 0.000000049 -0.000000199 -0.000000062 10 7 -0.000000929 -0.000001994 0.000000083 11 6 0.000000534 0.000001410 -0.000000099 12 6 -0.000000144 0.000002128 0.000000320 13 6 0.000000196 0.000001683 -0.000000012 14 6 0.000000239 0.000000830 -0.000000187 15 6 -0.000000232 0.000000371 0.000000161 16 6 -0.000000049 -0.000000459 -0.000000004 17 6 -0.000000383 -0.000001034 0.000000038 18 6 -0.000001216 -0.000000836 0.000000162 19 6 -0.000001550 -0.000000256 0.000000116 20 6 -0.000000892 0.000000606 -0.000000048 21 6 -0.000000011 0.000000512 0.000000061 22 6 0.000000502 0.000000116 -0.000000061 23 6 0.000001268 -0.000000667 -0.000000071 24 6 0.000000422 -0.000000613 -0.000000021 25 6 0.000000233 -0.000000838 0.000000009 26 6 0.000000691 -0.000001183 -0.000000102 27 6 0.000000408 -0.000001388 0.000000005 28 6 -0.000000388 -0.000001518 0.000000041 29 6 -0.000000890 -0.000001111 0.000000155 30 6 -0.000000581 -0.000000919 0.000000024 31 6 -0.000000725 -0.000001634 0.000000151 32 1 0.000000998 0.000001434 -0.000000173 33 1 -0.000000722 0.000002413 0.000000021 34 1 0.000000572 -0.000000636 -0.000000061 35 1 -0.000001637 -0.000001279 0.000000191 36 1 -0.000000356 0.000000908 0.000000018 37 1 0.000001612 -0.000001082 -0.000000128 38 1 0.000001262 -0.000001327 -0.000000108 39 1 0.000000735 -0.000001791 -0.000000035 40 1 -0.000001467 -0.000001011 0.000000141 41 1 -0.000000926 -0.000000512 0.000000064 42 1 -0.000000318 0.000001894 -0.000000016 43 1 0.000000737 0.000002004 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000884 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 0.000000042 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 88 DE= -1.41D-11 DEPred=-1.59D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00202 0.00269 0.00934 0.01037 Eigenvalues --- 0.01177 0.01447 0.01560 0.01586 0.01792 Eigenvalues --- 0.01856 0.01876 0.01960 0.02056 0.02078 Eigenvalues --- 0.02103 0.02148 0.02156 0.02173 0.02200 Eigenvalues --- 0.02201 0.02212 0.02234 0.02276 0.02359 Eigenvalues --- 0.02451 0.02511 0.02591 0.02607 0.02773 Eigenvalues --- 0.02832 0.03569 0.04705 0.05259 0.05676 Eigenvalues --- 0.05863 0.06219 0.06659 0.07240 0.07686 Eigenvalues --- 0.08302 0.08826 0.09203 0.09941 0.12234 Eigenvalues --- 0.12986 0.14431 0.15717 0.15892 0.15965 Eigenvalues --- 0.15999 0.16005 0.16017 0.16057 0.16102 Eigenvalues --- 0.16709 0.17708 0.18198 0.20026 0.21285 Eigenvalues --- 0.21998 0.22318 0.22812 0.22963 0.23889 Eigenvalues --- 0.24076 0.24291 0.24468 0.24862 0.24999 Eigenvalues --- 0.25020 0.25420 0.25979 0.27053 0.28056 Eigenvalues --- 0.28491 0.29738 0.30598 0.31190 0.31940 Eigenvalues --- 0.32382 0.33246 0.34390 0.34831 0.35007 Eigenvalues --- 0.35057 0.35217 0.35270 0.35365 0.35419 Eigenvalues --- 0.35436 0.35507 0.35663 0.35679 0.35769 Eigenvalues --- 0.35988 0.36035 0.36436 0.40469 0.40636 Eigenvalues --- 0.42204 0.42563 0.43980 0.45818 0.46436 Eigenvalues --- 0.46651 0.47839 0.48621 0.48708 0.49952 Eigenvalues --- 0.50522 0.51121 0.52333 0.53021 0.53675 Eigenvalues --- 0.55076 0.56728 0.57689 0.58390 0.63723 Eigenvalues --- 0.66321 0.67452 1.28313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.78663916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77130 0.22870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.266547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728641 5.240385 7.314398 2 9 0 -1.080643 8.017101 3.887030 3 9 0 3.943607 9.708292 4.068800 4 8 0 3.113795 5.632458 4.849640 5 1 0 3.281587 5.418363 3.910207 6 7 0 5.204516 7.488152 0.927156 7 7 0 4.347999 6.049869 2.433574 8 7 0 4.956671 7.084286 3.061648 9 7 0 2.067642 7.504426 8.474063 10 7 0 -0.542228 9.411723 15.372978 11 6 0 4.520749 6.341030 1.156777 12 6 0 5.456286 7.929042 2.149069 13 6 0 4.961087 7.153286 4.512941 14 6 0 3.563058 6.915942 5.054265 15 6 0 2.450670 8.030458 4.956281 16 6 0 1.092897 7.559630 4.618224 17 6 0 0.153868 8.435543 4.211379 18 6 0 0.396604 9.854057 4.352623 19 6 0 1.686372 10.264970 4.332923 20 6 0 2.694076 9.394444 4.473617 21 6 0 3.120417 7.537264 6.307377 22 6 0 2.339119 6.871200 7.369668 23 6 0 1.068070 5.464915 8.880165 24 6 0 1.346610 6.719938 9.346404 25 6 0 0.942620 7.281766 10.650062 26 6 0 0.409634 6.470474 11.659752 27 6 0 0.024011 7.013116 12.874830 28 6 0 0.173771 8.386760 13.098844 29 6 0 0.711776 9.207169 12.101257 30 6 0 1.091787 8.653223 10.888906 31 6 0 -0.222108 8.953567 14.356548 32 1 0 4.140538 5.702657 0.372657 33 1 0 5.982692 8.833410 2.414481 34 1 0 0.856270 6.508227 4.715143 35 1 0 -0.442587 10.492127 4.624867 36 1 0 3.766604 8.309354 6.712131 37 1 0 0.510243 4.672838 9.357718 38 1 0 0.301981 5.402384 11.507417 39 1 0 -0.386362 6.377723 13.651199 40 1 0 0.828424 10.270503 12.276945 41 1 0 1.508786 9.282368 10.111833 42 1 0 5.361594 8.118917 4.807341 43 1 0 5.603855 6.362644 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229635 0.000000 3 F 5.949973 5.304362 0.000000 4 O 2.854366 4.920005 4.232107 0.000000 5 H 3.745909 5.077699 4.343606 0.978021 0.000000 6 N 7.611244 6.967343 4.048313 4.816700 4.108561 7 N 5.598101 5.954216 4.027599 2.744971 1.927816 8 N 5.648543 6.164459 2.987651 2.949732 2.510231 9 N 2.566247 5.587075 5.270922 4.211311 5.162761 10 N 9.354016 11.582826 12.165324 11.763927 12.726492 11 C 6.850079 6.452836 4.489034 4.014827 3.157247 12 C 6.914105 6.764592 3.023127 4.249076 3.759578 13 C 4.685729 6.135180 2.785782 2.416355 2.488768 14 C 3.358687 4.913140 2.985495 1.375151 1.905476 15 C 3.723782 3.689668 2.414873 2.490284 2.933894 16 C 3.612813 2.338419 3.611809 2.802066 3.142718 17 C 4.724158 1.343247 4.000293 4.126237 4.356227 18 C 5.642021 2.402799 3.561325 5.045003 5.309825 19 C 5.842726 3.592785 2.339821 4.874906 5.119864 20 C 5.124286 4.060746 1.350446 3.803958 4.058549 21 C 2.868238 4.872087 3.225249 2.398609 3.203457 22 C 1.742210 5.013645 4.638880 2.912928 3.868702 23 C 1.714175 6.005166 7.030235 4.523074 5.440801 24 C 2.542454 6.113833 6.597557 4.952418 5.915275 25 C 3.988949 7.097388 7.629349 6.409298 7.373512 26 C 4.704784 8.064005 8.977471 7.375119 8.331296 27 C 6.080028 9.110917 10.008665 8.709573 9.670549 28 C 6.765879 9.304178 9.874199 9.180375 10.144011 29 C 6.299477 8.491322 8.672729 8.434109 9.383618 30 C 4.982986 7.358694 7.467255 7.048849 7.997611 31 C 8.196647 10.546320 11.124772 10.608455 11.571499 32 H 7.363336 6.705833 5.453932 4.593747 3.651422 33 H 7.417275 7.261230 2.767681 4.940311 4.603880 34 H 3.020692 2.591159 4.493309 2.425176 2.778109 35 H 6.287177 2.660314 4.490246 6.026173 6.334295 36 H 3.732907 5.618043 2.995923 3.325779 4.055102 37 H 2.445764 6.606319 8.069476 5.293592 6.157235 38 H 4.432044 8.174270 9.334630 7.230852 8.160632 39 H 6.776564 9.925149 11.030127 9.501261 10.452806 40 H 7.123156 8.894551 8.797391 9.049820 9.978155 41 H 4.920529 6.859608 6.529013 6.602164 7.518878 42 H 5.269689 6.508437 2.254383 3.352144 3.524807 43 H 4.697678 6.961453 3.828029 2.595566 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618404 6.149573 0.000000 10 N 15.665470 14.235327 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188099 14.596310 13 C 3.609606 2.432524 1.452940 4.917907 12.382544 14 C 4.478263 2.869536 2.437422 3.778571 11.382360 15 C 4.910358 3.726478 3.280994 3.577459 10.925791 16 C 5.525803 4.200923 4.192569 3.977520 11.034881 17 C 6.098584 5.142253 5.120029 4.764450 11.225808 18 C 6.359823 5.811034 5.489304 5.029851 11.069114 19 C 5.629148 5.334685 4.735795 4.991495 11.295021 20 C 4.744854 4.252460 3.528430 4.468574 11.369698 21 C 5.769979 4.327314 3.756564 2.409138 9.955586 22 C 7.077930 5.392143 5.045397 1.301677 8.877465 23 C 9.189888 7.256627 7.183226 2.307308 7.767044 24 C 9.292865 7.566012 7.256959 1.377057 6.865348 25 C 10.617968 8.979133 8.586945 2.459720 5.389567 26 C 11.798948 10.040417 9.745753 3.737199 4.831670 27 C 13.031125 11.342158 10.983385 4.876942 3.509229 28 C 13.200981 11.689021 11.194547 5.074826 2.595166 29 C 12.165536 10.800683 10.209814 4.230159 3.509776 30 C 10.840129 9.427248 8.869321 2.846663 4.832414 31 C 14.558306 13.094833 12.565379 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146055 33 H 2.151142 3.228109 2.128609 7.335690 14.520044 34 H 5.849474 4.196167 4.458608 4.072998 11.134430 35 H 7.388281 6.890945 6.573357 5.481233 10.802735 36 H 6.017300 4.873330 4.030270 2.576585 9.736093 37 H 10.051695 8.035444 8.076281 3.350257 7.729688 38 H 11.845979 9.956110 9.789074 4.091133 5.632943 39 H 13.942462 12.180179 11.882165 5.839035 3.491987 40 H 12.478356 11.273558 10.588489 4.862999 3.493080 41 H 10.061607 8.801468 8.150128 2.481066 5.648277 42 H 3.934257 3.308036 2.069268 4.967149 12.172064 43 H 4.155989 2.792327 2.085213 5.150367 12.513590 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612596 1.517843 0.000000 15 C 4.644957 4.113934 2.695955 1.577705 0.000000 16 C 5.021630 5.027162 3.890898 2.589625 1.476316 17 C 5.726014 5.711857 4.984423 3.826515 2.448321 18 C 6.289942 5.844802 5.306069 4.376214 2.812313 19 C 5.789552 4.943484 4.520923 3.906184 2.442493 20 C 4.864309 3.896246 3.188051 2.689842 1.467197 21 C 5.469971 4.785530 2.599135 1.467058 1.586588 22 C 6.606104 6.171743 3.887824 2.619374 2.679694 23 C 8.505251 8.404524 6.089238 4.792490 4.887787 24 C 8.791400 8.375739 6.050999 4.834616 4.712706 25 C 10.188741 9.646711 7.336813 6.189787 5.937499 26 C 11.279650 10.865045 8.500521 7.333142 7.178851 27 C 12.569213 12.057798 9.711619 8.584610 8.344284 28 C 12.872226 12.166020 9.907451 8.852447 8.462420 29 C 11.937532 11.099101 8.936308 7.939749 7.447086 30 C 10.574420 9.795818 7.607510 6.570263 6.118042 31 C 14.267235 13.502458 11.269566 10.247530 9.816358 32 H 1.080243 3.137454 4.463136 4.870627 5.411462 33 H 3.151358 1.079550 2.875766 4.061992 4.425004 34 H 5.110610 5.455602 4.160109 2.758248 2.217532 35 H 7.341251 6.891711 6.352958 5.386898 3.813211 36 H 5.941801 4.880697 2.756759 2.175212 2.211894 37 H 9.280219 9.329032 7.030967 5.733315 5.866133 38 H 11.216720 10.978595 8.584615 7.387060 7.378416 39 H 13.423549 12.993927 10.616235 9.476015 9.294186 40 H 12.358485 11.378639 9.331436 8.420119 7.825702 41 H 9.895273 8.989987 6.913679 5.949705 5.388334 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904383 3.175894 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741728 4.075261 3.659964 2.644534 22 C 3.097975 4.146961 4.666194 4.600607 3.857443 23 C 4.748957 5.608740 6.341457 6.640802 6.123950 24 C 4.808860 5.543863 5.971856 6.149609 5.719502 25 C 6.040104 6.588624 6.824408 7.025591 6.758659 26 C 7.157948 7.707474 8.052511 8.349293 8.087571 27 C 8.343425 8.780407 8.990984 9.289897 9.131284 28 C 8.570289 8.887621 8.871246 9.091591 9.042229 29 C 7.671728 7.947128 7.781974 7.900367 7.883240 30 C 6.365328 6.746587 6.681937 6.777328 6.653771 31 C 9.925082 10.165341 10.063409 10.287621 10.313623 32 H 5.546288 6.172358 6.862310 6.520839 5.704333 33 H 5.512631 6.112474 6.000208 4.918146 3.920433 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395628 4.394347 3.716508 2.709000 37 H 5.579951 6.385120 7.204785 7.609454 7.135624 38 H 7.262247 7.902794 8.427184 8.776939 8.434038 39 H 9.229287 9.676604 9.957984 10.307143 10.139907 40 H 8.128640 8.299124 7.946998 7.990219 8.070940 41 H 5.772394 6.112959 5.893410 5.864542 5.762548 42 H 4.309331 5.251270 5.279072 4.282275 2.975566 43 H 4.676046 5.872338 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295024 7.319069 9.048441 9.453520 10.878664 33 H 5.002724 6.455987 8.792346 8.602998 9.779300 34 H 2.953047 3.062205 4.298927 4.661956 5.985740 35 H 4.925145 5.327564 6.757404 6.302662 6.966217 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288220 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219351 7.373299 43 H 3.083155 4.120392 6.095776 6.160558 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597629 12.712123 11.339851 33 H 11.050678 12.175313 12.169580 11.034305 9.786179 34 H 6.959059 8.217546 8.618651 7.865103 6.540017 35 H 8.147979 8.965663 8.753328 7.673335 6.706270 36 H 6.255372 7.325715 7.328339 6.259451 4.971754 37 H 2.922494 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736373 9.784389 8.718159 7.449977 43 H 8.519367 9.748354 10.033698 9.152526 7.834438 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458341 4.167036 0.000000 34 H 10.004963 5.503867 6.081096 0.000000 35 H 9.855018 7.875618 6.994381 4.191257 0.000000 36 H 8.646499 6.864666 4.863689 3.962583 5.180584 37 H 6.621879 9.745302 9.770701 5.004188 7.561209 38 H 4.582916 11.781663 11.257171 6.903993 8.592401 39 H 2.675719 14.045221 13.147588 9.022985 9.919987 40 H 2.676319 13.173739 11.220513 8.446085 7.760083 41 H 4.595836 10.704766 8.914406 6.102942 5.947955 42 H 11.093319 5.195740 2.573333 4.785474 6.273272 43 H 11.398792 4.810919 3.530600 4.753724 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591575 2.279653 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591370 6.321153 4.956601 4.303256 0.000000 41 H 4.195530 4.776352 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824412 10.690396 8.998552 43 H 3.228091 6.971483 8.519750 10.598534 9.611427 41 42 43 41 H 0.000000 42 H 6.658482 0.000000 43 H 7.237107 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200537902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859044382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000000245 -0.000000139 2 9 -0.000000323 -0.000001673 0.000000003 3 9 -0.000001079 0.000001201 0.000000120 4 8 0.000001071 0.000000708 -0.000000099 5 1 0.000001211 0.000000753 -0.000000159 6 7 -0.000000064 0.000002046 -0.000000023 7 7 0.000000934 0.000001327 -0.000000104 8 7 0.000000244 0.000001783 -0.000000009 9 7 0.000000109 -0.000000169 -0.000000033 10 7 -0.000000891 -0.000002000 0.000000034 11 6 0.000000675 0.000001646 -0.000000094 12 6 -0.000000288 0.000002115 -0.000000079 13 6 0.000000231 0.000001680 -0.000000020 14 6 0.000000362 0.000000811 0.000000008 15 6 -0.000000344 0.000000273 -0.000000059 16 6 0.000000053 -0.000000493 0.000000085 17 6 -0.000000401 -0.000000860 0.000000137 18 6 -0.000001364 -0.000001008 0.000000116 19 6 -0.000001569 0.000000101 0.000000103 20 6 -0.000001073 0.000000168 0.000000186 21 6 0.000000045 0.000000532 -0.000000038 22 6 0.000000385 0.000000118 -0.000000014 23 6 0.000001173 -0.000000754 -0.000000117 24 6 0.000000529 -0.000000536 -0.000000045 25 6 0.000000180 -0.000000892 0.000000023 26 6 0.000000636 -0.000001234 -0.000000061 27 6 0.000000334 -0.000001652 -0.000000080 28 6 -0.000000348 -0.000001466 -0.000000050 29 6 -0.000000755 -0.000001019 0.000000013 30 6 -0.000000533 -0.000000796 0.000000061 31 6 -0.000000812 -0.000001575 0.000000393 32 1 0.000001021 0.000001442 -0.000000103 33 1 -0.000000778 0.000002384 0.000000035 34 1 0.000000592 -0.000000565 -0.000000030 35 1 -0.000001617 -0.000001332 0.000000095 36 1 -0.000000419 0.000000905 0.000000010 37 1 0.000001632 -0.000001051 -0.000000138 38 1 0.000001204 -0.000001254 -0.000000113 39 1 0.000000681 -0.000001773 -0.000000035 40 1 -0.000001400 -0.000001020 0.000000185 41 1 -0.000000885 -0.000000541 0.000000122 42 1 -0.000000321 0.000001889 -0.000000000 43 1 0.000000667 0.000002025 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000881 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 0.000000084 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 89 DE= -4.37D-11 DEPred=-3.27D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00168 0.00368 0.00956 0.01056 Eigenvalues --- 0.01242 0.01481 0.01575 0.01617 0.01792 Eigenvalues --- 0.01861 0.01871 0.01993 0.02062 0.02087 Eigenvalues --- 0.02104 0.02149 0.02159 0.02182 0.02201 Eigenvalues --- 0.02212 0.02224 0.02233 0.02279 0.02350 Eigenvalues --- 0.02451 0.02519 0.02601 0.02624 0.02807 Eigenvalues --- 0.02863 0.03635 0.04962 0.05298 0.05679 Eigenvalues --- 0.05936 0.06281 0.06688 0.07335 0.07734 Eigenvalues --- 0.08298 0.09070 0.09430 0.10084 0.12438 Eigenvalues --- 0.13116 0.14775 0.15745 0.15905 0.15967 Eigenvalues --- 0.16001 0.16009 0.16021 0.16066 0.16117 Eigenvalues --- 0.16713 0.17701 0.18236 0.20117 0.21307 Eigenvalues --- 0.22013 0.22498 0.22855 0.22977 0.23884 Eigenvalues --- 0.24152 0.24307 0.24575 0.24842 0.25010 Eigenvalues --- 0.25016 0.25390 0.25994 0.27287 0.28121 Eigenvalues --- 0.28440 0.30033 0.30813 0.31115 0.31874 Eigenvalues --- 0.32442 0.33252 0.34424 0.34848 0.35011 Eigenvalues --- 0.35069 0.35226 0.35264 0.35368 0.35422 Eigenvalues --- 0.35441 0.35518 0.35696 0.35707 0.35777 Eigenvalues --- 0.35989 0.36038 0.36545 0.40605 0.40834 Eigenvalues --- 0.42231 0.42565 0.44249 0.45837 0.46629 Eigenvalues --- 0.46720 0.47856 0.48817 0.48967 0.50018 Eigenvalues --- 0.50899 0.51182 0.52391 0.53150 0.53767 Eigenvalues --- 0.55211 0.56772 0.57810 0.58587 0.63661 Eigenvalues --- 0.66125 0.68500 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.82860654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19327 0.80673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.762650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728628 5.240390 7.314395 2 9 0 -1.080635 8.017088 3.886994 3 9 0 3.943611 9.708297 4.068821 4 8 0 3.113796 5.632459 4.849645 5 1 0 3.281596 5.418361 3.910213 6 7 0 5.204500 7.488161 0.927162 7 7 0 4.348015 6.049860 2.433583 8 7 0 4.956672 7.084289 3.061654 9 7 0 2.067638 7.504427 8.474065 10 7 0 -0.542205 9.411716 15.372992 11 6 0 4.520755 6.341026 1.156785 12 6 0 5.456267 7.929054 2.149074 13 6 0 4.961087 7.153289 4.512948 14 6 0 3.563057 6.915944 5.054270 15 6 0 2.450667 8.030459 4.956280 16 6 0 1.092899 7.559627 4.618215 17 6 0 0.153872 8.435536 4.211353 18 6 0 0.396603 9.854050 4.352589 19 6 0 1.686370 10.264969 4.332903 20 6 0 2.694074 9.394444 4.473616 21 6 0 3.120411 7.537267 6.307378 22 6 0 2.339112 6.871203 7.369669 23 6 0 1.068058 5.464919 8.880164 24 6 0 1.346604 6.719940 9.346405 25 6 0 0.942619 7.281766 10.650065 26 6 0 0.409622 6.470476 11.659750 27 6 0 0.024006 7.013116 12.874832 28 6 0 0.173782 8.386757 13.098853 29 6 0 0.711797 9.207164 12.101270 30 6 0 1.091802 8.653220 10.888917 31 6 0 -0.222092 8.953562 14.356560 32 1 0 4.140553 5.702647 0.372665 33 1 0 5.982658 8.833432 2.414484 34 1 0 0.856272 6.508224 4.715139 35 1 0 -0.442594 10.492120 4.624814 36 1 0 3.766595 8.309360 6.712133 37 1 0 0.510230 4.672843 9.357716 38 1 0 0.301956 5.402388 11.507410 39 1 0 -0.386375 6.377723 13.651197 40 1 0 0.828457 10.270496 12.276964 41 1 0 1.508809 9.282364 10.111847 42 1 0 5.361593 8.118919 4.807348 43 1 0 5.603855 6.362646 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229636 0.000000 3 F 5.949966 5.304366 0.000000 4 O 2.854366 4.920000 4.232107 0.000000 5 H 3.745910 5.077695 4.343613 0.978021 0.000000 6 N 7.611236 6.967301 4.048317 4.816694 4.108556 7 N 5.598104 5.954211 4.027618 2.744973 1.927817 8 N 5.648543 6.164444 2.987657 2.949731 2.510229 9 N 2.566247 5.587098 5.270910 4.211310 5.162762 10 N 9.354016 11.582878 12.165311 11.763927 12.726494 11 C 6.850076 6.452813 4.489050 4.014824 3.157245 12 C 6.914098 6.764555 3.023121 4.249071 3.759573 13 C 4.685732 6.135175 2.785780 2.416355 2.488765 14 C 3.358687 4.913138 2.985492 1.375151 1.905477 15 C 3.723780 3.689667 2.414872 2.490285 2.933898 16 C 3.612810 2.338419 3.611811 2.802064 3.142719 17 C 4.724159 1.343247 4.000295 4.126234 4.356225 18 C 5.642025 2.402799 3.561325 5.045001 5.309823 19 C 5.842729 3.592787 2.339821 4.874907 5.119866 20 C 5.124283 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013656 4.638870 2.912927 3.868702 23 C 1.714175 6.005180 7.030226 4.523074 5.440802 24 C 2.542454 6.113858 6.597546 4.952417 5.915275 25 C 3.988949 7.097421 7.629337 6.409298 7.373513 26 C 4.704784 8.064033 8.977459 7.375118 8.331297 27 C 6.080028 9.110951 10.008653 8.709572 9.670549 28 C 6.765879 9.304223 9.874186 9.180375 10.144012 29 C 6.299477 8.491374 8.672716 8.434109 9.383619 30 C 4.982987 7.358741 7.467242 7.048848 7.997613 31 C 8.196647 10.546369 11.124759 10.608454 11.571501 32 H 7.363333 6.705814 5.453952 4.593746 3.651420 33 H 7.417267 7.261185 2.767658 4.940304 4.603873 34 H 3.020686 2.591158 4.493312 2.425175 2.778112 35 H 6.287187 2.660312 4.490245 6.026173 6.334294 36 H 3.732908 5.618049 2.995906 3.325779 4.055102 37 H 2.445764 6.606332 8.069467 5.293593 6.157235 38 H 4.432043 8.174287 9.334619 7.230852 8.160632 39 H 6.776564 9.925179 11.030115 9.501260 10.452806 40 H 7.123156 8.894610 8.797378 9.049819 9.978157 41 H 4.920530 6.859661 6.529000 6.602164 7.518880 42 H 5.269692 6.508435 2.254377 3.352143 3.524806 43 H 4.697683 6.961448 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149571 0.000000 10 N 15.665462 14.235331 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188090 14.596300 13 C 3.609605 2.432523 1.452940 4.917906 12.382539 14 C 4.478257 2.869540 2.437421 3.778570 11.382359 15 C 4.910344 3.726487 3.280992 3.577462 10.925797 16 C 5.525780 4.200928 4.192562 3.977530 11.034901 17 C 6.098547 5.142252 5.120016 4.764470 11.225847 18 C 6.359784 5.811033 5.489291 5.029876 11.069160 19 C 5.629119 5.334690 4.735787 4.991511 11.295050 20 C 4.744839 4.252470 3.528428 4.468577 11.369705 21 C 5.769971 4.327318 3.756563 2.409138 9.955585 22 C 7.077922 5.392146 5.045395 1.301677 8.877465 23 C 9.189880 7.256630 7.183225 2.307308 7.767044 24 C 9.292857 7.566015 7.256958 1.377057 6.865349 25 C 10.617960 8.979137 8.586944 2.459720 5.389567 26 C 11.798941 10.040420 9.745752 3.737200 4.831670 27 C 13.031117 11.342160 10.983384 4.876942 3.509229 28 C 13.200973 11.689025 11.194544 5.074826 2.595166 29 C 12.165528 10.800687 10.209810 4.230158 3.509776 30 C 10.840120 9.427252 8.869318 2.846663 4.832414 31 C 14.558298 13.094836 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146059 33 H 2.151142 3.228110 2.128609 7.335677 14.520027 34 H 5.849456 4.196173 4.458603 4.073003 11.134444 35 H 7.388239 6.890943 6.573344 5.481269 10.802801 36 H 6.017294 4.873333 4.030270 2.576583 9.736089 37 H 10.051688 8.035446 8.076280 3.350258 7.729689 38 H 11.845972 9.956112 9.789074 4.091135 5.632943 39 H 13.942454 12.180181 11.882163 5.839036 3.491988 40 H 12.478348 11.273562 10.588485 4.862997 3.493080 41 H 10.061598 8.801473 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967148 12.172058 43 H 4.155993 2.792319 2.085213 5.150366 12.513582 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517843 0.000000 15 C 4.644956 4.113918 2.695957 1.577707 0.000000 16 C 5.021622 5.027138 3.890896 2.589624 1.476315 17 C 5.725996 5.711823 4.984419 3.826514 2.448320 18 C 6.289923 5.844766 5.306066 4.376215 2.812313 19 C 5.789542 4.943454 4.520923 3.906187 2.442495 20 C 4.864309 3.896226 3.188052 2.689843 1.467196 21 C 5.469969 4.785521 2.599136 1.467057 1.586588 22 C 6.606102 6.171735 3.887824 2.619373 2.679695 23 C 8.505249 8.404517 6.089239 4.792490 4.887788 24 C 8.791399 8.375731 6.050999 4.834616 4.712708 25 C 10.188740 9.646702 7.336811 6.189786 5.937503 26 C 11.279648 10.865038 8.500521 7.333142 7.178853 27 C 12.569212 12.057790 9.711618 8.584610 8.344288 28 C 12.872225 12.166010 9.907447 8.852446 8.462426 29 C 11.937532 11.099089 8.936303 7.939748 7.447093 30 C 10.574420 9.795806 7.607505 6.570261 6.118049 31 C 14.267235 13.502447 11.269562 10.247528 9.816365 32 H 1.080243 3.137455 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061981 4.424981 34 H 5.110604 5.455585 4.160108 2.758248 2.217531 35 H 7.341229 6.891673 6.352958 5.386901 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280216 9.329025 7.030968 5.733315 5.866133 38 H 11.216718 10.978589 8.584618 7.387060 7.378416 39 H 13.423547 12.993919 10.616235 9.476015 9.294188 40 H 12.358486 11.378626 9.331429 8.420117 7.825710 41 H 9.895274 8.989974 6.913672 5.949704 5.388343 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075269 3.659971 2.644533 22 C 3.097979 4.146971 4.666207 4.600616 3.857443 23 C 4.748960 5.608751 6.341471 6.640811 6.123949 24 C 4.808869 5.543883 5.971880 6.149625 5.719504 25 C 6.040117 6.588651 6.824441 7.025611 6.758663 26 C 7.157956 7.707496 8.052537 8.349309 8.087573 27 C 8.343436 8.780433 8.991016 9.289917 9.131288 28 C 8.570306 8.887656 8.871287 9.091617 9.042235 29 C 7.671749 7.947168 7.782023 7.900397 7.883248 30 C 6.365348 6.746625 6.681981 6.777357 6.653779 31 C 9.925100 10.165378 10.063453 10.287648 10.313630 32 H 5.546283 6.172344 6.862295 6.520834 5.704337 33 H 5.512600 6.112431 6.000160 4.918102 3.920401 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395633 4.394356 3.716515 2.708997 37 H 5.579954 6.385131 7.204798 7.609463 7.135623 38 H 7.262251 7.902807 8.427202 8.776950 8.434038 39 H 9.229297 9.676627 9.958013 10.307161 10.139910 40 H 8.128664 8.299170 7.947053 7.990254 8.070950 41 H 5.772418 6.113003 5.893461 5.864575 5.762557 42 H 4.309331 5.251269 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295024 7.319069 9.048440 9.453520 10.878665 33 H 5.002711 6.455975 8.792336 8.602986 9.779287 34 H 2.953046 3.062205 4.298927 4.661961 5.985748 35 H 4.925158 5.327584 6.757427 6.302697 6.966264 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147706 42 H 2.758860 4.154236 6.485830 6.219351 7.373297 43 H 3.083158 4.120394 6.095778 6.160558 7.452835 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597631 12.712127 11.339855 33 H 11.050667 12.175301 12.169564 11.034286 9.786161 34 H 6.959063 8.217553 8.618663 7.865119 6.540032 35 H 8.148019 8.965711 8.753388 7.673404 6.706333 36 H 6.255372 7.325714 7.328335 6.259445 4.971748 37 H 2.922494 4.252458 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784385 8.718153 7.449971 43 H 8.519368 9.748352 10.033693 9.152518 7.834431 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004976 5.503865 6.081072 0.000000 35 H 9.855082 7.875599 6.994331 4.191257 0.000000 36 H 8.646495 6.864666 4.863678 3.962582 5.180600 37 H 6.621880 9.745300 9.770692 5.004187 7.561231 38 H 4.582916 11.781661 11.257164 6.903991 8.592430 39 H 2.675719 14.045220 13.147578 9.022990 9.920031 40 H 2.676319 13.173745 11.220492 8.446103 7.760160 41 H 4.595836 10.704771 8.914385 6.102960 5.948026 42 H 11.093314 5.195741 2.573333 4.785474 6.273276 43 H 11.398785 4.810915 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279650 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591362 6.321155 4.956601 4.303257 0.000000 41 H 4.195521 4.776354 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824415 10.690396 8.998543 43 H 3.228094 6.971485 8.519754 10.598534 9.611416 41 42 43 41 H 0.000000 42 H 6.658473 0.000000 43 H 7.237097 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198883812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857390313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2636 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1270 225. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001286 -0.000000313 -0.000000124 2 9 -0.000000236 -0.000001643 0.000000061 3 9 -0.000001155 0.000001149 0.000000064 4 8 0.000001138 0.000000675 -0.000000159 5 1 0.000001186 0.000000792 -0.000000092 6 7 0.000000078 0.000002077 -0.000000099 7 7 0.000000764 0.000001452 -0.000000046 8 7 0.000000231 0.000001725 -0.000000118 9 7 0.000000056 -0.000000123 0.000000037 10 7 -0.000000954 -0.000001946 0.000000097 11 6 0.000000673 0.000001641 0.000000019 12 6 -0.000000227 0.000002018 -0.000000057 13 6 0.000000200 0.000001725 -0.000000034 14 6 0.000000194 0.000000729 -0.000000046 15 6 -0.000000051 0.000000326 0.000000040 16 6 -0.000000051 -0.000000471 0.000000010 17 6 -0.000000557 -0.000001020 0.000000037 18 6 -0.000001215 -0.000000737 0.000000116 19 6 -0.000001611 -0.000000216 0.000000158 20 6 -0.000001090 0.000000436 0.000000103 21 6 0.000000059 0.000000585 -0.000000014 22 6 0.000000390 0.000000083 -0.000000038 23 6 0.000001257 -0.000000697 -0.000000119 24 6 0.000000480 -0.000000592 -0.000000021 25 6 0.000000208 -0.000000859 -0.000000014 26 6 0.000000708 -0.000001228 -0.000000071 27 6 0.000000362 -0.000001497 0.000000008 28 6 -0.000000403 -0.000001449 0.000000018 29 6 -0.000000850 -0.000001061 0.000000091 30 6 -0.000000580 -0.000000851 0.000000046 31 6 -0.000000692 -0.000001717 0.000000170 32 1 0.000000999 0.000001456 -0.000000114 33 1 -0.000000749 0.000002354 0.000000035 34 1 0.000000588 -0.000000638 -0.000000050 35 1 -0.000001629 -0.000001361 0.000000194 36 1 -0.000000407 0.000000900 0.000000047 37 1 0.000001635 -0.000001036 -0.000000146 38 1 0.000001253 -0.000001276 -0.000000102 39 1 0.000000726 -0.000001772 -0.000000039 40 1 -0.000001456 -0.000001024 0.000000158 41 1 -0.000000917 -0.000000530 0.000000093 42 1 -0.000000315 0.000001910 0.000000009 43 1 0.000000675 0.000002025 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000022 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 90 DE= -2.73D-12 DEPred=-3.76D-11 R= 7.25D-02 Trust test= 7.25D-02 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00194 0.00258 0.00834 0.01038 Eigenvalues --- 0.01182 0.01432 0.01540 0.01580 0.01791 Eigenvalues --- 0.01859 0.01873 0.01956 0.02055 0.02078 Eigenvalues --- 0.02102 0.02132 0.02151 0.02162 0.02188 Eigenvalues --- 0.02201 0.02212 0.02234 0.02278 0.02352 Eigenvalues --- 0.02452 0.02514 0.02582 0.02615 0.02733 Eigenvalues --- 0.02854 0.03555 0.04480 0.05281 0.05651 Eigenvalues --- 0.05856 0.06183 0.06652 0.07208 0.07631 Eigenvalues --- 0.08305 0.08833 0.09481 0.09944 0.12317 Eigenvalues --- 0.13132 0.14397 0.15717 0.15895 0.15961 Eigenvalues --- 0.15999 0.16005 0.16017 0.16061 0.16103 Eigenvalues --- 0.16663 0.17662 0.18222 0.20078 0.21263 Eigenvalues --- 0.21986 0.22304 0.22805 0.22983 0.23878 Eigenvalues --- 0.24116 0.24279 0.24451 0.24848 0.24995 Eigenvalues --- 0.25010 0.25363 0.25975 0.27049 0.28150 Eigenvalues --- 0.28462 0.29637 0.30660 0.31114 0.31904 Eigenvalues --- 0.32395 0.33236 0.34378 0.34835 0.35015 Eigenvalues --- 0.35031 0.35221 0.35269 0.35365 0.35420 Eigenvalues --- 0.35437 0.35505 0.35667 0.35728 0.35764 Eigenvalues --- 0.35989 0.36037 0.36371 0.40480 0.40638 Eigenvalues --- 0.42231 0.42563 0.43992 0.45807 0.46298 Eigenvalues --- 0.46654 0.47844 0.48549 0.48737 0.49949 Eigenvalues --- 0.50456 0.51270 0.52303 0.52949 0.53699 Eigenvalues --- 0.55200 0.56753 0.57753 0.58372 0.63714 Eigenvalues --- 0.66104 0.67592 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.15207678D-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: 0.90460 0.09540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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-0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.565916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240391 7.314394 2 9 0 -1.080639 8.017087 3.887001 3 9 0 3.943606 9.708296 4.068810 4 8 0 3.113797 5.632459 4.849644 5 1 0 3.281596 5.418361 3.910212 6 7 0 5.204510 7.488157 0.927161 7 7 0 4.348014 6.049863 2.433582 8 7 0 4.956674 7.084289 3.061654 9 7 0 2.067638 7.504428 8.474064 10 7 0 -0.542205 9.411717 15.372991 11 6 0 4.520759 6.341025 1.156784 12 6 0 5.456276 7.929051 2.149073 13 6 0 4.961086 7.153291 4.512947 14 6 0 3.563057 6.915945 5.054268 15 6 0 2.450666 8.030459 4.956278 16 6 0 1.092897 7.559625 4.618215 17 6 0 0.153868 8.435535 4.211358 18 6 0 0.396599 9.854050 4.352597 19 6 0 1.686366 10.264968 4.332907 20 6 0 2.694071 9.394444 4.473613 21 6 0 3.120410 7.537268 6.307376 22 6 0 2.339112 6.871204 7.369668 23 6 0 1.068058 5.464920 8.880163 24 6 0 1.346604 6.719940 9.346404 25 6 0 0.942619 7.281766 10.650064 26 6 0 0.409620 6.470476 11.659749 27 6 0 0.024004 7.013116 12.874830 28 6 0 0.173782 8.386757 13.098853 29 6 0 0.711799 9.207164 12.101271 30 6 0 1.091804 8.653220 10.888917 31 6 0 -0.222091 8.953562 14.356559 32 1 0 4.140556 5.702647 0.372665 33 1 0 5.982670 8.833426 2.414484 34 1 0 0.856271 6.508223 4.715136 35 1 0 -0.442597 10.492118 4.624829 36 1 0 3.766594 8.309361 6.712131 37 1 0 0.510229 4.672844 9.357714 38 1 0 0.301953 5.402389 11.507408 39 1 0 -0.386379 6.377724 13.651195 40 1 0 0.828461 10.270496 12.276965 41 1 0 1.508812 9.282364 10.111848 42 1 0 5.361591 8.118923 4.807347 43 1 0 5.603855 6.362650 4.907867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949969 5.304364 0.000000 4 O 2.854366 4.920002 4.232107 0.000000 5 H 3.745910 5.077697 4.343610 0.978021 0.000000 6 N 7.611239 6.967318 4.048315 4.816696 4.108558 7 N 5.598103 5.954215 4.027611 2.744972 1.927817 8 N 5.648544 6.164451 2.987655 2.949731 2.510229 9 N 2.566247 5.587093 5.270917 4.211311 5.162762 10 N 9.354016 11.582870 12.165319 11.763927 12.726494 11 C 6.850077 6.452823 4.489044 4.014825 3.157246 12 C 6.914101 6.764569 3.023123 4.249073 3.759575 13 C 4.685732 6.135177 2.785781 2.416355 2.488766 14 C 3.358688 4.913139 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490284 2.933897 16 C 3.612809 2.338419 3.611810 2.802065 3.142719 17 C 4.724155 1.343247 4.000294 4.126235 4.356226 18 C 5.642020 2.402799 3.561325 5.045002 5.309825 19 C 5.842724 3.592786 2.339821 4.874906 5.119866 20 C 5.124283 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872089 3.225244 2.398609 3.203458 22 C 1.742210 5.013652 4.638875 2.912927 3.868702 23 C 1.714175 6.005174 7.030230 4.523074 5.440802 24 C 2.542454 6.113851 6.597552 4.952418 5.915275 25 C 3.988949 7.097414 7.629343 6.409298 7.373513 26 C 4.704784 8.064024 8.977466 7.375118 8.331297 27 C 6.080028 9.110942 10.008660 8.709572 9.670549 28 C 6.765879 9.304216 9.874194 9.180375 10.144012 29 C 6.299477 8.491368 8.672724 8.434109 9.383620 30 C 4.982987 7.358736 7.467250 7.048849 7.997613 31 C 8.196647 10.546361 11.124767 10.608455 11.571501 32 H 7.363334 6.705824 5.453944 4.593746 3.651421 33 H 7.417270 7.261202 2.767666 4.940306 4.603875 34 H 3.020686 2.591158 4.493311 2.425175 2.778111 35 H 6.287178 2.660313 4.490245 6.026173 6.334295 36 H 3.732908 5.618046 2.995914 3.325779 4.055102 37 H 2.445764 6.606325 8.069471 5.293593 6.157235 38 H 4.432043 8.174277 9.334625 7.230852 8.160632 39 H 6.776564 9.925169 11.030122 9.501260 10.452806 40 H 7.123157 8.894605 8.797386 9.049820 9.978157 41 H 4.920530 6.859658 6.529009 6.602164 7.518881 42 H 5.269692 6.508436 2.254380 3.352144 3.524806 43 H 4.697684 6.961450 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149572 0.000000 10 N 15.665466 14.235330 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188093 14.596303 13 C 3.609606 2.432524 1.452940 4.917905 12.382539 14 C 4.478260 2.869539 2.437421 3.778571 11.382359 15 C 4.910350 3.726484 3.280993 3.577463 10.925798 16 C 5.525789 4.200927 4.192565 3.977530 11.034900 17 C 6.098562 5.142254 5.120022 4.764466 11.225841 18 C 6.359801 5.811036 5.489297 5.029869 11.069151 19 C 5.629132 5.334690 4.735791 4.991507 11.295045 20 C 4.744845 4.252467 3.528429 4.468578 11.369706 21 C 5.769974 4.327317 3.756564 2.409138 9.955585 22 C 7.077926 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183226 2.307307 7.767044 24 C 9.292860 7.566015 7.256958 1.377057 6.865349 25 C 10.617964 8.979136 8.586944 2.459720 5.389567 26 C 11.798944 10.040419 9.745753 3.737200 4.831670 27 C 13.031121 11.342160 10.983384 4.876942 3.509229 28 C 13.200976 11.689024 11.194545 5.074826 2.595166 29 C 12.165532 10.800686 10.209811 4.230158 3.509776 30 C 10.840124 9.427251 8.869318 2.846662 4.832414 31 C 14.558302 13.094835 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146060 33 H 2.151142 3.228109 2.128609 7.335682 14.520032 34 H 5.849462 4.196171 4.458605 4.073005 11.134446 35 H 7.388257 6.890947 6.573350 5.481257 10.802786 36 H 6.017297 4.873332 4.030270 2.576582 9.736089 37 H 10.051691 8.035445 8.076281 3.350257 7.729689 38 H 11.845975 9.956111 9.789075 4.091135 5.632943 39 H 13.942458 12.180181 11.882164 5.839036 3.491988 40 H 12.478352 11.273561 10.588485 4.862997 3.493080 41 H 10.061602 8.801472 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967147 12.172057 43 H 4.155991 2.792322 2.085213 5.150364 12.513580 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517843 0.000000 15 C 4.644957 4.113924 2.695956 1.577706 0.000000 16 C 5.021626 5.027147 3.890897 2.589625 1.476315 17 C 5.726005 5.711836 4.984421 3.826515 2.448320 18 C 6.289933 5.844781 5.306068 4.376215 2.812313 19 C 5.789548 4.943466 4.520923 3.906186 2.442494 20 C 4.864310 3.896234 3.188051 2.689842 1.467197 21 C 5.469970 4.785525 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619373 2.679695 23 C 8.505250 8.404520 6.089239 4.792490 4.887787 24 C 8.791400 8.375734 6.050998 4.834616 4.712708 25 C 10.188741 9.646705 7.336811 6.189786 5.937504 26 C 11.279649 10.865041 8.500521 7.333142 7.178853 27 C 12.569213 12.057793 9.711618 8.584610 8.344288 28 C 12.872227 12.166014 9.907446 8.852446 8.462427 29 C 11.937534 11.099093 8.936302 7.939748 7.447094 30 C 10.574421 9.795810 7.607504 6.570261 6.118050 31 C 14.267236 13.502451 11.269561 10.247529 9.816366 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061985 4.424989 34 H 5.110606 5.455591 4.160108 2.758248 2.217531 35 H 7.341240 6.891689 6.352958 5.386900 3.813213 36 H 5.941801 4.880693 2.756759 2.175212 2.211894 37 H 9.280217 9.329028 7.030968 5.733315 5.866133 38 H 11.216719 10.978593 8.584618 7.387061 7.378416 39 H 13.423548 12.993923 10.616236 9.476015 9.294188 40 H 12.358488 11.378630 9.331427 8.420117 7.825712 41 H 9.895275 8.989978 6.913671 5.949704 5.388345 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741730 4.075265 3.659967 2.644533 22 C 3.097978 4.146967 4.666202 4.600612 3.857443 23 C 4.748959 5.608746 6.341464 6.640806 6.123949 24 C 4.808868 5.543878 5.971873 6.149619 5.719504 25 C 6.040116 6.588645 6.824432 7.025605 6.758664 26 C 7.157955 7.707489 8.052528 8.349303 8.087573 27 C 8.343435 8.780426 8.991006 9.289911 9.131288 28 C 8.570306 8.887650 8.871278 9.091611 9.042237 29 C 7.671750 7.947164 7.782015 7.900393 7.883250 30 C 6.365348 6.746621 6.681974 6.777352 6.653780 31 C 9.925100 10.165372 10.063444 10.287643 10.313632 32 H 5.546286 6.172352 6.862304 6.520839 5.704337 33 H 5.512611 6.112447 6.000178 4.918118 3.920413 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394352 3.716511 2.708998 37 H 5.579952 6.385124 7.204790 7.609457 7.135623 38 H 7.262248 7.902800 8.427192 8.776944 8.434038 39 H 9.229295 9.676619 9.958003 10.307154 10.139910 40 H 8.128665 8.299167 7.947046 7.990250 8.070952 41 H 5.772419 6.113000 5.893455 5.864572 5.762560 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872337 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319069 9.048441 9.453521 10.878665 33 H 5.002716 6.455980 8.792340 8.602990 9.779291 34 H 2.953047 3.062206 4.298927 4.661962 5.985749 35 H 4.925152 5.327575 6.757415 6.302685 6.966250 36 H 1.085130 2.130341 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147706 42 H 2.758859 4.154235 6.485830 6.219350 7.373296 43 H 3.083156 4.120393 6.095778 6.160556 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597632 12.712128 11.339856 33 H 11.050671 12.175306 12.169569 11.034291 9.786166 34 H 6.959063 8.217554 8.618665 7.865121 6.540035 35 H 8.148004 8.965695 8.753373 7.673390 6.706319 36 H 6.255373 7.325714 7.328335 6.259444 4.971747 37 H 2.922493 4.252457 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784384 8.718151 7.449970 43 H 8.519367 9.748351 10.033690 9.152515 7.834428 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458330 4.167036 0.000000 34 H 10.004978 5.503866 6.081080 0.000000 35 H 9.855067 7.875609 6.994350 4.191257 0.000000 36 H 8.646495 6.864666 4.863683 3.962583 5.180592 37 H 6.621880 9.745300 9.770696 5.004187 7.561219 38 H 4.582916 11.781661 11.257168 6.903991 8.592414 39 H 2.675719 14.045221 13.147582 9.022990 9.920014 40 H 2.676319 13.173746 11.220497 8.446107 7.760147 41 H 4.595836 10.704772 8.914391 6.102964 5.948014 42 H 11.093313 5.195741 2.573333 4.785474 6.273274 43 H 11.398783 4.810916 3.530608 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279649 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591361 6.321155 4.956601 4.303257 0.000000 41 H 4.195520 4.776355 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824416 10.690397 8.998540 43 H 3.228093 6.971485 8.519754 10.598533 9.611412 41 42 43 41 H 0.000000 42 H 6.658471 0.000000 43 H 7.237093 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198096371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856602900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2685 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1988 744. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000000299 -0.000000135 2 9 -0.000000205 -0.000001667 0.000000046 3 9 -0.000001107 0.000001163 0.000000145 4 8 0.000001104 0.000000696 -0.000000113 5 1 0.000001203 0.000000776 -0.000000114 6 7 -0.000000060 0.000002073 -0.000000002 7 7 0.000000956 0.000001353 -0.000000148 8 7 0.000000262 0.000001799 -0.000000074 9 7 0.000000020 -0.000000111 0.000000052 10 7 -0.000000940 -0.000001965 0.000000087 11 6 0.000000577 0.000001567 -0.000000050 12 6 -0.000000248 0.000002131 0.000000003 13 6 0.000000213 0.000001701 -0.000000025 14 6 0.000000276 0.000000723 -0.000000043 15 6 -0.000000155 0.000000399 -0.000000022 16 6 0.000000017 -0.000000536 0.000000092 17 6 -0.000000637 -0.000000824 0.000000024 18 6 -0.000001182 -0.000000945 0.000000130 19 6 -0.000001526 -0.000000130 0.000000097 20 6 -0.000001236 0.000000429 0.000000129 21 6 0.000000103 0.000000505 -0.000000026 22 6 0.000000413 0.000000047 -0.000000043 23 6 0.000001270 -0.000000689 -0.000000117 24 6 0.000000474 -0.000000580 -0.000000030 25 6 0.000000196 -0.000000854 -0.000000010 26 6 0.000000707 -0.000001208 -0.000000088 27 6 0.000000374 -0.000001514 0.000000004 28 6 -0.000000387 -0.000001472 0.000000009 29 6 -0.000000861 -0.000001050 0.000000078 30 6 -0.000000581 -0.000000877 0.000000033 31 6 -0.000000724 -0.000001674 0.000000208 32 1 0.000001007 0.000001440 -0.000000126 33 1 -0.000000764 0.000002390 0.000000037 34 1 0.000000575 -0.000000644 -0.000000030 35 1 -0.000001639 -0.000001331 0.000000110 36 1 -0.000000399 0.000000919 0.000000025 37 1 0.000001651 -0.000001044 -0.000000144 38 1 0.000001269 -0.000001281 -0.000000092 39 1 0.000000735 -0.000001772 -0.000000027 40 1 -0.000001461 -0.000001020 0.000000160 41 1 -0.000000922 -0.000000527 0.000000088 42 1 -0.000000316 0.000001896 -0.000000008 43 1 0.000000687 0.000002006 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000884 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 0.000000052 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 91 DE= 5.96D-11 DEPred=-1.57D-12 R=-3.80D+01 Trust test=-3.80D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00182 0.00304 0.00943 0.01032 Eigenvalues --- 0.01186 0.01453 0.01569 0.01579 0.01791 Eigenvalues --- 0.01857 0.01870 0.01965 0.02055 0.02082 Eigenvalues --- 0.02104 0.02149 0.02158 0.02177 0.02201 Eigenvalues --- 0.02205 0.02213 0.02234 0.02276 0.02348 Eigenvalues --- 0.02453 0.02506 0.02596 0.02600 0.02748 Eigenvalues --- 0.02829 0.03619 0.04672 0.05312 0.05559 Eigenvalues --- 0.05859 0.06133 0.06561 0.07250 0.07699 Eigenvalues --- 0.08264 0.08886 0.09370 0.09892 0.12395 Eigenvalues --- 0.13015 0.14348 0.15718 0.15893 0.15965 Eigenvalues --- 0.16001 0.16007 0.16018 0.16063 0.16098 Eigenvalues --- 0.16646 0.17692 0.18194 0.19931 0.21308 Eigenvalues --- 0.21997 0.22335 0.22813 0.22958 0.23884 Eigenvalues --- 0.24149 0.24280 0.24524 0.24732 0.24993 Eigenvalues --- 0.25012 0.25281 0.25974 0.26853 0.28009 Eigenvalues --- 0.28219 0.29832 0.30500 0.30710 0.31753 Eigenvalues --- 0.32393 0.33238 0.34399 0.34795 0.35007 Eigenvalues --- 0.35052 0.35219 0.35266 0.35367 0.35419 Eigenvalues --- 0.35439 0.35515 0.35678 0.35698 0.35771 Eigenvalues --- 0.35988 0.36042 0.36357 0.40474 0.40903 Eigenvalues --- 0.42237 0.42562 0.43799 0.45823 0.46546 Eigenvalues --- 0.46658 0.47837 0.48653 0.48826 0.49972 Eigenvalues --- 0.50666 0.51145 0.52010 0.52911 0.53707 Eigenvalues --- 0.54716 0.56771 0.57705 0.58399 0.63736 Eigenvalues --- 0.65769 0.67605 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.70109976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13831 0.78227 0.07942 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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-0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.696308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240390 7.314395 2 9 0 -1.080636 8.017089 3.886998 3 9 0 3.943610 9.708297 4.068818 4 8 0 3.113796 5.632459 4.849644 5 1 0 3.281597 5.418361 3.910213 6 7 0 5.204502 7.488159 0.927161 7 7 0 4.348015 6.049860 2.433582 8 7 0 4.956673 7.084288 3.061653 9 7 0 2.067638 7.504427 8.474065 10 7 0 -0.542206 9.411717 15.372991 11 6 0 4.520757 6.341024 1.156784 12 6 0 5.456269 7.929053 2.149073 13 6 0 4.961087 7.153289 4.512947 14 6 0 3.563057 6.915944 5.054269 15 6 0 2.450667 8.030459 4.956279 16 6 0 1.092898 7.559627 4.618215 17 6 0 0.153871 8.435536 4.211356 18 6 0 0.396603 9.854051 4.352593 19 6 0 1.686369 10.264969 4.332906 20 6 0 2.694074 9.394444 4.473616 21 6 0 3.120411 7.537267 6.307377 22 6 0 2.339113 6.871203 7.369668 23 6 0 1.068058 5.464919 8.880163 24 6 0 1.346604 6.719940 9.346405 25 6 0 0.942619 7.281766 10.650065 26 6 0 0.409623 6.470475 11.659750 27 6 0 0.024006 7.013115 12.874831 28 6 0 0.173781 8.386757 13.098853 29 6 0 0.711796 9.207164 12.101269 30 6 0 1.091801 8.653220 10.888916 31 6 0 -0.222092 8.953562 14.356559 32 1 0 4.140554 5.702645 0.372665 33 1 0 5.982660 8.833430 2.414483 34 1 0 0.856272 6.508224 4.715138 35 1 0 -0.442594 10.492120 4.624822 36 1 0 3.766596 8.309359 6.712133 37 1 0 0.510229 4.672844 9.357715 38 1 0 0.301957 5.402388 11.507410 39 1 0 -0.386375 6.377723 13.651197 40 1 0 0.828456 10.270496 12.276963 41 1 0 1.508808 9.282365 10.111846 42 1 0 5.361593 8.118920 4.807347 43 1 0 5.603855 6.362648 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949967 5.304365 0.000000 4 O 2.854367 4.920001 4.232108 0.000000 5 H 3.745910 5.077696 4.343613 0.978021 0.000000 6 N 7.611237 6.967307 4.048317 4.816695 4.108556 7 N 5.598104 5.954214 4.027617 2.744972 1.927817 8 N 5.648544 6.164447 2.987657 2.949731 2.510228 9 N 2.566247 5.587096 5.270912 4.211311 5.162762 10 N 9.354016 11.582873 12.165313 11.763927 12.726494 11 C 6.850076 6.452818 4.489049 4.014824 3.157244 12 C 6.914099 6.764559 3.023122 4.249071 3.759573 13 C 4.685732 6.135175 2.785781 2.416355 2.488765 14 C 3.358688 4.913138 2.985493 1.375151 1.905477 15 C 3.723780 3.689667 2.414872 2.490284 2.933898 16 C 3.612810 2.338419 3.611811 2.802064 3.142720 17 C 4.724158 1.343247 4.000295 4.126235 4.356226 18 C 5.642023 2.402799 3.561325 5.045001 5.309825 19 C 5.842727 3.592787 2.339821 4.874907 5.119867 20 C 5.124283 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225241 2.398609 3.203458 22 C 1.742210 5.013654 4.638872 2.912927 3.868703 23 C 1.714175 6.005177 7.030227 4.523074 5.440802 24 C 2.542454 6.113854 6.597548 4.952418 5.915276 25 C 3.988949 7.097417 7.629339 6.409298 7.373513 26 C 4.704784 8.064029 8.977461 7.375119 8.331297 27 C 6.080028 9.110947 10.008655 8.709573 9.670550 28 C 6.765879 9.304219 9.874189 9.180375 10.144013 29 C 6.299477 8.491369 8.672718 8.434109 9.383620 30 C 4.982987 7.358736 7.467244 7.048849 7.997613 31 C 8.196647 10.546364 11.124762 10.608455 11.571501 32 H 7.363334 6.705819 5.453951 4.593745 3.651420 33 H 7.417268 7.261189 2.767660 4.940304 4.603873 34 H 3.020686 2.591158 4.493312 2.425175 2.778112 35 H 6.287183 2.660312 4.490245 6.026173 6.334295 36 H 3.732908 5.618048 2.995910 3.325779 4.055102 37 H 2.445764 6.606328 8.069469 5.293593 6.157236 38 H 4.432044 8.174284 9.334621 7.230852 8.160632 39 H 6.776564 9.925175 11.030117 9.501260 10.452806 40 H 7.123156 8.894605 8.797380 9.049820 9.978158 41 H 4.920530 6.859656 6.529003 6.602164 7.518881 42 H 5.269693 6.508435 2.254378 3.352144 3.524806 43 H 4.697684 6.961449 3.828026 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149572 0.000000 10 N 15.665464 14.235331 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188091 14.596301 13 C 3.609606 2.432523 1.452940 4.917906 12.382540 14 C 4.478258 2.869540 2.437421 3.778570 11.382359 15 C 4.910346 3.726487 3.280992 3.577462 10.925797 16 C 5.525783 4.200929 4.192563 3.977530 11.034899 17 C 6.098553 5.142254 5.120019 4.764468 11.225843 18 C 6.359791 5.811036 5.489294 5.029873 11.069155 19 C 5.629124 5.334692 4.735789 4.991509 11.295046 20 C 4.744842 4.252470 3.528429 4.468577 11.369705 21 C 5.769972 4.327318 3.756563 2.409138 9.955585 22 C 7.077924 5.392146 5.045396 1.301677 8.877465 23 C 9.189881 7.256630 7.183226 2.307307 7.767044 24 C 9.292858 7.566015 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586944 2.459720 5.389567 26 C 11.798942 10.040420 9.745753 3.737200 4.831670 27 C 13.031118 11.342160 10.983384 4.876942 3.509229 28 C 13.200974 11.689025 11.194545 5.074826 2.595166 29 C 12.165529 10.800687 10.209811 4.230158 3.509776 30 C 10.840122 9.427252 8.869319 2.846663 4.832414 31 C 14.558299 13.094837 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146059 33 H 2.151142 3.228109 2.128609 7.335678 14.520028 34 H 5.849458 4.196173 4.458604 4.073004 11.134444 35 H 7.388246 6.890946 6.573347 5.481263 10.802793 36 H 6.017296 4.873333 4.030270 2.576583 9.736089 37 H 10.051689 8.035446 8.076281 3.350257 7.729689 38 H 11.845973 9.956112 9.789074 4.091134 5.632943 39 H 13.942456 12.180181 11.882164 5.839035 3.491988 40 H 12.478349 11.273563 10.588485 4.862998 3.493080 41 H 10.061600 8.801473 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172058 43 H 4.155992 2.792320 2.085213 5.150366 12.513582 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644957 4.113920 2.695956 1.577707 0.000000 16 C 5.021624 5.027141 3.890896 2.589625 1.476315 17 C 5.726000 5.711827 4.984420 3.826515 2.448320 18 C 6.289928 5.844771 5.306067 4.376215 2.812313 19 C 5.789546 4.943458 4.520923 3.906187 2.442495 20 C 4.864310 3.896228 3.188051 2.689843 1.467197 21 C 5.469970 4.785522 2.599136 1.467058 1.586588 22 C 6.606102 6.171736 3.887824 2.619373 2.679695 23 C 8.505249 8.404518 6.089240 4.792490 4.887787 24 C 8.791399 8.375732 6.050999 4.834616 4.712708 25 C 10.188740 9.646703 7.336811 6.189786 5.937503 26 C 11.279648 10.865039 8.500521 7.333142 7.178853 27 C 12.569212 12.057791 9.711618 8.584610 8.344288 28 C 12.872226 12.166012 9.907447 8.852446 8.462426 29 C 11.937533 11.099091 8.936303 7.939748 7.447093 30 C 10.574420 9.795808 7.607506 6.570262 6.118049 31 C 14.267236 13.502449 11.269562 10.247529 9.816365 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110605 5.455586 4.160108 2.758248 2.217531 35 H 7.341235 6.891678 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756760 2.175212 2.211894 37 H 9.280216 9.329026 7.030968 5.733315 5.866133 38 H 11.216718 10.978590 8.584618 7.387060 7.378416 39 H 13.423547 12.993920 10.616235 9.476015 9.294188 40 H 12.358487 11.378628 9.331429 8.420117 7.825710 41 H 9.895274 8.989976 6.913672 5.949704 5.388343 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075267 3.659970 2.644533 22 C 3.097979 4.146970 4.666205 4.600614 3.857443 23 C 4.748959 5.608748 6.341468 6.640808 6.123949 24 C 4.808868 5.543880 5.971877 6.149622 5.719503 25 C 6.040116 6.588648 6.824436 7.025608 6.758663 26 C 7.157956 7.707493 8.052533 8.349306 8.087573 27 C 8.343435 8.780430 8.991011 9.289914 9.131287 28 C 8.570305 8.887653 8.871282 9.091613 9.042235 29 C 7.671748 7.947164 7.782017 7.900394 7.883248 30 C 6.365346 6.746622 6.681976 6.777353 6.653778 31 C 9.925099 10.165375 10.063448 10.287645 10.313630 32 H 5.546286 6.172349 6.862301 6.520838 5.704339 33 H 5.512602 6.112435 6.000165 4.918106 3.920404 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394354 3.716514 2.708998 37 H 5.579953 6.385127 7.204794 7.609460 7.135623 38 H 7.262250 7.902805 8.427198 8.776948 8.434038 39 H 9.229296 9.676624 9.958009 10.307158 10.139909 40 H 8.128663 8.299166 7.947047 7.990250 8.070949 41 H 5.772416 6.112999 5.893456 5.864571 5.762557 42 H 4.309331 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453520 10.878665 33 H 5.002713 6.455977 8.792337 8.602987 9.779288 34 H 2.953046 3.062205 4.298927 4.661961 5.985748 35 H 4.925156 5.327580 6.757421 6.302691 6.966257 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147706 42 H 2.758860 4.154236 6.485830 6.219351 7.373297 43 H 3.083157 4.120394 6.095779 6.160558 7.452835 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597632 12.712128 11.339855 33 H 11.050668 12.175302 12.169566 11.034288 9.786163 34 H 6.959063 8.217553 8.618663 7.865118 6.540031 35 H 8.148013 8.965704 8.753380 7.673395 6.706325 36 H 6.255372 7.325714 7.328335 6.259445 4.971748 37 H 2.922494 4.252458 5.282278 5.303564 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784385 8.718153 7.449971 43 H 8.519367 9.748352 10.033692 9.152517 7.834431 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004976 5.503866 6.081073 0.000000 35 H 9.855074 7.875605 6.994336 4.191257 0.000000 36 H 8.646495 6.864667 4.863680 3.962582 5.180597 37 H 6.621880 9.745300 9.770693 5.004187 7.561225 38 H 4.582916 11.781661 11.257165 6.903992 8.592424 39 H 2.675719 14.045220 13.147579 9.022990 9.920024 40 H 2.676319 13.173745 11.220494 8.446103 7.760151 41 H 4.595836 10.704772 8.914387 6.102960 5.948018 42 H 11.093314 5.195741 2.573333 4.785474 6.273274 43 H 11.398785 4.810915 3.530611 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591577 2.279650 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591363 6.321155 4.956601 4.303257 0.000000 41 H 4.195521 4.776354 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824415 10.690396 8.998543 43 H 3.228094 6.971486 8.519754 10.598534 9.611416 41 42 43 41 H 0.000000 42 H 6.658473 0.000000 43 H 7.237097 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198495966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857002479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 728 585. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001266 -0.000000307 -0.000000111 2 9 -0.000000164 -0.000001635 0.000000090 3 9 -0.000001144 0.000001122 -0.000000008 4 8 0.000001102 0.000000655 -0.000000106 5 1 0.000001186 0.000000797 -0.000000105 6 7 0.000000126 0.000001939 -0.000000012 7 7 0.000000692 0.000001539 -0.000000163 8 7 0.000000197 0.000001781 -0.000000066 9 7 0.000000025 -0.000000103 0.000000121 10 7 -0.000000904 -0.000002004 0.000000035 11 6 0.000000568 0.000001560 -0.000000066 12 6 -0.000000126 0.000002101 0.000000042 13 6 0.000000216 0.000001707 -0.000000017 14 6 0.000000302 0.000000744 -0.000000117 15 6 -0.000000080 0.000000291 0.000000084 16 6 -0.000000029 -0.000000520 -0.000000023 17 6 -0.000000714 -0.000000934 -0.000000007 18 6 -0.000001155 -0.000000763 0.000000206 19 6 -0.000001577 -0.000000301 0.000000151 20 6 -0.000001162 0.000000614 0.000000082 21 6 0.000000063 0.000000572 -0.000000028 22 6 0.000000393 0.000000032 -0.000000084 23 6 0.000001243 -0.000000649 -0.000000099 24 6 0.000000467 -0.000000622 -0.000000026 25 6 0.000000201 -0.000000867 -0.000000013 26 6 0.000000677 -0.000001183 -0.000000135 27 6 0.000000330 -0.000001647 -0.000000054 28 6 -0.000000352 -0.000001505 -0.000000064 29 6 -0.000000763 -0.000000994 -0.000000001 30 6 -0.000000543 -0.000000912 0.000000035 31 6 -0.000000816 -0.000001556 0.000000422 32 1 0.000000995 0.000001447 -0.000000128 33 1 -0.000000707 0.000002364 0.000000039 34 1 0.000000581 -0.000000677 -0.000000054 35 1 -0.000001634 -0.000001351 0.000000197 36 1 -0.000000382 0.000000931 0.000000039 37 1 0.000001659 -0.000001035 -0.000000153 38 1 0.000001231 -0.000001264 -0.000000096 39 1 0.000000696 -0.000001767 -0.000000021 40 1 -0.000001431 -0.000001009 0.000000187 41 1 -0.000000900 -0.000000530 0.000000118 42 1 -0.000000312 0.000001909 -0.000000003 43 1 0.000000677 0.000002027 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000880 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 0.000000065 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 92 DE= 5.46D-12 DEPred=-6.70D-12 R=-8.15D-01 Trust test=-8.15D-01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00231 0.00267 0.00930 0.01049 Eigenvalues --- 0.01211 0.01462 0.01574 0.01588 0.01792 Eigenvalues --- 0.01859 0.01872 0.01980 0.02057 0.02085 Eigenvalues --- 0.02104 0.02149 0.02158 0.02180 0.02201 Eigenvalues --- 0.02202 0.02212 0.02234 0.02278 0.02355 Eigenvalues --- 0.02453 0.02509 0.02599 0.02604 0.02786 Eigenvalues --- 0.02839 0.03627 0.04899 0.05263 0.05662 Eigenvalues --- 0.05914 0.06172 0.06666 0.07302 0.07671 Eigenvalues --- 0.08296 0.08953 0.09497 0.09967 0.12408 Eigenvalues --- 0.13084 0.14494 0.15698 0.15893 0.15965 Eigenvalues --- 0.16001 0.16008 0.16020 0.16063 0.16100 Eigenvalues --- 0.16681 0.17687 0.18230 0.19907 0.21278 Eigenvalues --- 0.22000 0.22311 0.22781 0.22969 0.23882 Eigenvalues --- 0.24156 0.24288 0.24559 0.24832 0.25006 Eigenvalues --- 0.25012 0.25374 0.25986 0.27024 0.28126 Eigenvalues --- 0.28443 0.30002 0.30776 0.30894 0.31893 Eigenvalues --- 0.32392 0.33239 0.34411 0.34830 0.35006 Eigenvalues --- 0.35047 0.35222 0.35265 0.35369 0.35420 Eigenvalues --- 0.35440 0.35510 0.35680 0.35713 0.35777 Eigenvalues --- 0.35989 0.36043 0.36494 0.40461 0.40670 Eigenvalues --- 0.42230 0.42561 0.43710 0.45830 0.46597 Eigenvalues --- 0.46682 0.47847 0.48691 0.48908 0.49991 Eigenvalues --- 0.50773 0.51213 0.52235 0.53039 0.53713 Eigenvalues --- 0.54894 0.56786 0.57765 0.58452 0.63736 Eigenvalues --- 0.66175 0.67691 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.40664883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37214 0.62786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.103538D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728621 5.240393 7.314394 2 9 0 -1.080634 8.017077 3.886981 3 9 0 3.943608 9.708299 4.068823 4 8 0 3.113799 5.632460 4.849647 5 1 0 3.281602 5.418360 3.910217 6 7 0 5.204499 7.488163 0.927164 7 7 0 4.348020 6.049861 2.433586 8 7 0 4.956674 7.084291 3.061657 9 7 0 2.067637 7.504428 8.474066 10 7 0 -0.542194 9.411714 15.372998 11 6 0 4.520759 6.341026 1.156788 12 6 0 5.456265 7.929058 2.149076 13 6 0 4.961087 7.153293 4.512950 14 6 0 3.563057 6.915946 5.054271 15 6 0 2.450665 8.030459 4.956278 16 6 0 1.092898 7.559622 4.618210 17 6 0 0.153871 8.435528 4.211344 18 6 0 0.396599 9.854044 4.352577 19 6 0 1.686364 10.264966 4.332895 20 6 0 2.694070 9.394443 4.473613 21 6 0 3.120408 7.537269 6.307378 22 6 0 2.339109 6.871205 7.369669 23 6 0 1.068053 5.464922 8.880162 24 6 0 1.346602 6.719941 9.346405 25 6 0 0.942619 7.281766 10.650066 26 6 0 0.409611 6.470478 11.659747 27 6 0 0.023997 7.013117 12.874830 28 6 0 0.173787 8.386756 13.098857 29 6 0 0.711813 9.207162 12.101279 30 6 0 1.091815 8.653218 10.888923 31 6 0 -0.222083 8.953560 14.356565 32 1 0 4.140559 5.702645 0.372669 33 1 0 5.982652 8.833438 2.414486 34 1 0 0.856273 6.508220 4.715136 35 1 0 -0.442601 10.492112 4.624797 36 1 0 3.766589 8.309364 6.712133 37 1 0 0.510224 4.672846 9.357713 38 1 0 0.301934 5.402392 11.507403 39 1 0 -0.386392 6.377726 13.651192 40 1 0 0.828484 10.270492 12.276977 41 1 0 1.508830 9.282361 10.111858 42 1 0 5.361591 8.118924 4.807350 43 1 0 5.603856 6.362652 4.907870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949964 5.304366 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745910 5.077693 4.343614 0.978021 0.000000 6 N 7.611235 6.967293 4.048318 4.816694 4.108555 7 N 5.598104 5.954207 4.027620 2.744973 1.927817 8 N 5.648544 6.164441 2.987658 2.949731 2.510228 9 N 2.566247 5.587107 5.270909 4.211311 5.162762 10 N 9.354017 11.582898 12.165310 11.763927 12.726494 11 C 6.850075 6.452806 4.489051 4.014824 3.157244 12 C 6.914098 6.764548 3.023121 4.249070 3.759572 13 C 4.685734 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913138 2.985492 1.375151 1.905477 15 C 3.723778 3.689667 2.414871 2.490285 2.933899 16 C 3.612807 2.338419 3.611812 2.802063 3.142719 17 C 4.724156 1.343247 4.000296 4.126233 4.356223 18 C 5.642022 2.402799 3.561325 5.045001 5.309823 19 C 5.842726 3.592787 2.339821 4.874907 5.119866 20 C 5.124281 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225237 2.398608 3.203458 22 C 1.742210 5.013659 4.638868 2.912927 3.868703 23 C 1.714175 6.005181 7.030224 4.523074 5.440802 24 C 2.542454 6.113865 6.597545 4.952417 5.915276 25 C 3.988949 7.097433 7.629335 6.409298 7.373513 26 C 4.704784 8.064037 8.977458 7.375118 8.331297 27 C 6.080028 9.110959 10.008652 8.709572 9.670549 28 C 6.765879 9.304240 9.874185 9.180375 10.144013 29 C 6.299478 8.491398 8.672714 8.434109 9.383620 30 C 4.982987 7.358764 7.467241 7.048848 7.997613 31 C 8.196648 10.546388 11.124758 10.608455 11.571501 32 H 7.363332 6.705806 5.453954 4.593745 3.651420 33 H 7.417267 7.261177 2.767655 4.940303 4.603873 34 H 3.020681 2.591158 4.493313 2.425175 2.778112 35 H 6.287184 2.660311 4.490245 6.026173 6.334293 36 H 3.732909 5.618050 2.995904 3.325779 4.055102 37 H 2.445763 6.606331 8.069465 5.293593 6.157235 38 H 4.432043 8.174282 9.334618 7.230853 8.160632 39 H 6.776564 9.925182 11.030114 9.501260 10.452806 40 H 7.123157 8.894640 8.797377 9.049819 9.978158 41 H 4.920530 6.859690 6.528999 6.602164 7.518881 42 H 5.269694 6.508434 2.254376 3.352143 3.524806 43 H 4.697687 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618407 6.149571 0.000000 10 N 15.665461 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400106 12 C 1.323194 2.200122 1.340159 7.188089 14.596298 13 C 3.609606 2.432523 1.452940 4.917905 12.382537 14 C 4.478257 2.869540 2.437421 3.778570 11.382358 15 C 4.910341 3.726487 3.280991 3.577465 10.925801 16 C 5.525775 4.200926 4.192560 3.977535 11.034910 17 C 6.098540 5.142249 5.120013 4.764478 11.225862 18 C 6.359776 5.811030 5.489288 5.029884 11.069177 19 C 5.629113 5.334689 4.735785 4.991517 11.295061 20 C 4.744836 4.252470 3.528427 4.468579 11.369710 21 C 5.769970 4.327318 3.756563 2.409138 9.955585 22 C 7.077921 5.392146 5.045396 1.301677 8.877465 23 C 9.189879 7.256630 7.183226 2.307307 7.767045 24 C 9.292856 7.566016 7.256958 1.377057 6.865349 25 C 10.617959 8.979137 8.586943 2.459719 5.389567 26 C 11.798940 10.040420 9.745753 3.737200 4.831671 27 C 13.031117 11.342161 10.983384 4.876943 3.509229 28 C 13.200972 11.689025 11.194543 5.074826 2.595166 29 C 12.165526 10.800687 10.209808 4.230157 3.509776 30 C 10.840119 9.427252 8.869316 2.846661 4.832415 31 C 14.558297 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146060 33 H 2.151142 3.228109 2.128609 7.335675 14.520023 34 H 5.849452 4.196172 4.458602 4.073007 11.134452 35 H 7.388230 6.890940 6.573341 5.481279 10.802824 36 H 6.017294 4.873334 4.030270 2.576581 9.736087 37 H 10.051686 8.035446 8.076281 3.350257 7.729690 38 H 11.845972 9.956113 9.789076 4.091136 5.632943 39 H 13.942454 12.180182 11.882165 5.839036 3.491988 40 H 12.478346 11.273562 10.588481 4.862996 3.493080 41 H 10.061596 8.801472 8.150121 2.481063 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172054 43 H 4.155994 2.792319 2.085213 5.150365 12.513578 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644954 4.113916 2.695956 1.577707 0.000000 16 C 5.021618 5.027134 3.890896 2.589624 1.476315 17 C 5.725990 5.711817 4.984418 3.826515 2.448320 18 C 6.289917 5.844759 5.306066 4.376215 2.812313 19 C 5.789539 4.943449 4.520923 3.906187 2.442496 20 C 4.864307 3.896223 3.188052 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606101 6.171734 3.887825 2.619373 2.679696 23 C 8.505248 8.404517 6.089240 4.792490 4.887787 24 C 8.791398 8.375730 6.050999 4.834616 4.712709 25 C 10.188739 9.646701 7.336810 6.189786 5.937505 26 C 11.279647 10.865038 8.500522 7.333142 7.178854 27 C 12.569211 12.057789 9.711619 8.584610 8.344289 28 C 12.872225 12.166009 9.907445 8.852446 8.462429 29 C 11.937532 11.099086 8.936299 7.939747 7.447098 30 C 10.574420 9.795804 7.607501 6.570260 6.118054 31 C 14.267235 13.502446 11.269559 10.247528 9.816369 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061980 4.424977 34 H 5.110601 5.455582 4.160107 2.758248 2.217531 35 H 7.341223 6.891667 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756761 2.175212 2.211893 37 H 9.280215 9.329025 7.030969 5.733315 5.866132 38 H 11.216717 10.978591 8.584622 7.387062 7.378416 39 H 13.423546 12.993920 10.616237 9.476016 9.294189 40 H 12.358487 11.378622 9.331422 8.420115 7.825717 41 H 9.895274 8.989971 6.913666 5.949702 5.388350 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075270 3.659972 2.644533 22 C 3.097980 4.146974 4.666210 4.600618 3.857443 23 C 4.748960 5.608752 6.341472 6.640811 6.123948 24 C 4.808873 5.543889 5.971887 6.149628 5.719505 25 C 6.040122 6.588660 6.824450 7.025617 6.758665 26 C 7.157958 7.707499 8.052542 8.349312 8.087574 27 C 8.343440 8.780439 8.991023 9.289922 9.131289 28 C 8.570314 8.887670 8.871302 9.091626 9.042239 29 C 7.671761 7.947188 7.782043 7.900410 7.883254 30 C 6.365359 6.746644 6.682001 6.777369 6.653784 31 C 9.925109 10.165393 10.063470 10.287659 10.313635 32 H 5.546280 6.172338 6.862289 6.520831 5.704336 33 H 5.512595 6.112424 6.000152 4.918095 3.920397 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395634 4.394358 3.716516 2.708997 37 H 5.579953 6.385130 7.204798 7.609462 7.135622 38 H 7.262248 7.902804 8.427200 8.776949 8.434037 39 H 9.229298 9.676630 9.958017 10.307163 10.139910 40 H 8.128680 8.299195 7.947079 7.990271 8.070957 41 H 5.772434 6.113028 5.893488 5.864592 5.762565 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295023 7.319068 9.048439 9.453519 10.878664 33 H 5.002710 6.455974 8.792335 8.602985 9.779285 34 H 2.953046 3.062206 4.298926 4.661964 5.985752 35 H 4.925160 5.327588 6.757429 6.302706 6.966277 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738097 2.162765 39 H 8.220328 6.865086 5.070635 4.653124 3.404455 40 H 6.954102 6.157825 5.889757 4.632829 3.404753 41 H 4.485153 3.744681 4.035369 2.679222 2.147706 42 H 2.758860 4.154236 6.485831 6.219350 7.373295 43 H 3.083158 4.120395 6.095780 6.160558 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597632 12.712129 11.339856 33 H 11.050666 12.175300 12.169561 11.034281 9.786156 34 H 6.959063 8.217555 8.618670 7.865129 6.540042 35 H 8.148026 8.965721 8.753408 7.673431 6.706358 36 H 6.255373 7.325714 7.328333 6.259440 4.971743 37 H 2.922493 4.252457 5.282279 5.303565 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736372 9.784382 8.718147 7.449966 43 H 8.519370 9.748353 10.033689 9.152511 7.834425 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004984 5.503862 6.081068 0.000000 35 H 9.855104 7.875592 6.994323 4.191257 0.000000 36 H 8.646493 6.864666 4.863677 3.962582 5.180603 37 H 6.621881 9.745298 9.770691 5.004185 7.561232 38 H 4.582916 11.781659 11.257166 6.903987 8.592429 39 H 2.675719 14.045219 13.147578 9.022990 9.920037 40 H 2.676320 13.173747 11.220486 8.446117 7.760195 41 H 4.595836 10.704773 8.914379 6.102975 5.948060 42 H 11.093311 5.195741 2.573334 4.785474 6.273276 43 H 11.398781 4.810914 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591581 2.279646 0.000000 39 H 8.314386 4.705793 2.453752 0.000000 40 H 6.591356 6.321157 4.956601 4.303257 0.000000 41 H 4.195513 4.776356 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824420 10.690398 8.998534 43 H 3.228096 6.971488 8.519760 10.598537 9.611406 41 42 43 41 H 0.000000 42 H 6.658465 0.000000 43 H 7.237087 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197791022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856297544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2232 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3306 1201. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001322 -0.000000223 -0.000000126 2 9 -0.000000399 -0.000001685 0.000000009 3 9 -0.000001266 0.000001146 0.000000088 4 8 0.000001105 0.000000642 -0.000000090 5 1 0.000001196 0.000000785 -0.000000142 6 7 0.000000013 0.000001957 -0.000000032 7 7 0.000000831 0.000001489 -0.000000123 8 7 0.000000240 0.000001813 -0.000000060 9 7 0.000000116 -0.000000223 -0.000000200 10 7 -0.000000955 -0.000001939 0.000000148 11 6 0.000000598 0.000001563 -0.000000122 12 6 -0.000000217 0.000002088 0.000000106 13 6 0.000000223 0.000001693 -0.000000045 14 6 0.000000248 0.000000874 -0.000000087 15 6 -0.000000373 0.000000266 0.000000013 16 6 -0.000000023 -0.000000389 -0.000000011 17 6 -0.000000176 -0.000001132 0.000000169 18 6 -0.000001462 -0.000000882 0.000000132 19 6 -0.000001527 0.000000040 0.000000101 20 6 -0.000000822 0.000000266 0.000000122 21 6 -0.000000013 0.000000540 0.000000081 22 6 0.000000428 0.000000190 0.000000034 23 6 0.000001204 -0.000000792 -0.000000113 24 6 0.000000525 -0.000000506 -0.000000066 25 6 0.000000195 -0.000000855 0.000000031 26 6 0.000000654 -0.000001240 0.000000000 27 6 0.000000389 -0.000001327 0.000000046 28 6 -0.000000394 -0.000001447 0.000000067 29 6 -0.000000929 -0.000001148 0.000000231 30 6 -0.000000578 -0.000000790 0.000000075 31 6 -0.000000647 -0.000001797 -0.000000086 32 1 0.000001003 0.000001441 -0.000000126 33 1 -0.000000721 0.000002380 0.000000038 34 1 0.000000599 -0.000000519 -0.000000068 35 1 -0.000001620 -0.000001314 0.000000199 36 1 -0.000000395 0.000000875 0.000000009 37 1 0.000001614 -0.000001086 -0.000000114 38 1 0.000001266 -0.000001309 -0.000000110 39 1 0.000000743 -0.000001776 -0.000000061 40 1 -0.000001457 -0.000001047 0.000000133 41 1 -0.000000914 -0.000000527 0.000000065 42 1 -0.000000326 0.000001885 -0.000000011 43 1 0.000000701 0.000002022 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000883 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 0.000000039 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 93 Trust test= 0.00D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00195 0.00263 0.00925 0.01042 Eigenvalues --- 0.01179 0.01455 0.01570 0.01586 0.01792 Eigenvalues --- 0.01853 0.01873 0.01961 0.02057 0.02078 Eigenvalues --- 0.02103 0.02149 0.02157 0.02174 0.02196 Eigenvalues --- 0.02201 0.02212 0.02233 0.02274 0.02347 Eigenvalues --- 0.02452 0.02510 0.02591 0.02602 0.02755 Eigenvalues --- 0.02830 0.03589 0.04714 0.05260 0.05661 Eigenvalues --- 0.05876 0.06157 0.06650 0.07249 0.07701 Eigenvalues --- 0.08301 0.08800 0.09373 0.09994 0.12290 Eigenvalues --- 0.13011 0.14244 0.15707 0.15891 0.15964 Eigenvalues --- 0.16000 0.16006 0.16019 0.16062 0.16101 Eigenvalues --- 0.16704 0.17722 0.18203 0.19959 0.21298 Eigenvalues --- 0.22004 0.22319 0.22780 0.22959 0.23895 Eigenvalues --- 0.24101 0.24302 0.24471 0.24845 0.24996 Eigenvalues --- 0.25015 0.25366 0.25976 0.26975 0.28162 Eigenvalues --- 0.28419 0.29688 0.30632 0.31077 0.31899 Eigenvalues --- 0.32381 0.33231 0.34394 0.34825 0.35007 Eigenvalues --- 0.35051 0.35222 0.35272 0.35367 0.35421 Eigenvalues --- 0.35440 0.35512 0.35677 0.35692 0.35779 Eigenvalues --- 0.35990 0.36043 0.36447 0.40438 0.40815 Eigenvalues --- 0.42287 0.42564 0.43763 0.45819 0.46439 Eigenvalues --- 0.46649 0.47835 0.48590 0.48717 0.49971 Eigenvalues --- 0.50546 0.51131 0.52342 0.53046 0.53690 Eigenvalues --- 0.54972 0.56751 0.57691 0.58396 0.63781 Eigenvalues --- 0.66341 0.67599 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.15012857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82511 0.17489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.645573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728635 5.240387 7.314397 2 9 0 -1.080641 8.017094 3.887018 3 9 0 3.943607 9.708294 4.068806 4 8 0 3.113796 5.632458 4.849642 5 1 0 3.281591 5.418362 3.910209 6 7 0 5.204512 7.488155 0.927158 7 7 0 4.348005 6.049866 2.433577 8 7 0 4.956672 7.084288 3.061650 9 7 0 2.067640 7.504426 8.474064 10 7 0 -0.542217 9.411721 15.372984 11 6 0 4.520753 6.341028 1.156780 12 6 0 5.456281 7.929046 2.149071 13 6 0 4.961087 7.153288 4.512944 14 6 0 3.563057 6.915943 5.054267 15 6 0 2.450669 8.030459 4.956281 16 6 0 1.092898 7.559628 4.618221 17 6 0 0.153868 8.435539 4.211371 18 6 0 0.396603 9.854054 4.352611 19 6 0 1.686369 10.264969 4.332915 20 6 0 2.694074 9.394443 4.473616 21 6 0 3.120415 7.537265 6.307377 22 6 0 2.339117 6.871201 7.369668 23 6 0 1.068064 5.464917 8.880164 24 6 0 1.346607 6.719939 9.346404 25 6 0 0.942619 7.281766 10.650063 26 6 0 0.409628 6.470475 11.659750 27 6 0 0.024008 7.013116 12.874830 28 6 0 0.173776 8.386759 13.098848 29 6 0 0.711786 9.207167 12.101263 30 6 0 1.091794 8.653222 10.888910 31 6 0 -0.222101 8.953565 14.356553 32 1 0 4.140545 5.702654 0.372660 33 1 0 5.982682 8.833418 2.414483 34 1 0 0.856271 6.508225 4.715142 35 1 0 -0.442591 10.492123 4.624848 36 1 0 3.766601 8.309356 6.712132 37 1 0 0.510236 4.672841 9.357716 38 1 0 0.301969 5.402386 11.507413 39 1 0 -0.386369 6.377723 13.651197 40 1 0 0.828439 10.270500 12.276953 41 1 0 1.508797 9.282366 10.111839 42 1 0 5.361593 8.118919 4.807344 43 1 0 5.603855 6.362646 4.907862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229632 0.000000 3 F 5.949971 5.304363 0.000000 4 O 2.854367 4.920003 4.232107 0.000000 5 H 3.745910 5.077697 4.343608 0.978021 0.000000 6 N 7.611242 6.967331 4.048314 4.816699 4.108560 7 N 5.598103 5.954214 4.027605 2.744971 1.927817 8 N 5.648544 6.164455 2.987653 2.949731 2.510230 9 N 2.566247 5.587082 5.270919 4.211311 5.162762 10 N 9.354016 11.582845 12.165320 11.763928 12.726493 11 C 6.850079 6.452829 4.489039 4.014826 3.157247 12 C 6.914103 6.764581 3.023125 4.249075 3.759577 13 C 4.685731 6.135178 2.785781 2.416355 2.488767 14 C 3.358687 4.913139 2.985494 1.375151 1.905476 15 C 3.723781 3.689667 2.414872 2.490284 2.933896 16 C 3.612811 2.338419 3.611810 2.802065 3.142718 17 C 4.724157 1.343247 4.000294 4.126236 4.356226 18 C 5.642021 2.402799 3.561324 5.045002 5.309824 19 C 5.842726 3.592786 2.339821 4.874907 5.119865 20 C 5.124285 4.060746 1.350447 3.803958 4.058550 21 C 2.868238 4.872088 3.225246 2.398609 3.203457 22 C 1.742210 5.013648 4.638877 2.912928 3.868702 23 C 1.714175 6.005168 7.030232 4.523074 5.440802 24 C 2.542454 6.113840 6.597554 4.952418 5.915275 25 C 3.988949 7.097398 7.629345 6.409299 7.373513 26 C 4.704784 8.064012 8.977467 7.375119 8.331297 27 C 6.080028 9.110927 10.008662 8.709573 9.670549 28 C 6.765879 9.304194 9.874196 9.180375 10.144012 29 C 6.299477 8.491341 8.672725 8.434110 9.383619 30 C 4.982986 7.358711 7.467251 7.048849 7.997612 31 C 8.196647 10.546337 11.124769 10.608455 11.571500 32 H 7.363336 6.705828 5.453938 4.593747 3.651421 33 H 7.417273 7.261217 2.767674 4.940308 4.603878 34 H 3.020688 2.591158 4.493310 2.425176 2.778110 35 H 6.287179 2.660313 4.490245 6.026173 6.334294 36 H 3.732908 5.618045 2.995919 3.325779 4.055102 37 H 2.445764 6.606320 8.069473 5.293593 6.157235 38 H 4.432043 8.174272 9.334627 7.230853 8.160632 39 H 6.776564 9.925157 11.030123 9.501261 10.452806 40 H 7.123156 8.894573 8.797388 9.049820 9.978156 41 H 4.920529 6.859628 6.529010 6.602165 7.518879 42 H 5.269691 6.508436 2.254381 3.352144 3.524807 43 H 4.697681 6.961452 3.828028 2.595566 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618405 6.149572 0.000000 10 N 15.665468 14.235329 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188096 14.596307 13 C 3.609606 2.432524 1.452940 4.917906 12.382542 14 C 4.478262 2.869537 2.437421 3.778571 11.382360 15 C 4.910354 3.726481 3.280993 3.577460 10.925793 16 C 5.525797 4.200925 4.192567 3.977523 11.034889 17 C 6.098573 5.142253 5.120025 4.764457 11.225822 18 C 6.359811 5.811033 5.489300 5.029860 11.069131 19 C 5.629139 5.334686 4.735792 4.991501 11.295032 20 C 4.744850 4.252463 3.528429 4.468575 11.369701 21 C 5.769977 4.327315 3.756564 2.409138 9.955586 22 C 7.077928 5.392144 5.045396 1.301677 8.877465 23 C 9.189886 7.256629 7.183226 2.307308 7.767044 24 C 9.292863 7.566013 7.256959 1.377057 6.865349 25 C 10.617966 8.979135 8.586945 2.459720 5.389567 26 C 11.798946 10.040418 9.745753 3.737199 4.831670 27 C 13.031123 11.342159 10.983385 4.876942 3.509229 28 C 13.200979 11.689022 11.194546 5.074826 2.595166 29 C 12.165534 10.800684 10.209812 4.230158 3.509776 30 C 10.840127 9.427249 8.869320 2.846663 4.832414 31 C 14.558304 13.094834 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146058 33 H 2.151143 3.228109 2.128609 7.335686 14.520038 34 H 5.849470 4.196169 4.458607 4.072999 11.134435 35 H 7.388268 6.890944 6.573353 5.481246 10.802760 36 H 6.017299 4.873331 4.030270 2.576584 9.736092 37 H 10.051693 8.035445 8.076281 3.350258 7.729689 38 H 11.845977 9.956111 9.789074 4.091134 5.632943 39 H 13.942460 12.180180 11.882164 5.839035 3.491988 40 H 12.478354 11.273559 10.588487 4.862998 3.493080 41 H 10.061604 8.801469 8.150126 2.481065 5.648277 42 H 3.934257 3.308036 2.069268 4.967148 12.172061 43 H 4.155990 2.792325 2.085213 5.150366 12.513586 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612594 1.517843 0.000000 15 C 4.644957 4.113929 2.695955 1.577706 0.000000 16 C 5.021629 5.027155 3.890897 2.589625 1.476315 17 C 5.726009 5.711847 4.984422 3.826515 2.448320 18 C 6.289936 5.844791 5.306068 4.376214 2.812313 19 C 5.789549 4.943475 4.520923 3.906186 2.442494 20 C 4.864309 3.896240 3.188051 2.689843 1.467197 21 C 5.469971 4.785527 2.599135 1.467058 1.586588 22 C 6.606104 6.171741 3.887824 2.619373 2.679695 23 C 8.505251 8.404522 6.089239 4.792490 4.887787 24 C 8.791400 8.375737 6.050999 4.834616 4.712706 25 C 10.188741 9.646708 7.336812 6.189786 5.937500 26 C 11.279650 10.865043 8.500521 7.333142 7.178851 27 C 12.569213 12.057796 9.711619 8.584610 8.344285 28 C 12.872226 12.166017 9.907449 8.852447 8.462422 29 C 11.937533 11.099097 8.936306 7.939749 7.447088 30 C 10.574420 9.795814 7.607508 6.570262 6.118045 31 C 14.267236 13.502454 11.269564 10.247529 9.816361 32 H 1.080243 3.137455 4.463136 4.870627 5.411464 33 H 3.151358 1.079550 2.875766 4.061989 4.424997 34 H 5.110609 5.455598 4.160108 2.758248 2.217531 35 H 7.341244 6.891699 6.352958 5.386899 3.813212 36 H 5.941800 4.880694 2.756758 2.175212 2.211894 37 H 9.280218 9.329030 7.030968 5.733315 5.866133 38 H 11.216720 10.978594 8.584616 7.387060 7.378416 39 H 13.423549 12.993925 10.616236 9.476015 9.294186 40 H 12.358486 11.378635 9.331432 8.420118 7.825705 41 H 9.895273 8.989983 6.913676 5.949705 5.388338 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741729 4.075264 3.659967 2.644534 22 C 3.097976 4.146964 4.666198 4.600610 3.857443 23 C 4.748956 5.608742 6.341461 6.640804 6.123949 24 C 4.808862 5.543869 5.971864 6.149614 5.719502 25 C 6.040108 6.588632 6.824419 7.025598 6.758661 26 C 7.157949 7.707480 8.052519 8.349298 8.087571 27 C 8.343428 8.780415 8.990994 9.289904 9.131285 28 C 8.570295 8.887633 8.871261 9.091600 9.042232 29 C 7.671736 7.947143 7.781993 7.900379 7.883244 30 C 6.365335 6.746601 6.681953 6.777339 6.653774 31 C 9.925089 10.165354 10.063426 10.287631 10.313627 32 H 5.546288 6.172354 6.862306 6.520838 5.704335 33 H 5.512621 6.112461 6.000193 4.918132 3.920423 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395630 4.394350 3.716511 2.709000 37 H 5.579950 6.385121 7.204788 7.609456 7.135623 38 H 7.262246 7.902796 8.427188 8.776942 8.434038 39 H 9.229289 9.676611 9.957993 10.307149 10.139908 40 H 8.128649 8.299142 7.947019 7.990233 8.070944 41 H 5.772403 6.112976 5.893430 5.864555 5.762552 42 H 4.309331 5.251269 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319070 9.048441 9.453520 10.878664 33 H 5.002720 6.455984 8.792343 8.602994 9.779296 34 H 2.953046 3.062204 4.298925 4.661956 5.985741 35 H 4.925150 5.327571 6.757410 6.302674 6.966234 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220327 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219351 7.373297 43 H 3.083155 4.120393 6.095778 6.160558 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597630 12.712125 11.339853 33 H 11.050674 12.175310 12.169575 11.034298 9.786173 34 H 6.959058 8.217547 8.618654 7.865108 6.540022 35 H 8.147993 8.965680 8.753350 7.673361 6.706294 36 H 6.255372 7.325715 7.328337 6.259448 4.971752 37 H 2.922494 4.252458 5.282277 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736373 9.784387 8.718156 7.449974 43 H 8.519368 9.748353 10.033695 9.152522 7.834435 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004967 5.503868 6.081089 0.000000 35 H 9.855043 7.875612 6.994365 4.191257 0.000000 36 H 8.646498 6.864666 4.863686 3.962582 5.180591 37 H 6.621879 9.745302 9.770699 5.004185 7.561215 38 H 4.582916 11.781663 11.257169 6.903990 8.592409 39 H 2.675719 14.045221 13.147585 9.022985 9.920002 40 H 2.676319 13.173742 11.220506 8.446092 7.760113 41 H 4.595836 10.704768 8.914398 6.102949 5.947983 42 H 11.093316 5.195740 2.573333 4.785474 6.273273 43 H 11.398789 4.810918 3.530603 4.753724 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591576 2.279651 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591367 6.321154 4.956601 4.303256 0.000000 41 H 4.195526 4.776353 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824414 10.690396 8.998547 43 H 3.228091 6.971485 8.519752 10.598534 9.611422 41 42 43 41 H 0.000000 42 H 6.658477 0.000000 43 H 7.237102 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199839006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858345501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2651 2491. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001255 -0.000000299 -0.000000112 2 9 -0.000000164 -0.000001621 0.000000056 3 9 -0.000001079 0.000001169 0.000000107 4 8 0.000001024 0.000000634 -0.000000120 5 1 0.000001209 0.000000778 -0.000000122 6 7 -0.000000035 0.000002045 -0.000000065 7 7 0.000000927 0.000001416 -0.000000101 8 7 0.000000200 0.000001734 0.000000012 9 7 0.000000051 -0.000000071 0.000000129 10 7 -0.000000962 -0.000001919 0.000000201 11 6 0.000000649 0.000001617 -0.000000048 12 6 -0.000000272 0.000002102 -0.000000031 13 6 0.000000300 0.000001668 -0.000000115 14 6 0.000000430 0.000000816 -0.000000081 15 6 -0.000000234 0.000000205 0.000000026 16 6 0.000000049 -0.000000552 0.000000082 17 6 -0.000000754 -0.000000918 0.000000003 18 6 -0.000001231 -0.000000830 0.000000124 19 6 -0.000001500 -0.000000187 0.000000142 20 6 -0.000001158 0.000000540 0.000000086 21 6 0.000000044 0.000000584 -0.000000018 22 6 0.000000381 0.000000009 -0.000000075 23 6 0.000001217 -0.000000675 -0.000000119 24 6 0.000000479 -0.000000649 -0.000000042 25 6 0.000000193 -0.000000915 -0.000000016 26 6 0.000000651 -0.000001231 -0.000000051 27 6 0.000000366 -0.000001460 -0.000000029 28 6 -0.000000434 -0.000001342 0.000000209 29 6 -0.000000868 -0.000001122 0.000000169 30 6 -0.000000543 -0.000000780 0.000000072 31 6 -0.000000616 -0.000001841 -0.000000180 32 1 0.000001005 0.000001444 -0.000000118 33 1 -0.000000753 0.000002395 0.000000028 34 1 0.000000576 -0.000000653 -0.000000032 35 1 -0.000001643 -0.000001334 0.000000142 36 1 -0.000000391 0.000000942 0.000000029 37 1 0.000001671 -0.000001016 -0.000000158 38 1 0.000001231 -0.000001258 -0.000000108 39 1 0.000000711 -0.000001777 -0.000000061 40 1 -0.000001415 -0.000001039 0.000000149 41 1 -0.000000892 -0.000000535 0.000000099 42 1 -0.000000320 0.000001895 0.000000006 43 1 0.000000642 0.000002029 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 94 DE= 2.27D-11 DEPred=-3.65D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00173 0.00316 0.00945 0.01054 Eigenvalues --- 0.01222 0.01466 0.01575 0.01596 0.01791 Eigenvalues --- 0.01857 0.01871 0.01985 0.02058 0.02083 Eigenvalues --- 0.02104 0.02149 0.02158 0.02181 0.02201 Eigenvalues --- 0.02212 0.02219 0.02234 0.02277 0.02350 Eigenvalues --- 0.02452 0.02515 0.02599 0.02611 0.02799 Eigenvalues --- 0.02847 0.03629 0.04906 0.05297 0.05620 Eigenvalues --- 0.05894 0.06195 0.06647 0.07294 0.07707 Eigenvalues --- 0.08295 0.08977 0.09411 0.09942 0.12417 Eigenvalues --- 0.13067 0.14515 0.15734 0.15893 0.15965 Eigenvalues --- 0.16001 0.16008 0.16020 0.16068 0.16109 Eigenvalues --- 0.16693 0.17698 0.18229 0.20006 0.21330 Eigenvalues --- 0.22011 0.22421 0.22848 0.22965 0.23893 Eigenvalues --- 0.24149 0.24307 0.24547 0.24796 0.25008 Eigenvalues --- 0.25020 0.25377 0.25982 0.27113 0.28134 Eigenvalues --- 0.28322 0.29881 0.30770 0.30952 0.31895 Eigenvalues --- 0.32442 0.33249 0.34418 0.34833 0.35005 Eigenvalues --- 0.35067 0.35221 0.35265 0.35371 0.35421 Eigenvalues --- 0.35441 0.35514 0.35702 0.35713 0.35779 Eigenvalues --- 0.35990 0.36047 0.36476 0.40369 0.40921 Eigenvalues --- 0.42286 0.42568 0.44153 0.45823 0.46598 Eigenvalues --- 0.46672 0.47842 0.48791 0.48896 0.50025 Eigenvalues --- 0.50804 0.51188 0.52319 0.53071 0.53765 Eigenvalues --- 0.54983 0.56772 0.57742 0.58495 0.63754 Eigenvalues --- 0.66338 0.67866 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.12234296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24542 0.75458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 0.00000 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-0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000014 0.000004 NO Predicted change in Energy=-1.891453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728623 5.240392 7.314394 2 9 0 -1.080635 8.017082 3.886990 3 9 0 3.943608 9.708298 4.068820 4 8 0 3.113798 5.632459 4.849645 5 1 0 3.281600 5.418360 3.910214 6 7 0 5.204502 7.488161 0.927162 7 7 0 4.348020 6.049860 2.433584 8 7 0 4.956673 7.084290 3.061655 9 7 0 2.067638 7.504427 8.474065 10 7 0 -0.542198 9.411716 15.372995 11 6 0 4.520760 6.341024 1.156786 12 6 0 5.456267 7.929056 2.149074 13 6 0 4.961087 7.153292 4.512949 14 6 0 3.563057 6.915945 5.054270 15 6 0 2.450665 8.030459 4.956278 16 6 0 1.092898 7.559624 4.618213 17 6 0 0.153870 8.435531 4.211350 18 6 0 0.396599 9.854047 4.352586 19 6 0 1.686365 10.264967 4.332901 20 6 0 2.694071 9.394444 4.473614 21 6 0 3.120409 7.537268 6.307377 22 6 0 2.339111 6.871204 7.369668 23 6 0 1.068054 5.464921 8.880162 24 6 0 1.346603 6.719941 9.346405 25 6 0 0.942619 7.281766 10.650065 26 6 0 0.409615 6.470477 11.659748 27 6 0 0.024000 7.013117 12.874830 28 6 0 0.173785 8.386756 13.098855 29 6 0 0.711807 9.207163 12.101275 30 6 0 1.091810 8.653219 10.888920 31 6 0 -0.222086 8.953561 14.356562 32 1 0 4.140559 5.702644 0.372667 33 1 0 5.982655 8.833435 2.414485 34 1 0 0.856273 6.508221 4.715136 35 1 0 -0.442599 10.492115 4.624811 36 1 0 3.766592 8.309362 6.712132 37 1 0 0.510225 4.672845 9.357713 38 1 0 0.301942 5.402391 11.507405 39 1 0 -0.386386 6.377725 13.651193 40 1 0 0.828474 10.270493 12.276971 41 1 0 1.508822 9.282362 10.111853 42 1 0 5.361591 8.118923 4.807349 43 1 0 5.603856 6.362651 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949966 5.304366 0.000000 4 O 2.854367 4.920000 4.232108 0.000000 5 H 3.745910 5.077695 4.343614 0.978021 0.000000 6 N 7.611236 6.967301 4.048317 4.816694 4.108555 7 N 5.598104 5.954212 4.027619 2.744973 1.927817 8 N 5.648544 6.164444 2.987658 2.949730 2.510228 9 N 2.566247 5.587101 5.270911 4.211311 5.162763 10 N 9.354017 11.582885 12.165311 11.763927 12.726494 11 C 6.850076 6.452814 4.489051 4.014824 3.157244 12 C 6.914099 6.764554 3.023121 4.249070 3.759572 13 C 4.685734 6.135174 2.785781 2.416355 2.488765 14 C 3.358688 4.913138 2.985493 1.375151 1.905477 15 C 3.723778 3.689667 2.414872 2.490285 2.933899 16 C 3.612807 2.338419 3.611811 2.802064 3.142720 17 C 4.724155 1.343247 4.000295 4.126234 4.356225 18 C 5.642021 2.402799 3.561325 5.045001 5.309824 19 C 5.842725 3.592787 2.339821 4.874907 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872091 3.225240 2.398608 3.203458 22 C 1.742210 5.013656 4.638870 2.912927 3.868703 23 C 1.714175 6.005177 7.030226 4.523074 5.440802 24 C 2.542454 6.113858 6.597547 4.952418 5.915276 25 C 3.988949 7.097424 7.629337 6.409298 7.373514 26 C 4.704784 8.064031 8.977460 7.375119 8.331297 27 C 6.080028 9.110951 10.008654 8.709573 9.670550 28 C 6.765879 9.304229 9.874187 9.180375 10.144013 29 C 6.299477 8.491384 8.672716 8.434109 9.383620 30 C 4.982987 7.358751 7.467243 7.048849 7.997614 31 C 8.196648 10.546376 11.124760 10.608455 11.571501 32 H 7.363333 6.705816 5.453953 4.593745 3.651420 33 H 7.417267 7.261183 2.767657 4.940303 4.603873 34 H 3.020683 2.591158 4.493312 2.425175 2.778112 35 H 6.287181 2.660312 4.490245 6.026173 6.334295 36 H 3.732909 5.618048 2.995907 3.325779 4.055102 37 H 2.445763 6.606327 8.069467 5.293593 6.157236 38 H 4.432044 8.174280 9.334620 7.230853 8.160633 39 H 6.776564 9.925177 11.030116 9.501261 10.452807 40 H 7.123157 8.894624 8.797379 9.049820 9.978158 41 H 4.920530 6.859675 6.529001 6.602164 7.518881 42 H 5.269694 6.508434 2.254377 3.352144 3.524806 43 H 4.697687 6.961448 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618408 6.149571 0.000000 10 N 15.665462 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188089 14.596299 13 C 3.609606 2.432523 1.452940 4.917905 12.382537 14 C 4.478257 2.869540 2.437421 3.778570 11.382358 15 C 4.910344 3.726488 3.280992 3.577463 10.925799 16 C 5.525780 4.200929 4.192561 3.977532 11.034905 17 C 6.098548 5.142253 5.120017 4.764473 11.225852 18 C 6.359785 5.811035 5.489292 5.029878 11.069165 19 C 5.629120 5.334692 4.735788 4.991512 11.295053 20 C 4.744839 4.252471 3.528429 4.468578 11.369707 21 C 5.769971 4.327318 3.756563 2.409137 9.955585 22 C 7.077922 5.392147 5.045396 1.301677 8.877465 23 C 9.189880 7.256631 7.183226 2.307307 7.767045 24 C 9.292857 7.566016 7.256958 1.377057 6.865349 25 C 10.617961 8.979137 8.586943 2.459720 5.389567 26 C 11.798941 10.040420 9.745753 3.737200 4.831670 27 C 13.031118 11.342161 10.983384 4.876943 3.509229 28 C 13.200973 11.689025 11.194544 5.074826 2.595166 29 C 12.165528 10.800687 10.209809 4.230157 3.509776 30 C 10.840120 9.427252 8.869317 2.846662 4.832414 31 C 14.558298 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146060 33 H 2.151142 3.228109 2.128609 7.335676 14.520025 34 H 5.849455 4.196173 4.458603 4.073006 11.134449 35 H 7.388240 6.890945 6.573345 5.481270 10.802807 36 H 6.017295 4.873334 4.030270 2.576582 9.736087 37 H 10.051688 8.035446 8.076281 3.350257 7.729690 38 H 11.845973 9.956113 9.789076 4.091135 5.632943 39 H 13.942455 12.180182 11.882164 5.839036 3.491988 40 H 12.478347 11.273562 10.588483 4.862997 3.493080 41 H 10.061598 8.801473 8.150122 2.481063 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172055 43 H 4.155993 2.792319 2.085212 5.150365 12.513579 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644956 4.113918 2.695956 1.577707 0.000000 16 C 5.021622 5.027137 3.890896 2.589624 1.476315 17 C 5.725997 5.711822 4.984419 3.826514 2.448320 18 C 6.289925 5.844766 5.306066 4.376215 2.812313 19 C 5.789544 4.943454 4.520923 3.906187 2.442495 20 C 4.864310 3.896226 3.188051 2.689843 1.467196 21 C 5.469970 4.785521 2.599136 1.467057 1.586588 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505249 8.404517 6.089240 4.792490 4.887787 24 C 8.791399 8.375731 6.050999 4.834616 4.712709 25 C 10.188740 9.646701 7.336811 6.189786 5.937504 26 C 11.279648 10.865038 8.500522 7.333142 7.178853 27 C 12.569212 12.057790 9.711618 8.584610 8.344288 28 C 12.872226 12.166010 9.907445 8.852446 8.462428 29 C 11.937533 11.099088 8.936300 7.939747 7.447096 30 C 10.574420 9.795805 7.607503 6.570261 6.118052 31 C 14.267236 13.502447 11.269560 10.247528 9.816367 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110604 5.455583 4.160107 2.758248 2.217531 35 H 7.341231 6.891673 6.352958 5.386901 3.813214 36 H 5.941800 4.880690 2.756760 2.175211 2.211894 37 H 9.280216 9.329025 7.030969 5.733315 5.866132 38 H 11.216718 10.978591 8.584620 7.387061 7.378416 39 H 13.423547 12.993920 10.616237 9.476016 9.294188 40 H 12.358487 11.378624 9.331424 8.420116 7.825714 41 H 9.895275 8.989972 6.913668 5.949703 5.388347 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175902 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075268 3.659971 2.644533 22 C 3.097979 4.146971 4.666207 4.600616 3.857443 23 C 4.748959 5.608748 6.341468 6.640809 6.123948 24 C 4.808870 5.543884 5.971880 6.149624 5.719504 25 C 6.040119 6.588653 6.824442 7.025612 6.758664 26 C 7.157956 7.707494 8.052536 8.349308 8.087573 27 C 8.343437 8.780433 8.991015 9.289917 9.131288 28 C 8.570310 8.887661 8.871291 9.091619 9.042237 29 C 7.671756 7.947176 7.782030 7.900402 7.883251 30 C 6.365353 6.746633 6.681988 6.777361 6.653781 31 C 9.925104 10.165383 10.063458 10.287651 10.313632 32 H 5.546284 6.172346 6.862298 6.520837 5.704339 33 H 5.512598 6.112429 6.000159 4.918100 3.920400 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394355 3.716514 2.708998 37 H 5.579952 6.385127 7.204794 7.609460 7.135622 38 H 7.262248 7.902802 8.427197 8.776947 8.434037 39 H 9.229296 9.676625 9.958011 10.307159 10.139909 40 H 8.128672 8.299181 7.947064 7.990260 8.070953 41 H 5.772426 6.113015 5.893473 5.864582 5.762561 42 H 4.309330 5.251268 5.279072 4.282276 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493009 5.522039 4.950440 3.765441 2.422072 30 C 5.133332 4.137205 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453521 10.878665 33 H 5.002711 6.455975 8.792336 8.602985 9.779286 34 H 2.953046 3.062206 4.298926 4.661963 5.985751 35 H 4.925157 5.327583 6.757423 6.302697 6.966265 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288223 4.840283 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954102 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758860 4.154236 6.485831 6.219350 7.373296 43 H 3.083157 4.120394 6.095780 6.160558 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597632 12.712129 11.339856 33 H 11.050667 12.175301 12.169563 11.034284 9.786159 34 H 6.959063 8.217554 8.618667 7.865125 6.540038 35 H 8.148017 8.965710 8.753392 7.673412 6.706341 36 H 6.255373 7.325714 7.328334 6.259442 4.971745 37 H 2.922493 4.252458 5.282279 5.303565 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784383 8.718149 7.449968 43 H 8.519369 9.748353 10.033690 9.152513 7.834427 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458323 4.167036 0.000000 34 H 10.004981 5.503865 6.081070 0.000000 35 H 9.855087 7.875602 6.994330 4.191257 0.000000 36 H 8.646494 6.864667 4.863678 3.962582 5.180599 37 H 6.621881 9.745299 9.770692 5.004186 7.561225 38 H 4.582915 11.781660 11.257165 6.903989 8.592423 39 H 2.675719 14.045220 13.147578 9.022990 9.920027 40 H 2.676319 13.173747 11.220488 8.446112 7.760173 41 H 4.595836 10.704773 8.914382 6.102969 5.948039 42 H 11.093311 5.195741 2.573333 4.785474 6.273275 43 H 11.398782 4.810914 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591580 2.279648 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591358 6.321156 4.956601 4.303256 0.000000 41 H 4.195516 4.776355 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824418 10.690398 8.998537 43 H 3.228094 6.971488 8.519758 10.598536 9.611409 41 42 43 41 H 0.000000 42 H 6.658468 0.000000 43 H 7.237090 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198288494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856795014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2832 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001352 -0.000000266 -0.000000130 2 9 -0.000000306 -0.000001646 0.000000062 3 9 -0.000001252 0.000001132 0.000000048 4 8 0.000001096 0.000000647 -0.000000122 5 1 0.000001182 0.000000792 -0.000000116 6 7 0.000000104 0.000001950 -0.000000003 7 7 0.000000643 0.000001510 -0.000000100 8 7 0.000000251 0.000001774 -0.000000060 9 7 0.000000026 -0.000000136 -0.000000052 10 7 -0.000000955 -0.000001967 0.000000056 11 6 0.000000629 0.000001655 -0.000000089 12 6 -0.000000149 0.000002052 -0.000000046 13 6 0.000000213 0.000001689 -0.000000010 14 6 0.000000273 0.000000859 -0.000000073 15 6 -0.000000188 0.000000274 0.000000014 16 6 -0.000000006 -0.000000437 -0.000000021 17 6 -0.000000443 -0.000001051 0.000000087 18 6 -0.000001321 -0.000000803 0.000000173 19 6 -0.000001523 -0.000000113 0.000000144 20 6 -0.000000970 0.000000375 0.000000092 21 6 0.000000025 0.000000569 -0.000000009 22 6 0.000000411 0.000000084 -0.000000026 23 6 0.000001230 -0.000000730 -0.000000095 24 6 0.000000490 -0.000000559 -0.000000002 25 6 0.000000205 -0.000000865 -0.000000000 26 6 0.000000719 -0.000001243 -0.000000049 27 6 0.000000394 -0.000001577 -0.000000011 28 6 -0.000000391 -0.000001465 -0.000000007 29 6 -0.000000871 -0.000001033 0.000000012 30 6 -0.000000588 -0.000000820 0.000000036 31 6 -0.000000738 -0.000001644 0.000000292 32 1 0.000000975 0.000001458 -0.000000110 33 1 -0.000000701 0.000002338 0.000000037 34 1 0.000000581 -0.000000615 -0.000000054 35 1 -0.000001622 -0.000001341 0.000000208 36 1 -0.000000401 0.000000888 0.000000029 37 1 0.000001645 -0.000001052 -0.000000130 38 1 0.000001301 -0.000001283 -0.000000084 39 1 0.000000758 -0.000001781 -0.000000018 40 1 -0.000001494 -0.000001007 0.000000144 41 1 -0.000000948 -0.000000532 0.000000085 42 1 -0.000000314 0.000001895 -0.000000004 43 1 0.000000682 0.000002022 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000080 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 95 DE= -9.55D-12 DEPred=-1.89D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00226 0.00288 0.00858 0.01045 Eigenvalues --- 0.01202 0.01420 0.01546 0.01578 0.01793 Eigenvalues --- 0.01856 0.01873 0.01963 0.02053 0.02078 Eigenvalues --- 0.02102 0.02146 0.02154 0.02164 0.02188 Eigenvalues --- 0.02201 0.02212 0.02235 0.02277 0.02348 Eigenvalues --- 0.02453 0.02515 0.02588 0.02617 0.02730 Eigenvalues --- 0.02865 0.03583 0.04658 0.05278 0.05610 Eigenvalues --- 0.05826 0.06136 0.06576 0.07183 0.07602 Eigenvalues --- 0.08294 0.08805 0.09419 0.09898 0.12352 Eigenvalues --- 0.13075 0.14296 0.15706 0.15892 0.15962 Eigenvalues --- 0.15999 0.16005 0.16017 0.16064 0.16097 Eigenvalues --- 0.16645 0.17655 0.18209 0.19993 0.21276 Eigenvalues --- 0.21993 0.22268 0.22828 0.22978 0.23890 Eigenvalues --- 0.24125 0.24290 0.24469 0.24807 0.24995 Eigenvalues --- 0.25013 0.25366 0.25977 0.26962 0.28108 Eigenvalues --- 0.28352 0.29679 0.30676 0.30992 0.31897 Eigenvalues --- 0.32328 0.33230 0.34382 0.34825 0.35007 Eigenvalues --- 0.35030 0.35221 0.35265 0.35370 0.35419 Eigenvalues --- 0.35435 0.35512 0.35691 0.35717 0.35779 Eigenvalues --- 0.35989 0.36044 0.36457 0.40422 0.40578 Eigenvalues --- 0.42237 0.42562 0.43896 0.45823 0.46459 Eigenvalues --- 0.46649 0.47840 0.48595 0.48783 0.49933 Eigenvalues --- 0.50553 0.51217 0.52253 0.52937 0.53679 Eigenvalues --- 0.54932 0.56769 0.57697 0.58396 0.63772 Eigenvalues --- 0.66315 0.67521 1.28306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.76269314D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35353 0.64647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.279192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728634 5.240388 7.314397 2 9 0 -1.080637 8.017091 3.887012 3 9 0 3.943610 9.708295 4.068814 4 8 0 3.113797 5.632458 4.849643 5 1 0 3.281594 5.418361 3.910211 6 7 0 5.204502 7.488159 0.927158 7 7 0 4.348008 6.049864 2.433579 8 7 0 4.956671 7.084289 3.061650 9 7 0 2.067642 7.504426 8.474065 10 7 0 -0.542218 9.411721 15.372984 11 6 0 4.520750 6.341028 1.156781 12 6 0 5.456272 7.929051 2.149070 13 6 0 4.961088 7.153288 4.512944 14 6 0 3.563059 6.915942 5.054268 15 6 0 2.450669 8.030458 4.956281 16 6 0 1.092899 7.559627 4.618221 17 6 0 0.153871 8.435537 4.211366 18 6 0 0.396604 9.854052 4.352604 19 6 0 1.686371 10.264969 4.332911 20 6 0 2.694075 9.394443 4.473617 21 6 0 3.120416 7.537265 6.307378 22 6 0 2.339118 6.871201 7.369669 23 6 0 1.068064 5.464917 8.880164 24 6 0 1.346608 6.719938 9.346405 25 6 0 0.942620 7.281766 10.650064 26 6 0 0.409624 6.470476 11.659749 27 6 0 0.024004 7.013117 12.874829 28 6 0 0.173776 8.386759 13.098848 29 6 0 0.711791 9.207166 12.101265 30 6 0 1.091799 8.653221 10.888913 31 6 0 -0.222101 8.953565 14.356553 32 1 0 4.140544 5.702652 0.372661 33 1 0 5.982668 8.833425 2.414481 34 1 0 0.856272 6.508224 4.715144 35 1 0 -0.442591 10.492121 4.624835 36 1 0 3.766601 8.309357 6.712132 37 1 0 0.510235 4.672841 9.357716 38 1 0 0.301961 5.402388 11.507411 39 1 0 -0.386377 6.377725 13.651195 40 1 0 0.828448 10.270498 12.276957 41 1 0 1.508806 9.282365 10.111843 42 1 0 5.361594 8.118919 4.807344 43 1 0 5.603857 6.362646 4.907861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854367 4.920002 4.232107 0.000000 5 H 3.745910 5.077696 4.343611 0.978021 0.000000 6 N 7.611239 6.967316 4.048315 4.816696 4.108557 7 N 5.598103 5.954212 4.027611 2.744972 1.927816 8 N 5.648544 6.164449 2.987655 2.949731 2.510229 9 N 2.566247 5.587087 5.270914 4.211311 5.162762 10 N 9.354016 11.582851 12.165314 11.763927 12.726493 11 C 6.850077 6.452820 4.489044 4.014825 3.157245 12 C 6.914101 6.764568 3.023123 4.249073 3.759575 13 C 4.685732 6.135177 2.785781 2.416355 2.488766 14 C 3.358687 4.913139 2.985494 1.375151 1.905476 15 C 3.723780 3.689667 2.414872 2.490285 2.933897 16 C 3.612809 2.338419 3.611811 2.802064 3.142719 17 C 4.724157 1.343247 4.000295 4.126235 4.356225 18 C 5.642023 2.402799 3.561325 5.045002 5.309824 19 C 5.842727 3.592787 2.339821 4.874907 5.119865 20 C 5.124284 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872089 3.225243 2.398609 3.203458 22 C 1.742210 5.013651 4.638873 2.912928 3.868703 23 C 1.714175 6.005171 7.030229 4.523074 5.440802 24 C 2.542454 6.113845 6.597550 4.952418 5.915276 25 C 3.988949 7.097404 7.629340 6.409299 7.373513 26 C 4.704784 8.064015 8.977463 7.375119 8.331297 27 C 6.080028 9.110930 10.008656 8.709573 9.670550 28 C 6.765879 9.304200 9.874190 9.180375 10.144012 29 C 6.299477 8.491350 8.672719 8.434109 9.383619 30 C 4.982986 7.358720 7.467246 7.048849 7.997612 31 C 8.196647 10.546344 11.124763 10.608455 11.571501 32 H 7.363334 6.705820 5.453944 4.593746 3.651420 33 H 7.417270 7.261201 2.767665 4.940306 4.603875 34 H 3.020685 2.591158 4.493312 2.425175 2.778112 35 H 6.287183 2.660312 4.490245 6.026173 6.334294 36 H 3.732908 5.618047 2.995913 3.325779 4.055102 37 H 2.445764 6.606321 8.069470 5.293593 6.157235 38 H 4.432043 8.174272 9.334622 7.230853 8.160633 39 H 6.776564 9.925159 11.030118 9.501261 10.452807 40 H 7.123156 8.894585 8.797381 9.049820 9.978157 41 H 4.920529 6.859640 6.529004 6.602164 7.518880 42 H 5.269692 6.508435 2.254379 3.352144 3.524806 43 H 4.697683 6.961450 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149572 0.000000 10 N 15.665465 14.235329 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188093 14.596304 13 C 3.609606 2.432524 1.452940 4.917907 12.382543 14 C 4.478260 2.869538 2.437421 3.778571 11.382359 15 C 4.910349 3.726483 3.280992 3.577460 10.925793 16 C 5.525789 4.200926 4.192564 3.977525 11.034889 17 C 6.098560 5.142252 5.120021 4.764461 11.225827 18 C 6.359797 5.811032 5.489295 5.029866 11.069139 19 C 5.629128 5.334687 4.735789 4.991505 11.295036 20 C 4.744844 4.252465 3.528428 4.468576 11.369700 21 C 5.769974 4.327316 3.756563 2.409138 9.955586 22 C 7.077925 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183226 2.307307 7.767044 24 C 9.292859 7.566014 7.256958 1.377057 6.865349 25 C 10.617963 8.979135 8.586945 2.459720 5.389567 26 C 11.798943 10.040419 9.745753 3.737200 4.831670 27 C 13.031120 11.342160 10.983385 4.876942 3.509229 28 C 13.200975 11.689023 11.194546 5.074826 2.595166 29 C 12.165530 10.800685 10.209812 4.230158 3.509776 30 C 10.840123 9.427250 8.869319 2.846663 4.832414 31 C 14.558300 13.094835 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146056 33 H 2.151142 3.228109 2.128609 7.335682 14.520033 34 H 5.849463 4.196171 4.458605 4.072999 11.134434 35 H 7.388252 6.890943 6.573348 5.481256 10.802772 36 H 6.017296 4.873332 4.030270 2.576584 9.736092 37 H 10.051690 8.035445 8.076281 3.350257 7.729688 38 H 11.845975 9.956112 9.789075 4.091134 5.632943 39 H 13.942457 12.180181 11.882165 5.839036 3.491988 40 H 12.478350 11.273560 10.588486 4.862998 3.493080 41 H 10.061600 8.801470 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967149 12.172061 43 H 4.155991 2.792322 2.085213 5.150368 12.513588 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612592 1.517844 0.000000 15 C 4.644956 4.113923 2.695956 1.577706 0.000000 16 C 5.021625 5.027147 3.890897 2.589625 1.476315 17 C 5.726002 5.711834 4.984421 3.826515 2.448320 18 C 6.289928 5.844778 5.306067 4.376215 2.812313 19 C 5.789544 4.943463 4.520923 3.906187 2.442495 20 C 4.864308 3.896232 3.188051 2.689843 1.467197 21 C 5.469970 4.785524 2.599135 1.467058 1.586588 22 C 6.606102 6.171738 3.887825 2.619373 2.679695 23 C 8.505249 8.404520 6.089240 4.792490 4.887786 24 C 8.791399 8.375734 6.051000 4.834616 4.712706 25 C 10.188740 9.646705 7.336813 6.189786 5.937500 26 C 11.279648 10.865041 8.500523 7.333142 7.178851 27 C 12.569212 12.057793 9.711620 8.584610 8.344285 28 C 12.872225 12.166014 9.907450 8.852447 8.462422 29 C 11.937531 11.099093 8.936306 7.939748 7.447089 30 C 10.574419 9.795810 7.607508 6.570262 6.118045 31 C 14.267234 13.502451 11.269565 10.247529 9.816361 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110607 5.455592 4.160108 2.758248 2.217531 35 H 7.341235 6.891685 6.352958 5.386901 3.813213 36 H 5.941800 4.880692 2.756759 2.175212 2.211894 37 H 9.280217 9.329028 7.030969 5.733315 5.866132 38 H 11.216719 10.978592 8.584619 7.387061 7.378415 39 H 13.423547 12.993923 10.616238 9.476016 9.294185 40 H 12.358485 11.378630 9.331431 8.420118 7.825706 41 H 9.895272 8.989978 6.913674 5.949704 5.388339 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075266 3.659969 2.644533 22 C 3.097976 4.146967 4.666202 4.600613 3.857443 23 C 4.748956 5.608744 6.341464 6.640806 6.123948 24 C 4.808863 5.543873 5.971870 6.149618 5.719502 25 C 6.040109 6.588637 6.824426 7.025602 6.758660 26 C 7.157949 7.707482 8.052524 8.349300 8.087571 27 C 8.343428 8.780418 8.990999 9.289907 9.131284 28 C 8.570296 8.887638 8.871268 9.091604 9.042231 29 C 7.671739 7.947150 7.782002 7.900384 7.883244 30 C 6.365338 6.746609 6.681963 6.777345 6.653775 31 C 9.925089 10.165359 10.063433 10.287635 10.313626 32 H 5.546285 6.172348 6.862299 6.520834 5.704335 33 H 5.512610 6.112446 6.000176 4.918116 3.920412 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394353 3.716513 2.708999 37 H 5.579950 6.385123 7.204790 7.609458 7.135622 38 H 7.262245 7.902797 8.427190 8.776943 8.434036 39 H 9.229288 9.676612 9.957997 10.307151 10.139906 40 H 8.128653 8.299150 7.947031 7.990240 8.070945 41 H 5.772407 6.112986 5.893442 5.864563 5.762553 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295024 7.319069 9.048440 9.453519 10.878663 33 H 5.002716 6.455980 8.792340 8.602990 9.779292 34 H 2.953045 3.062203 4.298923 4.661955 5.985740 35 H 4.925154 5.327577 6.757417 6.302683 6.966245 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219351 7.373298 43 H 3.083157 4.120394 6.095780 6.160560 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597629 12.712125 11.339852 33 H 11.050671 12.175306 12.169570 11.034292 9.786167 34 H 6.959056 8.217545 8.618653 7.865109 6.540023 35 H 8.148001 8.965689 8.753363 7.673377 6.706309 36 H 6.255373 7.325715 7.328337 6.259447 4.971751 37 H 2.922493 4.252457 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736374 9.784387 8.718156 7.449973 43 H 8.519371 9.748356 10.033697 9.152522 7.834435 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458331 4.167036 0.000000 34 H 10.004966 5.503866 6.081081 0.000000 35 H 9.855055 7.875603 6.994347 4.191257 0.000000 36 H 8.646498 6.864666 4.863682 3.962582 5.180596 37 H 6.621879 9.745300 9.770696 5.004183 7.561220 38 H 4.582916 11.781661 11.257168 6.903986 8.592415 39 H 2.675719 14.045219 13.147583 9.022982 9.920009 40 H 2.676319 13.173741 11.220499 8.446093 7.760131 41 H 4.595836 10.704768 8.914391 6.102951 5.948001 42 H 11.093317 5.195741 2.573333 4.785474 6.273274 43 H 11.398791 4.810916 3.530608 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279650 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591365 6.321154 4.956601 4.303257 0.000000 41 H 4.195524 4.776354 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824416 10.690399 8.998546 43 H 3.228093 6.971487 8.519757 10.598538 9.611421 41 42 43 41 H 0.000000 42 H 6.658476 0.000000 43 H 7.237101 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200830140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859336601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1974 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3330 1224. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000243 -0.000000142 2 9 -0.000000287 -0.000001675 0.000000017 3 9 -0.000001241 0.000001133 0.000000140 4 8 0.000001089 0.000000668 -0.000000091 5 1 0.000001197 0.000000769 -0.000000131 6 7 -0.000000032 0.000002029 0.000000015 7 7 0.000000917 0.000001374 -0.000000112 8 7 0.000000261 0.000001805 -0.000000087 9 7 0.000000105 -0.000000180 -0.000000060 10 7 -0.000000918 -0.000001950 0.000000154 11 6 0.000000663 0.000001572 -0.000000101 12 6 -0.000000284 0.000002146 0.000000007 13 6 0.000000178 0.000001692 -0.000000038 14 6 0.000000326 0.000000868 -0.000000016 15 6 -0.000000310 0.000000329 0.000000025 16 6 -0.000000025 -0.000000448 0.000000013 17 6 -0.000000389 -0.000000960 0.000000077 18 6 -0.000001311 -0.000000913 0.000000101 19 6 -0.000001515 -0.000000117 0.000000117 20 6 -0.000000992 0.000000381 0.000000136 21 6 0.000000043 0.000000545 -0.000000002 22 6 0.000000391 0.000000115 -0.000000018 23 6 0.000001183 -0.000000734 -0.000000115 24 6 0.000000516 -0.000000546 -0.000000043 25 6 0.000000196 -0.000000855 -0.000000024 26 6 0.000000602 -0.000001228 -0.000000024 27 6 0.000000351 -0.000001430 0.000000003 28 6 -0.000000383 -0.000001437 0.000000086 29 6 -0.000000841 -0.000001130 0.000000155 30 6 -0.000000533 -0.000000792 0.000000078 31 6 -0.000000696 -0.000001754 0.000000002 32 1 0.000001020 0.000001426 -0.000000116 33 1 -0.000000760 0.000002372 0.000000032 34 1 0.000000587 -0.000000597 -0.000000054 35 1 -0.000001633 -0.000001323 0.000000159 36 1 -0.000000410 0.000000885 0.000000014 37 1 0.000001635 -0.000001068 -0.000000129 38 1 0.000001225 -0.000001289 -0.000000116 39 1 0.000000716 -0.000001771 -0.000000063 40 1 -0.000001410 -0.000001038 0.000000158 41 1 -0.000000894 -0.000000541 0.000000097 42 1 -0.000000313 0.000001891 -0.000000003 43 1 0.000000676 0.000002018 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000069 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 96 DE= 9.09D-12 DEPred=-2.28D-11 R=-3.99D-01 Trust test=-3.99D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00171 0.00357 0.00967 0.01043 Eigenvalues --- 0.01213 0.01482 0.01576 0.01607 0.01794 Eigenvalues --- 0.01855 0.01873 0.01981 0.02062 0.02081 Eigenvalues --- 0.02104 0.02149 0.02158 0.02181 0.02201 Eigenvalues --- 0.02212 0.02231 0.02238 0.02275 0.02356 Eigenvalues --- 0.02453 0.02517 0.02602 0.02629 0.02809 Eigenvalues --- 0.02858 0.03634 0.04959 0.05307 0.05674 Eigenvalues --- 0.05953 0.06240 0.06680 0.07320 0.07745 Eigenvalues --- 0.08305 0.08997 0.09594 0.09962 0.12424 Eigenvalues --- 0.13098 0.14610 0.15727 0.15897 0.15967 Eigenvalues --- 0.16001 0.16008 0.16023 0.16074 0.16112 Eigenvalues --- 0.16701 0.17717 0.18213 0.20120 0.21337 Eigenvalues --- 0.22010 0.22474 0.22839 0.22963 0.23892 Eigenvalues --- 0.24169 0.24319 0.24556 0.24851 0.25012 Eigenvalues --- 0.25040 0.25390 0.25992 0.27228 0.28216 Eigenvalues --- 0.28335 0.29970 0.30777 0.31038 0.31890 Eigenvalues --- 0.32472 0.33255 0.34426 0.34852 0.35006 Eigenvalues --- 0.35069 0.35223 0.35276 0.35370 0.35421 Eigenvalues --- 0.35445 0.35520 0.35699 0.35722 0.35779 Eigenvalues --- 0.35989 0.36050 0.36490 0.40580 0.41033 Eigenvalues --- 0.42309 0.42571 0.43972 0.45834 0.46606 Eigenvalues --- 0.46692 0.47845 0.48715 0.48954 0.50037 Eigenvalues --- 0.50865 0.51184 0.52347 0.53112 0.53716 Eigenvalues --- 0.55157 0.56767 0.57809 0.58495 0.63823 Eigenvalues --- 0.66434 0.68456 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.31411815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54137 0.45863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.545923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728624 5.240392 7.314393 2 9 0 -1.080640 8.017087 3.886999 3 9 0 3.943604 9.708297 4.068809 4 8 0 3.113796 5.632460 4.849643 5 1 0 3.281596 5.418362 3.910212 6 7 0 5.204515 7.488155 0.927162 7 7 0 4.348016 6.049863 2.433583 8 7 0 4.956674 7.084289 3.061655 9 7 0 2.067635 7.504428 8.474064 10 7 0 -0.542197 9.411715 15.372995 11 6 0 4.520763 6.341024 1.156785 12 6 0 5.456278 7.929050 2.149075 13 6 0 4.961085 7.153292 4.512948 14 6 0 3.563055 6.915945 5.054268 15 6 0 2.450664 8.030459 4.956277 16 6 0 1.092896 7.559626 4.618213 17 6 0 0.153867 8.435535 4.211356 18 6 0 0.396598 9.854050 4.352595 19 6 0 1.686364 10.264968 4.332905 20 6 0 2.694070 9.394444 4.473613 21 6 0 3.120408 7.537268 6.307376 22 6 0 2.339109 6.871204 7.369667 23 6 0 1.068055 5.464920 8.880162 24 6 0 1.346601 6.719941 9.346404 25 6 0 0.942617 7.281767 10.650064 26 6 0 0.409620 6.470476 11.659749 27 6 0 0.024006 7.013116 12.874831 28 6 0 0.173785 8.386756 13.098854 29 6 0 0.711800 9.207164 12.101271 30 6 0 1.091803 8.653220 10.888917 31 6 0 -0.222086 8.953561 14.356562 32 1 0 4.140562 5.702645 0.372665 33 1 0 5.982672 8.833426 2.414486 34 1 0 0.856270 6.508223 4.715135 35 1 0 -0.442598 10.492118 4.624826 36 1 0 3.766591 8.309361 6.712131 37 1 0 0.510227 4.672844 9.357714 38 1 0 0.301952 5.402389 11.507408 39 1 0 -0.386376 6.377723 13.651196 40 1 0 0.828463 10.270495 12.276966 41 1 0 1.508810 9.282364 10.111848 42 1 0 5.361589 8.118924 4.807348 43 1 0 5.603854 6.362652 4.907869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949969 5.304364 0.000000 4 O 2.854367 4.920002 4.232107 0.000000 5 H 3.745911 5.077698 4.343610 0.978021 0.000000 6 N 7.611240 6.967322 4.048317 4.816697 4.108558 7 N 5.598104 5.954216 4.027612 2.744972 1.927817 8 N 5.648544 6.164452 2.987655 2.949731 2.510229 9 N 2.566247 5.587094 5.270917 4.211311 5.162763 10 N 9.354017 11.582876 12.165319 11.763927 12.726494 11 C 6.850078 6.452827 4.489045 4.014825 3.157246 12 C 6.914102 6.764571 3.023124 4.249073 3.759575 13 C 4.685732 6.135177 2.785781 2.416355 2.488766 14 C 3.358688 4.913139 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490284 2.933897 16 C 3.612808 2.338419 3.611810 2.802065 3.142720 17 C 4.724155 1.343247 4.000294 4.126236 4.356227 18 C 5.642020 2.402799 3.561325 5.045002 5.309825 19 C 5.842725 3.592786 2.339821 4.874907 5.119866 20 C 5.124283 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872089 3.225244 2.398609 3.203458 22 C 1.742210 5.013652 4.638875 2.912928 3.868703 23 C 1.714175 6.005174 7.030230 4.523075 5.440803 24 C 2.542454 6.113852 6.597552 4.952418 5.915276 25 C 3.988949 7.097416 7.629344 6.409299 7.373514 26 C 4.704784 8.064027 8.977466 7.375119 8.331297 27 C 6.080028 9.110946 10.008660 8.709573 9.670550 28 C 6.765879 9.304220 9.874194 9.180376 10.144013 29 C 6.299477 8.491372 8.672724 8.434110 9.383620 30 C 4.982987 7.358738 7.467250 7.048849 7.997614 31 C 8.196648 10.546367 11.124767 10.608455 11.571501 32 H 7.363336 6.705828 5.453945 4.593746 3.651421 33 H 7.417271 7.261204 2.767667 4.940306 4.603875 34 H 3.020685 2.591158 4.493311 2.425175 2.778112 35 H 6.287178 2.660313 4.490245 6.026173 6.334296 36 H 3.732908 5.618047 2.995915 3.325779 4.055102 37 H 2.445764 6.606325 8.069471 5.293594 6.157236 38 H 4.432044 8.174280 9.334625 7.230853 8.160633 39 H 6.776564 9.925174 11.030122 9.501261 10.452807 40 H 7.123157 8.894609 8.797386 9.049820 9.978158 41 H 4.920530 6.859659 6.529008 6.602165 7.518881 42 H 5.269693 6.508435 2.254379 3.352144 3.524806 43 H 4.697684 6.961450 3.828027 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618407 6.149572 0.000000 10 N 15.665467 14.235330 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188093 14.596303 13 C 3.609606 2.432524 1.452940 4.917905 12.382536 14 C 4.478260 2.869539 2.437421 3.778570 11.382358 15 C 4.910352 3.726485 3.280993 3.577463 10.925800 16 C 5.525792 4.200929 4.192565 3.977530 11.034903 17 C 6.098566 5.142256 5.120023 4.764466 11.225846 18 C 6.359804 5.811037 5.489298 5.029870 11.069156 19 C 5.629135 5.334691 4.735792 4.991507 11.295048 20 C 4.744848 4.252468 3.528430 4.468578 11.369708 21 C 5.769975 4.327317 3.756564 2.409138 9.955585 22 C 7.077927 5.392146 5.045396 1.301677 8.877465 23 C 9.189884 7.256630 7.183226 2.307307 7.767045 24 C 9.292861 7.566015 7.256958 1.377057 6.865349 25 C 10.617965 8.979136 8.586944 2.459720 5.389567 26 C 11.798945 10.040419 9.745753 3.737200 4.831670 27 C 13.031122 11.342160 10.983384 4.876942 3.509229 28 C 13.200977 11.689024 11.194544 5.074826 2.595166 29 C 12.165533 10.800686 10.209810 4.230158 3.509776 30 C 10.840126 9.427251 8.869318 2.846662 4.832414 31 C 14.558303 13.094836 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146062 33 H 2.151142 3.228109 2.128609 7.335682 14.520030 34 H 5.849464 4.196172 4.458605 4.073005 11.134449 35 H 7.388261 6.890948 6.573351 5.481258 10.802793 36 H 6.017298 4.873332 4.030270 2.576582 9.736087 37 H 10.051692 8.035446 8.076281 3.350257 7.729690 38 H 11.845976 9.956112 9.789074 4.091135 5.632943 39 H 13.942459 12.180181 11.882164 5.839036 3.491988 40 H 12.478353 11.273561 10.588484 4.862997 3.493080 41 H 10.061603 8.801472 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967146 12.172054 43 H 4.155991 2.792322 2.085213 5.150363 12.513576 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644959 4.113925 2.695956 1.577706 0.000000 16 C 5.021629 5.027149 3.890897 2.589625 1.476315 17 C 5.726008 5.711838 4.984421 3.826515 2.448320 18 C 6.289936 5.844783 5.306067 4.376215 2.812313 19 C 5.789550 4.943468 4.520923 3.906186 2.442494 20 C 4.864312 3.896235 3.188051 2.689843 1.467197 21 C 5.469971 4.785525 2.599135 1.467058 1.586588 22 C 6.606104 6.171739 3.887824 2.619373 2.679695 23 C 8.505251 8.404521 6.089239 4.792490 4.887788 24 C 8.791401 8.375734 6.050998 4.834616 4.712709 25 C 10.188742 9.646705 7.336810 6.189786 5.937504 26 C 11.279650 10.865041 8.500519 7.333142 7.178854 27 C 12.569214 12.057793 9.711616 8.584610 8.344289 28 C 12.872228 12.166014 9.907444 8.852446 8.462428 29 C 11.937535 11.099093 8.936300 7.939748 7.447095 30 C 10.574422 9.795810 7.607503 6.570261 6.118051 31 C 14.267238 13.502451 11.269559 10.247528 9.816367 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061986 4.424990 34 H 5.110609 5.455592 4.160108 2.758248 2.217531 35 H 7.341243 6.891691 6.352958 5.386900 3.813213 36 H 5.941801 4.880693 2.756759 2.175212 2.211894 37 H 9.280218 9.329028 7.030968 5.733315 5.866133 38 H 11.216720 10.978593 8.584617 7.387060 7.378417 39 H 13.423549 12.993922 10.616234 9.476015 9.294189 40 H 12.358489 11.378630 9.331425 8.420117 7.825713 41 H 9.895276 8.989978 6.913670 5.949704 5.388345 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741730 4.075265 3.659968 2.644533 22 C 3.097978 4.146967 4.666202 4.600612 3.857443 23 C 4.748959 5.608746 6.341465 6.640807 6.123949 24 C 4.808869 5.543878 5.971873 6.149620 5.719504 25 C 6.040117 6.588647 6.824434 7.025607 6.758664 26 C 7.157956 7.707491 8.052530 8.349305 8.087574 27 C 8.343437 8.780429 8.991009 9.289914 9.131289 28 C 8.570308 8.887654 8.871282 9.091614 9.042238 29 C 7.671752 7.947167 7.782018 7.900395 7.883251 30 C 6.365349 6.746623 6.681976 6.777354 6.653781 31 C 9.925103 10.165377 10.063449 10.287646 10.313633 32 H 5.546289 6.172356 6.862308 6.520842 5.704340 33 H 5.512612 6.112449 6.000180 4.918120 3.920414 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394352 3.716512 2.708999 37 H 5.579953 6.385125 7.204791 7.609458 7.135623 38 H 7.262249 7.902802 8.427194 8.776946 8.434039 39 H 9.229297 9.676623 9.958006 10.307157 10.139911 40 H 8.128667 8.299170 7.947049 7.990253 8.070953 41 H 5.772420 6.113002 5.893457 5.864573 5.762560 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453522 10.878667 33 H 5.002717 6.455980 8.792340 8.602991 9.779291 34 H 2.953046 3.062206 4.298928 4.661963 5.985750 35 H 4.925152 5.327576 6.757416 6.302686 6.966252 36 H 1.085130 2.130341 4.480323 3.914332 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889757 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147706 42 H 2.758859 4.154235 6.485829 6.219349 7.373295 43 H 3.083156 4.120393 6.095777 6.160555 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597634 12.712130 11.339857 33 H 11.050671 12.175305 12.169569 11.034291 9.786166 34 H 6.959065 8.217556 8.618667 7.865123 6.540036 35 H 8.148007 8.965699 8.753378 7.673394 6.706323 36 H 6.255372 7.325713 7.328334 6.259443 4.971747 37 H 2.922494 4.252458 5.282279 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736370 9.784381 8.718149 7.449968 43 H 8.519365 9.748348 10.033687 9.152512 7.834426 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458329 4.167036 0.000000 34 H 10.004981 5.503869 6.081081 0.000000 35 H 9.855073 7.875613 6.994352 4.191257 0.000000 36 H 8.646494 6.864667 4.863683 3.962583 5.180593 37 H 6.621881 9.745302 9.770696 5.004188 7.561220 38 H 4.582916 11.781663 11.257168 6.903993 8.592417 39 H 2.675719 14.045223 13.147581 9.022992 9.920019 40 H 2.676319 13.173748 11.220497 8.446109 7.760152 41 H 4.595836 10.704774 8.914391 6.102965 5.948017 42 H 11.093310 5.195741 2.573333 4.785473 6.273273 43 H 11.398780 4.810916 3.530607 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591577 2.279649 0.000000 39 H 8.314384 4.705795 2.453752 0.000000 40 H 6.591360 6.321155 4.956601 4.303256 0.000000 41 H 4.195519 4.776355 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824415 10.690394 8.998538 43 H 3.228092 6.971485 8.519753 10.598530 9.611409 41 42 43 41 H 0.000000 42 H 6.658469 0.000000 43 H 7.237092 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196610596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855117173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1760 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3306 1201. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001331 -0.000000241 -0.000000120 2 9 -0.000000317 -0.000001660 0.000000069 3 9 -0.000001175 0.000001164 0.000000113 4 8 0.000001058 0.000000673 -0.000000115 5 1 0.000001185 0.000000767 -0.000000130 6 7 -0.000000078 0.000002060 -0.000000025 7 7 0.000000838 0.000001401 -0.000000094 8 7 0.000000308 0.000001763 -0.000000033 9 7 0.000000059 -0.000000134 -0.000000034 10 7 -0.000001050 -0.000001898 0.000000173 11 6 0.000000603 0.000001677 -0.000000101 12 6 -0.000000195 0.000002042 -0.000000043 13 6 0.000000250 0.000001668 -0.000000002 14 6 0.000000369 0.000000858 -0.000000042 15 6 -0.000000273 0.000000272 -0.000000032 16 6 0.000000032 -0.000000502 0.000000033 17 6 -0.000000442 -0.000000903 0.000000083 18 6 -0.000001292 -0.000000931 0.000000150 19 6 -0.000001504 -0.000000031 0.000000148 20 6 -0.000001077 0.000000333 0.000000053 21 6 0.000000021 0.000000526 -0.000000038 22 6 0.000000455 0.000000071 -0.000000006 23 6 0.000001201 -0.000000745 -0.000000092 24 6 0.000000516 -0.000000578 -0.000000049 25 6 0.000000236 -0.000000886 0.000000004 26 6 0.000000685 -0.000001256 0.000000012 27 6 0.000000382 -0.000001349 0.000000020 28 6 -0.000000456 -0.000001375 0.000000166 29 6 -0.000000949 -0.000001160 0.000000206 30 6 -0.000000563 -0.000000755 0.000000090 31 6 -0.000000540 -0.000001875 -0.000000222 32 1 0.000000968 0.000001465 -0.000000113 33 1 -0.000000740 0.000002361 0.000000032 34 1 0.000000579 -0.000000603 -0.000000026 35 1 -0.000001633 -0.000001329 0.000000151 36 1 -0.000000408 0.000000906 0.000000020 37 1 0.000001629 -0.000001053 -0.000000136 38 1 0.000001279 -0.000001297 -0.000000103 39 1 0.000000737 -0.000001781 -0.000000070 40 1 -0.000001472 -0.000001039 0.000000118 41 1 -0.000000915 -0.000000530 0.000000081 42 1 -0.000000315 0.000001888 -0.000000006 43 1 0.000000675 0.000002016 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000883 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 0.000000079 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 97 DE= 7.73D-12 DEPred=-7.55D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00183 0.00240 0.00817 0.01064 Eigenvalues --- 0.01185 0.01416 0.01537 0.01580 0.01804 Eigenvalues --- 0.01856 0.01886 0.01967 0.02048 0.02082 Eigenvalues --- 0.02102 0.02131 0.02152 0.02161 0.02190 Eigenvalues --- 0.02202 0.02212 0.02237 0.02276 0.02349 Eigenvalues --- 0.02452 0.02515 0.02586 0.02627 0.02734 Eigenvalues --- 0.02929 0.03567 0.04501 0.05306 0.05630 Eigenvalues --- 0.05827 0.06174 0.06620 0.07176 0.07607 Eigenvalues --- 0.08305 0.08830 0.09564 0.09925 0.12325 Eigenvalues --- 0.13149 0.14272 0.15699 0.15892 0.15961 Eigenvalues --- 0.15999 0.16004 0.16017 0.16068 0.16097 Eigenvalues --- 0.16654 0.17652 0.18209 0.20014 0.21260 Eigenvalues --- 0.21991 0.22306 0.22799 0.22961 0.23887 Eigenvalues --- 0.24112 0.24295 0.24466 0.24834 0.24990 Eigenvalues --- 0.25014 0.25353 0.25975 0.26954 0.28286 Eigenvalues --- 0.28399 0.29621 0.30685 0.30976 0.31821 Eigenvalues --- 0.32374 0.33224 0.34385 0.34840 0.35010 Eigenvalues --- 0.35033 0.35221 0.35268 0.35371 0.35419 Eigenvalues --- 0.35435 0.35516 0.35688 0.35721 0.35772 Eigenvalues --- 0.35990 0.36044 0.36458 0.40473 0.40617 Eigenvalues --- 0.42241 0.42564 0.44036 0.45818 0.46402 Eigenvalues --- 0.46650 0.47842 0.48579 0.48740 0.49943 Eigenvalues --- 0.50496 0.51262 0.52217 0.52960 0.53693 Eigenvalues --- 0.55029 0.56768 0.57735 0.58396 0.63757 Eigenvalues --- 0.66189 0.67784 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.45428053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63662 0.36338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.823893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728647 5.240382 7.314403 2 9 0 -1.080626 8.017086 3.887010 3 9 0 3.943624 9.708297 4.068844 4 8 0 3.113802 5.632455 4.849645 5 1 0 3.281596 5.418359 3.910212 6 7 0 5.204466 7.488176 0.927152 7 7 0 4.348002 6.049864 2.433575 8 7 0 4.956664 7.084290 3.061646 9 7 0 2.067655 7.504420 8.474070 10 7 0 -0.542246 9.411731 15.372970 11 6 0 4.520726 6.341038 1.156777 12 6 0 5.456246 7.929062 2.149065 13 6 0 4.961093 7.153282 4.512940 14 6 0 3.563067 6.915938 5.054272 15 6 0 2.450677 8.030457 4.956290 16 6 0 1.092908 7.559625 4.618230 17 6 0 0.153882 8.435534 4.211366 18 6 0 0.396614 9.854048 4.352597 19 6 0 1.686381 10.264969 4.332913 20 6 0 2.694084 9.394442 4.473629 21 6 0 3.120428 7.537258 6.307383 22 6 0 2.339132 6.871195 7.369676 23 6 0 1.068074 5.464913 8.880169 24 6 0 1.346618 6.719934 9.346410 25 6 0 0.942626 7.281764 10.650066 26 6 0 0.409620 6.470477 11.659749 27 6 0 0.023992 7.013121 12.874825 28 6 0 0.173766 8.386763 13.098843 29 6 0 0.711791 9.207167 12.101263 30 6 0 1.091807 8.653219 10.888914 31 6 0 -0.222120 8.953572 14.356543 32 1 0 4.140516 5.702664 0.372658 33 1 0 5.982637 8.833440 2.414475 34 1 0 0.856279 6.508223 4.715158 35 1 0 -0.442584 10.492119 4.624817 36 1 0 3.766616 8.309349 6.712136 37 1 0 0.510244 4.672838 9.357721 38 1 0 0.301954 5.402389 11.507411 39 1 0 -0.386397 6.377731 13.651188 40 1 0 0.828450 10.270499 12.276954 41 1 0 1.508821 9.282361 10.111847 42 1 0 5.361604 8.118911 4.807342 43 1 0 5.603863 6.362637 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949962 5.304370 0.000000 4 O 2.854367 4.919996 4.232109 0.000000 5 H 3.745910 5.077687 4.343618 0.978022 0.000000 6 N 7.611233 6.967272 4.048318 4.816692 4.108554 7 N 5.598104 5.954195 4.027624 2.744973 1.927817 8 N 5.648543 6.164431 2.987660 2.949730 2.510228 9 N 2.566247 5.587094 5.270897 4.211311 5.162762 10 N 9.354016 11.582839 12.165289 11.763927 12.726492 11 C 6.850074 6.452786 4.489055 4.014823 3.157244 12 C 6.914096 6.764532 3.023120 4.249069 3.759571 13 C 4.685733 6.135170 2.785779 2.416355 2.488765 14 C 3.358687 4.913136 2.985492 1.375151 1.905477 15 C 3.723780 3.689666 2.414871 2.490285 2.933899 16 C 3.612811 2.338419 3.611814 2.802062 3.142716 17 C 4.724163 1.343247 4.000298 4.126231 4.356218 18 C 5.642032 2.402798 3.561325 5.044999 5.309818 19 C 5.842735 3.592789 2.339821 4.874908 5.119865 20 C 5.124283 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872093 3.225232 2.398608 3.203457 22 C 1.742210 5.013658 4.638862 2.912927 3.868703 23 C 1.714175 6.005176 7.030217 4.523074 5.440802 24 C 2.542454 6.113850 6.597534 4.952418 5.915275 25 C 3.988949 7.097405 7.629321 6.409299 7.373513 26 C 4.704784 8.064012 8.977444 7.375120 8.331298 27 C 6.080028 9.110924 10.008636 8.709574 9.670550 28 C 6.765879 9.304194 9.874167 9.180375 10.144011 29 C 6.299477 8.491348 8.672695 8.434108 9.383618 30 C 4.982986 7.358722 7.467223 7.048848 7.997611 31 C 8.196647 10.546334 11.124738 10.608455 11.571499 32 H 7.363331 6.705784 5.453958 4.593744 3.651419 33 H 7.417263 7.261162 2.767650 4.940301 4.603872 34 H 3.020682 2.591157 4.493316 2.425174 2.778112 35 H 6.287198 2.660309 4.490245 6.026173 6.334289 36 H 3.732908 5.618051 2.995894 3.325779 4.055102 37 H 2.445764 6.606325 8.069459 5.293593 6.157235 38 H 4.432044 8.174269 9.334607 7.230855 8.160634 39 H 6.776564 9.925150 11.030098 9.501262 10.452807 40 H 7.123156 8.894583 8.797355 9.049818 9.978154 41 H 4.920529 6.859646 6.528980 6.602162 7.518877 42 H 5.269693 6.508433 2.254373 3.352143 3.524805 43 H 4.697687 6.961444 3.828024 2.595564 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172871 6.618407 6.149571 0.000000 10 N 15.665453 14.235330 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804730 15.400097 12 C 1.323194 2.200122 1.340159 7.188086 14.596297 13 C 3.609606 2.432523 1.452940 4.917910 12.382552 14 C 4.478254 2.869540 2.437420 3.778570 11.382360 15 C 4.910333 3.726484 3.280988 3.577457 10.925782 16 C 5.525764 4.200920 4.192554 3.977522 11.034875 17 C 6.098520 5.142238 5.120004 4.764467 11.225817 18 C 6.359752 5.811018 5.489278 5.029878 11.069134 19 C 5.629094 5.334681 4.735778 4.991511 11.295028 20 C 4.744825 4.252466 3.528423 4.468571 11.369686 21 C 5.769966 4.327317 3.756562 2.409138 9.955586 22 C 7.077917 5.392146 5.045395 1.301677 8.877465 23 C 9.189875 7.256630 7.183226 2.307308 7.767043 24 C 9.292850 7.566015 7.256958 1.377057 6.865348 25 C 10.617953 8.979136 8.586945 2.459720 5.389567 26 C 11.798936 10.040421 9.745756 3.737200 4.831670 27 C 13.031111 11.342162 10.983388 4.876943 3.509228 28 C 13.200964 11.689024 11.194547 5.074826 2.595166 29 C 12.165517 10.800684 10.209811 4.230158 3.509775 30 C 10.840110 9.427249 8.869317 2.846662 4.832414 31 C 14.558288 13.094836 12.565379 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554295 16.146046 33 H 2.151142 3.228109 2.128609 7.335672 14.520025 34 H 5.849446 4.196170 4.458600 4.072991 11.134414 35 H 7.388204 6.890927 6.573331 5.481277 10.802776 36 H 6.017290 4.873333 4.030269 2.576585 9.736096 37 H 10.051683 8.035446 8.076281 3.350258 7.729687 38 H 11.845970 9.956115 9.789079 4.091135 5.632943 39 H 13.942450 12.180184 11.882169 5.839036 3.491987 40 H 12.478334 11.273559 10.588484 4.862998 3.493080 41 H 10.061585 8.801468 8.150121 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967152 12.172072 43 H 4.155995 2.792318 2.085213 5.150377 12.513609 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054391 3.612586 1.517844 0.000000 15 C 4.644948 4.113909 2.695957 1.577709 0.000000 16 C 5.021608 5.027125 3.890894 2.589624 1.476314 17 C 5.725972 5.711801 4.984415 3.826514 2.448319 18 C 6.289897 5.844741 5.306063 4.376215 2.812313 19 C 5.789524 4.943434 4.520923 3.906190 2.442497 20 C 4.864299 3.896213 3.188051 2.689844 1.467196 21 C 5.469965 4.785517 2.599137 1.467057 1.586589 22 C 6.606098 6.171731 3.887827 2.619373 2.679694 23 C 8.505245 8.404514 6.089243 4.792489 4.887784 24 C 8.791394 8.375727 6.051004 4.834616 4.712702 25 C 10.188734 9.646698 7.336818 6.189786 5.937494 26 C 11.279644 10.865037 8.500530 7.333143 7.178844 27 C 12.569207 12.057789 9.711629 8.584611 8.344277 28 C 12.872218 12.166007 9.907457 8.852447 8.462413 29 C 11.937523 11.099084 8.936311 7.939747 7.447080 30 C 10.574411 9.795800 7.607512 6.570261 6.118038 31 C 14.267227 13.502444 11.269573 10.247529 9.816351 32 H 1.080243 3.137454 4.463135 4.870625 5.411457 33 H 3.151358 1.079550 2.875767 4.061978 4.424969 34 H 5.110597 5.455577 4.160107 2.758247 2.217531 35 H 7.341200 6.891647 6.352957 5.386905 3.813215 36 H 5.941797 4.880686 2.756761 2.175211 2.211893 37 H 9.280212 9.329023 7.030972 5.733315 5.866129 38 H 11.216716 10.978591 8.584627 7.387062 7.378410 39 H 13.423543 12.993920 10.616247 9.476017 9.294177 40 H 12.358475 11.378619 9.331436 8.420116 7.825697 41 H 9.895263 8.989966 6.913676 5.949702 5.388332 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904381 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639048 3.741735 4.075275 3.659977 2.644533 22 C 3.097977 4.146974 4.666214 4.600621 3.857441 23 C 4.748954 5.608749 6.341473 6.640812 6.123945 24 C 4.808860 5.543877 5.971879 6.149623 5.719497 25 C 6.040102 6.588638 6.824433 7.025603 6.758652 26 C 7.157941 7.707480 8.052527 8.349300 8.087562 27 C 8.343417 8.780413 8.991000 9.289904 9.131274 28 C 8.570285 8.887633 8.871269 9.091600 9.042220 29 C 7.671729 7.947147 7.782006 7.900382 7.883232 30 C 6.365331 6.746610 6.681971 6.777346 6.653765 31 C 9.925076 10.165351 10.063430 10.287629 10.313613 32 H 5.546269 6.172318 6.862267 6.520815 5.704328 33 H 5.512585 6.112408 6.000134 4.918078 3.920386 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394363 3.716521 2.708997 37 H 5.579947 6.385126 7.204798 7.609463 7.135618 38 H 7.262237 7.902794 8.427193 8.776944 8.434029 39 H 9.229277 9.676605 9.957996 10.307147 10.139896 40 H 8.128643 8.299148 7.947034 7.990236 8.070932 41 H 5.772403 6.112990 5.893453 5.864565 5.762544 42 H 4.309330 5.251267 5.279073 4.282279 2.975568 43 H 4.676042 5.872332 6.293941 5.559264 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409572 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137205 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295020 7.319065 9.048435 9.453514 10.878657 33 H 5.002705 6.455970 8.792333 8.602982 9.779283 34 H 2.953043 3.062199 4.298915 4.661946 5.985729 35 H 4.925168 5.327596 6.757434 6.302702 6.966262 36 H 1.085130 2.130342 4.480325 3.914335 4.953598 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288223 4.840282 2.737379 2.738097 2.162765 39 H 8.220328 6.865086 5.070635 4.653124 3.404455 40 H 6.954103 6.157825 5.889756 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147707 42 H 2.758861 4.154237 6.485833 6.219355 7.373304 43 H 3.083161 4.120400 6.095787 6.160570 7.452851 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912495 13.227518 13.597620 12.712115 11.339843 33 H 11.050666 12.175300 12.169561 11.034281 9.786155 34 H 6.959042 8.217529 8.618637 7.865095 6.540011 35 H 8.148013 8.965699 8.753373 7.673391 6.706328 36 H 6.255377 7.325720 7.328341 6.259450 4.971752 37 H 2.922493 4.252457 5.282277 5.303563 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613650 9.736383 9.784396 8.718162 7.449978 43 H 8.519387 9.748375 10.033715 9.152537 7.834447 31 32 33 34 35 31 C 0.000000 32 H 15.005001 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004948 5.503857 6.081062 0.000000 35 H 9.855061 7.875566 6.994304 4.191256 0.000000 36 H 8.646502 6.864663 4.863673 3.962579 5.180612 37 H 6.621878 9.745295 9.770689 5.004175 7.561236 38 H 4.582915 11.781657 11.257165 6.903973 8.592426 39 H 2.675719 14.045213 13.147579 9.022965 9.920016 40 H 2.676319 13.173730 11.220485 8.446079 7.760145 41 H 4.595836 10.704758 8.914376 6.102942 5.948025 42 H 11.093326 5.195741 2.573334 4.785474 6.273279 43 H 11.398810 4.810915 3.530616 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591582 2.279648 0.000000 39 H 8.314391 4.705793 2.453752 0.000000 40 H 6.591367 6.321154 4.956601 4.303256 0.000000 41 H 4.195524 4.776355 4.296313 4.955367 2.475280 42 H 2.491686 7.491132 8.824425 10.690409 8.998551 43 H 3.228099 6.971495 8.519773 10.598558 9.611435 41 42 43 41 H 0.000000 42 H 6.658478 0.000000 43 H 7.237110 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643757 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9208505720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8867011958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000023 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1771 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000353 -0.000000094 2 9 -0.000000229 -0.000001649 0.000000029 3 9 -0.000001163 0.000001072 0.000000016 4 8 0.000001114 0.000000630 -0.000000144 5 1 0.000001192 0.000000815 -0.000000078 6 7 0.000000084 0.000001988 0.000000042 7 7 0.000000739 0.000001427 -0.000000172 8 7 0.000000328 0.000001788 -0.000000088 9 7 0.000000048 -0.000000129 0.000000025 10 7 -0.000000894 -0.000001968 0.000000100 11 6 0.000000598 0.000001518 -0.000000057 12 6 -0.000000240 0.000002218 -0.000000003 13 6 0.000000131 0.000001729 -0.000000045 14 6 0.000000264 0.000000871 -0.000000041 15 6 -0.000000206 0.000000210 0.000000070 16 6 -0.000000070 -0.000000458 -0.000000026 17 6 -0.000000552 -0.000001096 0.000000056 18 6 -0.000001211 -0.000000639 0.000000146 19 6 -0.000001679 -0.000000297 0.000000099 20 6 -0.000000962 0.000000580 0.000000212 21 6 0.000000137 0.000000599 -0.000000009 22 6 0.000000262 0.000000105 -0.000000080 23 6 0.000001202 -0.000000675 -0.000000136 24 6 0.000000487 -0.000000569 -0.000000019 25 6 0.000000174 -0.000000882 -0.000000028 26 6 0.000000650 -0.000001215 -0.000000090 27 6 0.000000371 -0.000001591 -0.000000024 28 6 -0.000000364 -0.000001447 0.000000024 29 6 -0.000000836 -0.000001029 0.000000031 30 6 -0.000000552 -0.000000846 0.000000044 31 6 -0.000000787 -0.000001660 0.000000254 32 1 0.000001019 0.000001418 -0.000000118 33 1 -0.000000689 0.000002345 0.000000050 34 1 0.000000592 -0.000000617 -0.000000088 35 1 -0.000001624 -0.000001360 0.000000213 36 1 -0.000000380 0.000000899 0.000000040 37 1 0.000001686 -0.000001045 -0.000000138 38 1 0.000001269 -0.000001261 -0.000000082 39 1 0.000000742 -0.000001778 -0.000000021 40 1 -0.000001436 -0.000001020 0.000000167 41 1 -0.000000916 -0.000000539 0.000000093 42 1 -0.000000283 0.000001884 -0.000000003 43 1 0.000000656 0.000002025 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000882 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 0.000000051 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 98 DE= -3.32D-11 DEPred=-1.82D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00198 0.00278 0.00959 0.01027 Eigenvalues --- 0.01178 0.01449 0.01578 0.01594 0.01804 Eigenvalues --- 0.01852 0.01889 0.01975 0.02055 0.02082 Eigenvalues --- 0.02104 0.02149 0.02158 0.02176 0.02200 Eigenvalues --- 0.02212 0.02220 0.02240 0.02275 0.02365 Eigenvalues --- 0.02455 0.02500 0.02588 0.02618 0.02760 Eigenvalues --- 0.02904 0.03623 0.04714 0.05271 0.05611 Eigenvalues --- 0.05886 0.06153 0.06579 0.07232 0.07700 Eigenvalues --- 0.08271 0.08846 0.09490 0.09948 0.12390 Eigenvalues --- 0.12996 0.14326 0.15708 0.15893 0.15964 Eigenvalues --- 0.16001 0.16008 0.16021 0.16067 0.16105 Eigenvalues --- 0.16653 0.17690 0.18206 0.19892 0.21234 Eigenvalues --- 0.21993 0.22286 0.22840 0.22959 0.23896 Eigenvalues --- 0.24167 0.24291 0.24540 0.24817 0.24999 Eigenvalues --- 0.25027 0.25421 0.25979 0.26938 0.28113 Eigenvalues --- 0.28345 0.29864 0.30570 0.30818 0.31722 Eigenvalues --- 0.32437 0.33255 0.34415 0.34802 0.35006 Eigenvalues --- 0.35055 0.35221 0.35266 0.35370 0.35420 Eigenvalues --- 0.35439 0.35515 0.35685 0.35718 0.35775 Eigenvalues --- 0.35989 0.36053 0.36419 0.40551 0.40673 Eigenvalues --- 0.42250 0.42560 0.43782 0.45829 0.46612 Eigenvalues --- 0.46660 0.47830 0.48626 0.48871 0.50005 Eigenvalues --- 0.50752 0.51097 0.52078 0.52986 0.53717 Eigenvalues --- 0.54824 0.56744 0.57697 0.58411 0.63810 Eigenvalues --- 0.65871 0.67951 1.28342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.98875188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81836 0.18164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 -0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 -0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 -0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 -0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 -0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.004101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728641 5.240383 7.314400 2 9 0 -1.080637 8.017099 3.887021 3 9 0 3.943614 9.708293 4.068814 4 8 0 3.113795 5.632457 4.849640 5 1 0 3.281590 5.418361 3.910207 6 7 0 5.204500 7.488161 0.927156 7 7 0 4.348003 6.049866 2.433574 8 7 0 4.956669 7.084287 3.061648 9 7 0 2.067643 7.504424 8.474065 10 7 0 -0.542229 9.411726 15.372977 11 6 0 4.520744 6.341032 1.156777 12 6 0 5.456272 7.929049 2.149069 13 6 0 4.961088 7.153283 4.512941 14 6 0 3.563059 6.915940 5.054267 15 6 0 2.450672 8.030458 4.956284 16 6 0 1.092900 7.559630 4.618226 17 6 0 0.153872 8.435542 4.211374 18 6 0 0.396608 9.854056 4.352614 19 6 0 1.686376 10.264971 4.332919 20 6 0 2.694079 9.394443 4.473622 21 6 0 3.120420 7.537261 6.307379 22 6 0 2.339121 6.871198 7.369670 23 6 0 1.068070 5.464914 8.880167 24 6 0 1.346611 6.719936 9.346405 25 6 0 0.942620 7.281765 10.650063 26 6 0 0.409632 6.470474 11.659752 27 6 0 0.024009 7.013117 12.874830 28 6 0 0.173770 8.386761 13.098844 29 6 0 0.711777 9.207169 12.101257 30 6 0 1.091789 8.653222 10.888907 31 6 0 -0.222110 8.953569 14.356547 32 1 0 4.140536 5.702658 0.372656 33 1 0 5.982672 8.833421 2.414481 34 1 0 0.856272 6.508228 4.715146 35 1 0 -0.442584 10.492127 4.624851 36 1 0 3.766608 8.309351 6.712133 37 1 0 0.510242 4.672837 9.357720 38 1 0 0.301978 5.402385 11.507418 39 1 0 -0.386365 6.377724 13.651199 40 1 0 0.828426 10.270503 12.276945 41 1 0 1.508789 9.282366 10.111834 42 1 0 5.361597 8.118912 4.807343 43 1 0 5.603856 6.362639 4.907856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949971 5.304364 0.000000 4 O 2.854367 4.920001 4.232107 0.000000 5 H 3.745911 5.077696 4.343610 0.978021 0.000000 6 N 7.611241 6.967319 4.048313 4.816697 4.108558 7 N 5.598105 5.954212 4.027608 2.744972 1.927817 8 N 5.648544 6.164450 2.987653 2.949731 2.510230 9 N 2.566247 5.587081 5.270914 4.211312 5.162763 10 N 9.354016 11.582834 12.165313 11.763928 12.726494 11 C 6.850079 6.452822 4.489041 4.014826 3.157246 12 C 6.914102 6.764570 3.023122 4.249073 3.759575 13 C 4.685730 6.135177 2.785781 2.416355 2.488766 14 C 3.358687 4.913138 2.985494 1.375151 1.905476 15 C 3.723783 3.689667 2.414872 2.490284 2.933897 16 C 3.612814 2.338419 3.611810 2.802064 3.142719 17 C 4.724162 1.343247 4.000294 4.126235 4.356225 18 C 5.642027 2.402799 3.561325 5.045002 5.309824 19 C 5.842730 3.592786 2.339821 4.874906 5.119865 20 C 5.124286 4.060747 1.350447 3.803958 4.058551 21 C 2.868238 4.872089 3.225244 2.398609 3.203458 22 C 1.742210 5.013649 4.638875 2.912928 3.868703 23 C 1.714175 6.005172 7.030230 4.523075 5.440803 24 C 2.542454 6.113840 6.597551 4.952419 5.915276 25 C 3.988949 7.097395 7.629340 6.409299 7.373514 26 C 4.704785 8.064012 8.977463 7.375120 8.331298 27 C 6.080028 9.110924 10.008656 8.709574 9.670551 28 C 6.765879 9.304186 9.874189 9.180376 10.144012 29 C 6.299477 8.491330 8.672718 8.434110 9.383619 30 C 4.982986 7.358701 7.467245 7.048849 7.997612 31 C 8.196647 10.546328 11.124762 10.608456 11.571501 32 H 7.363338 6.705822 5.453941 4.593747 3.651422 33 H 7.417271 7.261204 2.767666 4.940307 4.603876 34 H 3.020691 2.591158 4.493311 2.425175 2.778111 35 H 6.287186 2.660313 4.490245 6.026173 6.334294 36 H 3.732907 5.618047 2.995915 3.325779 4.055102 37 H 2.445764 6.606325 8.069472 5.293594 6.157237 38 H 4.432044 8.174277 9.334623 7.230854 8.160634 39 H 6.776564 9.925157 11.030118 9.501262 10.452808 40 H 7.123156 8.894559 8.797380 9.049820 9.978156 41 H 4.920529 6.859616 6.529003 6.602164 7.518878 42 H 5.269690 6.508436 2.254381 3.352144 3.524806 43 H 4.697680 6.961450 3.828028 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149573 0.000000 10 N 15.665464 14.235330 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188093 14.596304 13 C 3.609605 2.432524 1.452940 4.917908 12.382545 14 C 4.478260 2.869539 2.437421 3.778571 11.382360 15 C 4.910350 3.726483 3.280992 3.577457 10.925788 16 C 5.525790 4.200926 4.192564 3.977520 11.034880 17 C 6.098562 5.142252 5.120021 4.764455 11.225812 18 C 6.359800 5.811032 5.489296 5.029859 11.069122 19 C 5.629129 5.334686 4.735789 4.991500 11.295025 20 C 4.744844 4.252465 3.528428 4.468573 11.369694 21 C 5.769974 4.327316 3.756563 2.409138 9.955586 22 C 7.077926 5.392146 5.045396 1.301677 8.877465 23 C 9.189884 7.256631 7.183226 2.307307 7.767044 24 C 9.292860 7.566015 7.256959 1.377057 6.865348 25 C 10.617963 8.979136 8.586945 2.459720 5.389567 26 C 11.798944 10.040420 9.745754 3.737199 4.831670 27 C 13.031120 11.342161 10.983386 4.876942 3.509229 28 C 13.200974 11.689024 11.194547 5.074826 2.595166 29 C 12.165529 10.800685 10.209813 4.230158 3.509776 30 C 10.840122 9.427250 8.869320 2.846663 4.832414 31 C 14.558299 13.094835 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146055 33 H 2.151143 3.228110 2.128609 7.335682 14.520034 34 H 5.849464 4.196171 4.458605 4.072996 11.134427 35 H 7.388256 6.890943 6.573349 5.481246 10.802750 36 H 6.017296 4.873332 4.030270 2.576585 9.736094 37 H 10.051692 8.035447 8.076282 3.350257 7.729688 38 H 11.845975 9.956113 9.789075 4.091134 5.632943 39 H 13.942458 12.180182 11.882165 5.839035 3.491987 40 H 12.478348 11.273560 10.588488 4.862998 3.493080 41 H 10.061599 8.801470 8.150126 2.481066 5.648277 42 H 3.934257 3.308037 2.069268 4.967150 12.172064 43 H 4.155991 2.792322 2.085213 5.150370 12.513595 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644956 4.113925 2.695956 1.577706 0.000000 16 C 5.021626 5.027148 3.890897 2.589624 1.476315 17 C 5.726003 5.711837 4.984421 3.826515 2.448320 18 C 6.289930 5.844781 5.306067 4.376215 2.812313 19 C 5.789544 4.943465 4.520923 3.906186 2.442494 20 C 4.864308 3.896233 3.188052 2.689843 1.467197 21 C 5.469970 4.785525 2.599135 1.467058 1.586588 22 C 6.606103 6.171739 3.887825 2.619374 2.679694 23 C 8.505251 8.404521 6.089240 4.792490 4.887787 24 C 8.791400 8.375734 6.051001 4.834616 4.712704 25 C 10.188740 9.646705 7.336814 6.189786 5.937497 26 C 11.279649 10.865041 8.500522 7.333142 7.178849 27 C 12.569213 12.057793 9.711621 8.584610 8.344282 28 C 12.872225 12.166014 9.907452 8.852447 8.462418 29 C 11.937530 11.099093 8.936309 7.939749 7.447083 30 C 10.574418 9.795811 7.607511 6.570262 6.118039 31 C 14.267234 13.502451 11.269567 10.247529 9.816356 32 H 1.080243 3.137455 4.463136 4.870628 5.411464 33 H 3.151358 1.079550 2.875767 4.061986 4.424990 34 H 5.110607 5.455593 4.160108 2.758248 2.217531 35 H 7.341237 6.891688 6.352958 5.386900 3.813213 36 H 5.941800 4.880692 2.756759 2.175212 2.211894 37 H 9.280219 9.329029 7.030968 5.733315 5.866133 38 H 11.216721 10.978592 8.584617 7.387060 7.378415 39 H 13.423549 12.993922 10.616237 9.476016 9.294184 40 H 12.358483 11.378631 9.331436 8.420118 7.825698 41 H 9.895270 8.989979 6.913679 5.949705 5.388331 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639048 3.741730 4.075266 3.659969 2.644534 22 C 3.097975 4.146965 4.666200 4.600612 3.857442 23 C 4.748957 5.608744 6.341464 6.640806 6.123949 24 C 4.808860 5.543868 5.971864 6.149614 5.719500 25 C 6.040103 6.588629 6.824417 7.025595 6.758657 26 C 7.157947 7.707479 8.052519 8.349297 8.087569 27 C 8.343424 8.780412 8.990992 9.289901 9.131281 28 C 8.570288 8.887626 8.871254 9.091595 9.042226 29 C 7.671727 7.947133 7.781983 7.900371 7.883237 30 C 6.365327 6.746593 6.681946 6.777333 6.653768 31 C 9.925081 10.165346 10.063417 10.287624 10.313620 32 H 5.546286 6.172350 6.862300 6.520834 5.704335 33 H 5.512613 6.112449 6.000180 4.918119 3.920414 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394353 3.716514 2.708999 37 H 5.579952 6.385125 7.204792 7.609459 7.135624 38 H 7.262247 7.902799 8.427191 8.776943 8.434037 39 H 9.229287 9.676609 9.957992 10.307147 10.139904 40 H 8.128638 8.299129 7.947007 7.990223 8.070935 41 H 5.772393 6.112965 5.893419 5.864547 5.762544 42 H 4.309331 5.251269 5.279073 4.282277 2.975567 43 H 4.676045 5.872336 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950438 3.765441 2.422072 30 C 5.133333 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319070 9.048442 9.453521 10.878664 33 H 5.002716 6.455980 8.792340 8.602991 9.779292 34 H 2.953046 3.062203 4.298925 4.661954 5.985737 35 H 4.925153 5.327574 6.757415 6.302676 6.966232 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931788 3.482804 1.080099 2.211392 2.943400 38 H 6.288221 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889755 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485829 6.219352 7.373300 43 H 3.083157 4.120395 6.095779 6.160562 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227527 13.597629 12.712123 11.339851 33 H 11.050671 12.175306 12.169571 11.034294 9.786168 34 H 6.959056 8.217543 8.618648 7.865100 6.540014 35 H 8.147994 8.965678 8.753344 7.673351 6.706286 36 H 6.255372 7.325715 7.328339 6.259451 4.971754 37 H 2.922495 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736374 9.784390 8.718160 7.449978 43 H 8.519372 9.748359 10.033703 9.152530 7.834442 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458332 4.167037 0.000000 34 H 10.004959 5.503867 6.081082 0.000000 35 H 9.855034 7.875605 6.994351 4.191257 0.000000 36 H 8.646499 6.864666 4.863682 3.962582 5.180594 37 H 6.621879 9.745303 9.770696 5.004186 7.561221 38 H 4.582916 11.781664 11.257166 6.903991 8.592414 39 H 2.675719 14.045222 13.147582 9.022983 9.920002 40 H 2.676319 13.173738 11.220501 8.446081 7.760099 41 H 4.595836 10.704765 8.914394 6.102939 5.947972 42 H 11.093320 5.195741 2.573333 4.785474 6.273274 43 H 11.398797 4.810916 3.530607 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591575 2.279653 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591370 6.321153 4.956601 4.303256 0.000000 41 H 4.195530 4.776352 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824413 10.690398 8.998552 43 H 3.228093 6.971486 8.519754 10.598539 9.611431 41 42 43 41 H 0.000000 42 H 6.658482 0.000000 43 H 7.237110 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201887674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860394095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000016 0.000007 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3451 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001331 -0.000000212 -0.000000149 2 9 -0.000000281 -0.000001642 0.000000052 3 9 -0.000001280 0.000001180 0.000000217 4 8 0.000001060 0.000000594 -0.000000149 5 1 0.000001175 0.000000783 -0.000000092 6 7 -0.000000043 0.000002137 -0.000000252 7 7 0.000000992 0.000001565 0.000000114 8 7 0.000000213 0.000001602 -0.000000094 9 7 0.000000094 -0.000000154 -0.000000087 10 7 -0.000000970 -0.000001948 0.000000088 11 6 0.000000727 0.000001672 0.000000005 12 6 -0.000000385 0.000001912 0.000000086 13 6 0.000000353 0.000001713 -0.000000291 14 6 0.000000409 0.000000790 0.000000025 15 6 -0.000000448 0.000000476 -0.000000180 16 6 0.000000053 -0.000000455 0.000000060 17 6 -0.000000418 -0.000000978 0.000000128 18 6 -0.000001514 -0.000001141 0.000000102 19 6 -0.000001200 0.000000244 0.000000166 20 6 -0.000000995 0.000000053 0.000000037 21 6 -0.000000024 0.000000560 0.000000062 22 6 0.000000423 0.000000069 0.000000061 23 6 0.000001164 -0.000000775 -0.000000111 24 6 0.000000561 -0.000000548 -0.000000068 25 6 0.000000213 -0.000000874 0.000000009 26 6 0.000000627 -0.000001254 -0.000000010 27 6 0.000000331 -0.000001538 -0.000000021 28 6 -0.000000397 -0.000001436 0.000000014 29 6 -0.000000812 -0.000001073 0.000000085 30 6 -0.000000527 -0.000000756 0.000000084 31 6 -0.000000668 -0.000001718 0.000000160 32 1 0.000000981 0.000001460 -0.000000121 33 1 -0.000000752 0.000002395 0.000000018 34 1 0.000000596 -0.000000574 -0.000000010 35 1 -0.000001672 -0.000001295 0.000000104 36 1 -0.000000421 0.000000889 0.000000010 37 1 0.000001625 -0.000001049 -0.000000142 38 1 0.000001220 -0.000001270 -0.000000115 39 1 0.000000699 -0.000001765 -0.000000063 40 1 -0.000001428 -0.000001031 0.000000162 41 1 -0.000000898 -0.000000545 0.000000116 42 1 -0.000000332 0.000001899 0.000000030 43 1 0.000000619 0.000002037 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000075 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 99 DE= 1.55D-11 DEPred=-1.00D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00180 0.00297 0.00934 0.01078 Eigenvalues --- 0.01234 0.01493 0.01574 0.01604 0.01805 Eigenvalues --- 0.01855 0.01891 0.01991 0.02058 0.02089 Eigenvalues --- 0.02104 0.02150 0.02158 0.02183 0.02202 Eigenvalues --- 0.02203 0.02212 0.02235 0.02276 0.02356 Eigenvalues --- 0.02452 0.02513 0.02593 0.02611 0.02809 Eigenvalues --- 0.02857 0.03636 0.04916 0.05312 0.05647 Eigenvalues --- 0.05915 0.06134 0.06715 0.07299 0.07712 Eigenvalues --- 0.08311 0.08979 0.09561 0.10006 0.12479 Eigenvalues --- 0.13029 0.14405 0.15693 0.15898 0.15966 Eigenvalues --- 0.16001 0.16008 0.16022 0.16076 0.16105 Eigenvalues --- 0.16714 0.17690 0.18227 0.19918 0.21317 Eigenvalues --- 0.22011 0.22434 0.22794 0.22951 0.23902 Eigenvalues --- 0.24151 0.24309 0.24543 0.24838 0.25007 Eigenvalues --- 0.25024 0.25405 0.25987 0.27087 0.28146 Eigenvalues --- 0.28410 0.29906 0.30783 0.30999 0.31822 Eigenvalues --- 0.32446 0.33237 0.34415 0.34853 0.35006 Eigenvalues --- 0.35059 0.35226 0.35274 0.35370 0.35421 Eigenvalues --- 0.35441 0.35514 0.35695 0.35720 0.35779 Eigenvalues --- 0.35990 0.36049 0.36532 0.40582 0.40931 Eigenvalues --- 0.42289 0.42567 0.44038 0.45832 0.46586 Eigenvalues --- 0.46675 0.47857 0.48757 0.48920 0.50042 Eigenvalues --- 0.50742 0.51111 0.52373 0.53100 0.53771 Eigenvalues --- 0.55016 0.56770 0.57804 0.58456 0.63750 Eigenvalues --- 0.66625 0.68035 1.28390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.16691271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03745 0.96255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00001 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.985969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240394 7.314391 2 9 0 -1.080640 8.017079 3.886991 3 9 0 3.943599 9.708298 4.068805 4 8 0 3.113799 5.632460 4.849645 5 1 0 3.281602 5.418361 3.910214 6 7 0 5.204514 7.488156 0.927164 7 7 0 4.348025 6.049860 2.433586 8 7 0 4.956677 7.084291 3.061657 9 7 0 2.067633 7.504429 8.474064 10 7 0 -0.542188 9.411714 15.372999 11 6 0 4.520770 6.341021 1.156788 12 6 0 5.456275 7.929054 2.149076 13 6 0 4.961085 7.153296 4.512950 14 6 0 3.563055 6.915947 5.054269 15 6 0 2.450662 8.030458 4.956275 16 6 0 1.092895 7.559622 4.618208 17 6 0 0.153865 8.435529 4.211351 18 6 0 0.396592 9.854045 4.352591 19 6 0 1.686358 10.264965 4.332902 20 6 0 2.694065 9.394444 4.473610 21 6 0 3.120404 7.537270 6.307375 22 6 0 2.339105 6.871206 7.369666 23 6 0 1.068050 5.464923 8.880160 24 6 0 1.346599 6.719942 9.346403 25 6 0 0.942617 7.281767 10.650065 26 6 0 0.409609 6.470478 11.659745 27 6 0 0.023997 7.013117 12.874829 28 6 0 0.173790 8.386756 13.098857 29 6 0 0.711816 9.207161 12.101279 30 6 0 1.091816 8.653218 10.888923 31 6 0 -0.222078 8.953560 14.356565 32 1 0 4.140573 5.702638 0.372670 33 1 0 5.982664 8.833433 2.414486 34 1 0 0.856272 6.508219 4.715128 35 1 0 -0.442605 10.492111 4.624823 36 1 0 3.766585 8.309365 6.712131 37 1 0 0.510222 4.672846 9.357711 38 1 0 0.301930 5.402393 11.507400 39 1 0 -0.386393 6.377726 13.651190 40 1 0 0.828490 10.270491 12.276977 41 1 0 1.508832 9.282361 10.111857 42 1 0 5.361587 8.118930 4.807349 43 1 0 5.603856 6.362658 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229625 0.000000 3 F 5.949969 5.304363 0.000000 4 O 2.854368 4.920003 4.232108 0.000000 5 H 3.745911 5.077699 4.343611 0.978021 0.000000 6 N 7.611239 6.967317 4.048314 4.816695 4.108556 7 N 5.598105 5.954220 4.027614 2.744972 1.927817 8 N 5.648545 6.164452 2.987656 2.949731 2.510229 9 N 2.566247 5.587099 5.270919 4.211311 5.162763 10 N 9.354017 11.582890 12.165321 11.763928 12.726495 11 C 6.850077 6.452827 4.489046 4.014824 3.157244 12 C 6.914101 6.764566 3.023121 4.249071 3.759573 13 C 4.685735 6.135177 2.785782 2.416355 2.488766 14 C 3.358689 4.913139 2.985494 1.375151 1.905476 15 C 3.723777 3.689668 2.414872 2.490284 2.933898 16 C 3.612805 2.338419 3.611809 2.802065 3.142721 17 C 4.724150 1.343247 4.000293 4.126236 4.356229 18 C 5.642014 2.402799 3.561325 5.045003 5.309828 19 C 5.842720 3.592786 2.339821 4.874906 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872089 3.225245 2.398609 3.203458 22 C 1.742211 5.013652 4.638876 2.912928 3.868703 23 C 1.714175 6.005174 7.030231 4.523075 5.440803 24 C 2.542454 6.113856 6.597554 4.952419 5.915277 25 C 3.988950 7.097424 7.629346 6.409299 7.373514 26 C 4.704785 8.064027 8.977468 7.375120 8.331298 27 C 6.080029 9.110949 10.008663 8.709574 9.670551 28 C 6.765880 9.304232 9.874197 9.180376 10.144014 29 C 6.299478 8.491391 8.672726 8.434110 9.383621 30 C 4.982987 7.358756 7.467252 7.048849 7.997614 31 C 8.196648 10.546380 11.124770 10.608455 11.571502 32 H 7.363334 6.705830 5.453947 4.593745 3.651420 33 H 7.417270 7.261196 2.767661 4.940304 4.603874 34 H 3.020684 2.591158 4.493309 2.425175 2.778111 35 H 6.287171 2.660314 4.490246 6.026173 6.334297 36 H 3.732909 5.618047 2.995917 3.325779 4.055102 37 H 2.445763 6.606324 8.069472 5.293594 6.157237 38 H 4.432044 8.174272 9.334628 7.230854 8.160634 39 H 6.776564 9.925172 11.030124 9.501262 10.452808 40 H 7.123157 8.894635 8.797389 9.049820 9.978159 41 H 4.920530 6.859685 6.529011 6.602164 7.518882 42 H 5.269695 6.508435 2.254380 3.352144 3.524806 43 H 4.697688 6.961451 3.828028 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618408 6.149572 0.000000 10 N 15.665466 14.235331 13.682966 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400109 12 C 1.323194 2.200122 1.340159 7.188092 14.596300 13 C 3.609606 2.432524 1.452940 4.917904 12.382533 14 C 4.478259 2.869540 2.437421 3.778570 11.382358 15 C 4.910349 3.726488 3.280993 3.577465 10.925803 16 C 5.525788 4.200931 4.192565 3.977535 11.034911 17 C 6.098562 5.142260 5.120024 4.764470 11.225855 18 C 6.359803 5.811043 5.489300 5.029872 11.069163 19 C 5.629134 5.334696 4.735793 4.991508 11.295052 20 C 4.744846 4.252472 3.528431 4.468579 11.369710 21 C 5.769974 4.327318 3.756564 2.409137 9.955584 22 C 7.077925 5.392147 5.045397 1.301677 8.877464 23 C 9.189883 7.256631 7.183227 2.307307 7.767045 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617964 8.979137 8.586944 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737201 4.831670 27 C 13.031121 11.342161 10.983385 4.876943 3.509229 28 C 13.200976 11.689025 11.194543 5.074826 2.595166 29 C 12.165531 10.800687 10.209808 4.230157 3.509775 30 C 10.840124 9.427252 8.869316 2.846661 4.832414 31 C 14.558301 13.094837 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146064 33 H 2.151143 3.228109 2.128609 7.335679 14.520026 34 H 5.849458 4.196172 4.458603 4.073012 11.134460 35 H 7.388260 6.890954 6.573353 5.481259 10.802799 36 H 6.017297 4.873334 4.030271 2.576580 9.736084 37 H 10.051690 8.035447 8.076282 3.350257 7.729691 38 H 11.845976 9.956114 9.789077 4.091136 5.632943 39 H 13.942458 12.180182 11.882165 5.839036 3.491988 40 H 12.478351 11.273562 10.588481 4.862996 3.493079 41 H 10.061602 8.801473 8.150121 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172050 43 H 4.155992 2.792320 2.085212 5.150361 12.513570 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113922 2.695955 1.577706 0.000000 16 C 5.021628 5.027144 3.890897 2.589625 1.476316 17 C 5.726009 5.711834 4.984421 3.826515 2.448321 18 C 6.289939 5.844780 5.306068 4.376215 2.812313 19 C 5.789554 4.943466 4.520923 3.906185 2.442494 20 C 4.864314 3.896233 3.188051 2.689843 1.467197 21 C 5.469971 4.785524 2.599135 1.467058 1.586588 22 C 6.606104 6.171738 3.887824 2.619374 2.679695 23 C 8.505251 8.404520 6.089240 4.792490 4.887787 24 C 8.791401 8.375733 6.050998 4.834616 4.712710 25 C 10.188743 9.646704 7.336809 6.189786 5.937506 26 C 11.279650 10.865041 8.500521 7.333143 7.178855 27 C 12.569215 12.057792 9.711617 8.584610 8.344290 28 C 12.872229 12.166012 9.907442 8.852446 8.462431 29 C 11.937536 11.099089 8.936295 7.939747 7.447100 30 C 10.574423 9.795807 7.607498 6.570260 6.118056 31 C 14.267238 13.502448 11.269556 10.247528 9.816370 32 H 1.080243 3.137454 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061983 4.424985 34 H 5.110605 5.455586 4.160107 2.758248 2.217531 35 H 7.341247 6.891689 6.352958 5.386899 3.813213 36 H 5.941802 4.880693 2.756759 2.175212 2.211894 37 H 9.280218 9.329028 7.030969 5.733316 5.866133 38 H 11.216720 10.978594 8.584621 7.387063 7.378416 39 H 13.423549 12.993922 10.616236 9.476016 9.294190 40 H 12.358490 11.378625 9.331418 8.420115 7.825719 41 H 9.895277 8.989974 6.913662 5.949702 5.388352 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741730 4.075264 3.659966 2.644533 22 C 3.097979 4.146967 4.666200 4.600610 3.857443 23 C 4.748959 5.608745 6.341461 6.640803 6.123948 24 C 4.808872 5.543881 5.971874 6.149619 5.719505 25 C 6.040122 6.588652 6.824437 7.025608 6.758666 26 C 7.157958 7.707491 8.052528 8.349302 8.087574 27 C 8.343440 8.780431 8.991009 9.289912 9.131290 28 C 8.570315 8.887662 8.871288 9.091617 9.042240 29 C 7.671763 7.947181 7.782030 7.900402 7.883255 30 C 6.365360 6.746637 6.681988 6.777361 6.653785 31 C 9.925110 10.165386 10.063455 10.287650 10.313635 32 H 5.546290 6.172358 6.862313 6.520847 5.704343 33 H 5.512606 6.112442 6.000174 4.918114 3.920409 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394351 3.716511 2.708998 37 H 5.579953 6.385123 7.204787 7.609454 7.135622 38 H 7.262247 7.902796 8.427186 8.776940 8.434037 39 H 9.229297 9.676621 9.958002 10.307154 10.139910 40 H 8.128682 8.299189 7.947067 7.990263 8.070959 41 H 5.772436 6.113022 5.893475 5.864585 5.762566 42 H 4.309330 5.251268 5.279072 4.282275 2.975565 43 H 4.676045 5.872337 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453523 10.878668 33 H 5.002714 6.455978 8.792339 8.602989 9.779289 34 H 2.953048 3.062209 4.298931 4.661969 5.985759 35 H 4.925150 5.327572 6.757410 6.302684 6.966254 36 H 1.085130 2.130341 4.480323 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738098 2.162765 39 H 8.220328 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219349 7.373293 43 H 3.083156 4.120393 6.095779 6.160554 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227530 13.597636 12.712133 11.339860 33 H 11.050670 12.175304 12.169565 11.034285 9.786161 34 H 6.959069 8.217562 8.618677 7.865137 6.540050 35 H 8.148002 8.965696 8.753383 7.673407 6.706335 36 H 6.255372 7.325713 7.328331 6.259438 4.971741 37 H 2.922493 4.252458 5.282280 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736371 9.784379 8.718143 7.449962 43 H 8.519366 9.748348 10.033683 9.152504 7.834418 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004991 5.503865 6.081074 0.000000 35 H 9.855079 7.875619 6.994346 4.191257 0.000000 36 H 8.646491 6.864668 4.863682 3.962584 5.180591 37 H 6.621882 9.745301 9.770695 5.004191 7.561214 38 H 4.582915 11.781662 11.257169 6.903993 8.592406 39 H 2.675719 14.045223 13.147581 9.022996 9.920011 40 H 2.676319 13.173751 11.220489 8.446125 7.760172 41 H 4.595836 10.704777 8.914383 6.102982 5.948038 42 H 11.093307 5.195741 2.573333 4.785473 6.273273 43 H 11.398774 4.810915 3.530610 4.753724 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591581 2.279646 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591353 6.321157 4.956601 4.303257 0.000000 41 H 4.195510 4.776357 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824420 10.690397 8.998529 43 H 3.228092 6.971487 8.519758 10.598533 9.611398 41 42 43 41 H 0.000000 42 H 6.658460 0.000000 43 H 7.237080 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195477256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853983852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 -0.000003 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1988 744. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000227 -0.000000091 2 9 -0.000000174 -0.000001639 0.000000098 3 9 -0.000001091 0.000001192 0.000000116 4 8 0.000001021 0.000000673 -0.000000033 5 1 0.000001210 0.000000753 -0.000000207 6 7 -0.000000050 0.000001899 0.000000112 7 7 0.000000677 0.000001346 -0.000000212 8 7 0.000000249 0.000001817 0.000000117 9 7 -0.000000057 -0.000000099 0.000000050 10 7 -0.000000994 -0.000001977 0.000000059 11 6 0.000000689 0.000001763 -0.000000158 12 6 -0.000000127 0.000002089 -0.000000250 13 6 0.000000241 0.000001637 0.000000118 14 6 0.000000402 0.000000830 -0.000000095 15 6 -0.000000115 0.000000327 0.000000006 16 6 0.000000011 -0.000000561 0.000000043 17 6 -0.000000726 -0.000000774 -0.000000004 18 6 -0.000001090 -0.000000967 0.000000200 19 6 -0.000001433 -0.000000229 0.000000208 20 6 -0.000001394 0.000000581 -0.000000121 21 6 0.000000021 0.000000483 -0.000000028 22 6 0.000000543 0.000000006 -0.000000071 23 6 0.000001278 -0.000000652 -0.000000050 24 6 0.000000455 -0.000000675 -0.000000028 25 6 0.000000248 -0.000000879 0.000000013 26 6 0.000000771 -0.000001184 -0.000000083 27 6 0.000000431 -0.000001512 -0.000000017 28 6 -0.000000421 -0.000001487 0.000000023 29 6 -0.000000911 -0.000001071 0.000000055 30 6 -0.000000620 -0.000000871 0.000000037 31 6 -0.000000669 -0.000001642 0.000000189 32 1 0.000000960 0.000001487 -0.000000097 33 1 -0.000000739 0.000002370 0.000000047 34 1 0.000000563 -0.000000707 -0.000000001 35 1 -0.000001660 -0.000001315 0.000000151 36 1 -0.000000387 0.000000943 0.000000015 37 1 0.000001629 -0.000001047 -0.000000148 38 1 0.000001306 -0.000001310 -0.000000081 39 1 0.000000766 -0.000001787 -0.000000013 40 1 -0.000001533 -0.000000994 0.000000130 41 1 -0.000000973 -0.000000507 0.000000079 42 1 -0.000000318 0.000001929 -0.000000012 43 1 0.000000709 0.000001987 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000106 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 100 DE= -1.96D-11 DEPred=-1.99D-11 R= 9.85D-01 Trust test= 9.85D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00233 0.00260 0.00838 0.01056 Eigenvalues --- 0.01210 0.01356 0.01563 0.01579 0.01803 Eigenvalues --- 0.01854 0.01887 0.01988 0.02049 0.02077 Eigenvalues --- 0.02103 0.02139 0.02153 0.02162 0.02192 Eigenvalues --- 0.02202 0.02212 0.02238 0.02276 0.02360 Eigenvalues --- 0.02453 0.02513 0.02597 0.02608 0.02698 Eigenvalues --- 0.02873 0.03576 0.04594 0.05314 0.05552 Eigenvalues --- 0.05820 0.06120 0.06538 0.07132 0.07590 Eigenvalues --- 0.08297 0.08709 0.09524 0.09964 0.12407 Eigenvalues --- 0.13075 0.14144 0.15705 0.15891 0.15962 Eigenvalues --- 0.16000 0.16005 0.16019 0.16069 0.16097 Eigenvalues --- 0.16611 0.17640 0.18205 0.19951 0.21276 Eigenvalues --- 0.22001 0.22293 0.22832 0.22971 0.23900 Eigenvalues --- 0.24159 0.24302 0.24478 0.24808 0.24979 Eigenvalues --- 0.25016 0.25414 0.25977 0.26855 0.28171 Eigenvalues --- 0.28445 0.29615 0.30574 0.31022 0.31894 Eigenvalues --- 0.32308 0.33238 0.34385 0.34809 0.35006 Eigenvalues --- 0.35035 0.35225 0.35269 0.35370 0.35420 Eigenvalues --- 0.35438 0.35517 0.35707 0.35739 0.35769 Eigenvalues --- 0.35990 0.36050 0.36509 0.40408 0.40611 Eigenvalues --- 0.42245 0.42565 0.43822 0.45822 0.46429 Eigenvalues --- 0.46641 0.47831 0.48488 0.48710 0.49949 Eigenvalues --- 0.50567 0.51182 0.52143 0.52948 0.53702 Eigenvalues --- 0.54974 0.56785 0.57759 0.58404 0.63747 Eigenvalues --- 0.66418 0.67697 1.28345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.89540818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34676 0.65324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00000 0.00000 0.00900 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000036 0.000004 NO Predicted change in Energy=-4.520152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728660 5.240376 7.314408 2 9 0 -1.080619 8.017096 3.887016 3 9 0 3.943637 9.708295 4.068859 4 8 0 3.113800 5.632453 4.849644 5 1 0 3.281593 5.418358 3.910211 6 7 0 5.204447 7.488181 0.927148 7 7 0 4.347995 6.049863 2.433572 8 7 0 4.956660 7.084287 3.061642 9 7 0 2.067659 7.504419 8.474072 10 7 0 -0.542264 9.411733 15.372962 11 6 0 4.520710 6.341041 1.156773 12 6 0 5.456235 7.929063 2.149060 13 6 0 4.961095 7.153275 4.512936 14 6 0 3.563070 6.915934 5.054273 15 6 0 2.450683 8.030458 4.956297 16 6 0 1.092912 7.559630 4.618239 17 6 0 0.153889 8.435541 4.211371 18 6 0 0.396627 9.854055 4.352596 19 6 0 1.686395 10.264974 4.332914 20 6 0 2.694094 9.394442 4.473636 21 6 0 3.120437 7.537254 6.307386 22 6 0 2.339139 6.871191 7.369679 23 6 0 1.068084 5.464909 8.880173 24 6 0 1.346623 6.719932 9.346411 25 6 0 0.942626 7.281763 10.650065 26 6 0 0.409631 6.470474 11.659753 27 6 0 0.023998 7.013119 12.874827 28 6 0 0.173757 8.386763 13.098839 29 6 0 0.711771 9.207170 12.101254 30 6 0 1.091792 8.653221 10.888908 31 6 0 -0.222134 8.953574 14.356537 32 1 0 4.140495 5.702669 0.372655 33 1 0 5.982626 8.833441 2.414470 34 1 0 0.856280 6.508230 4.715172 35 1 0 -0.442571 10.492129 4.624809 36 1 0 3.766628 8.309342 6.712139 37 1 0 0.510254 4.672834 9.357725 38 1 0 0.301979 5.402384 11.507420 39 1 0 -0.386382 6.377728 13.651193 40 1 0 0.828418 10.270504 12.276941 41 1 0 1.508798 9.282364 10.111837 42 1 0 5.361611 8.118901 4.807339 43 1 0 5.603863 6.362626 4.907839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229650 0.000000 3 F 5.949959 5.304373 0.000000 4 O 2.854365 4.919993 4.232109 0.000000 5 H 3.745910 5.077683 4.343620 0.978022 0.000000 6 N 7.611229 6.967253 4.048320 4.816690 4.108551 7 N 5.598103 5.954188 4.027629 2.744972 1.927816 8 N 5.648541 6.164423 2.987661 2.949729 2.510227 9 N 2.566247 5.587089 5.270889 4.211311 5.162762 10 N 9.354015 11.582823 12.165279 11.763927 12.726492 11 C 6.850071 6.452772 4.489060 4.014821 3.157242 12 C 6.914092 6.764517 3.023118 4.249067 3.759569 13 C 4.685730 6.135166 2.785777 2.416354 2.488763 14 C 3.358685 4.913135 2.985491 1.375150 1.905476 15 C 3.723784 3.689665 2.414870 2.490287 2.933901 16 C 3.612816 2.338418 3.611816 2.802061 3.142717 17 C 4.724174 1.343247 4.000300 4.126229 4.356216 18 C 5.642045 2.402798 3.561325 5.044998 5.309815 19 C 5.842745 3.592790 2.339820 4.874909 5.119865 20 C 5.124287 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872095 3.225226 2.398608 3.203457 22 C 1.742210 5.013660 4.638856 2.912927 3.868703 23 C 1.714175 6.005181 7.030212 4.523073 5.440801 24 C 2.542454 6.113848 6.597526 4.952417 5.915275 25 C 3.988949 7.097399 7.629312 6.409298 7.373512 26 C 4.704784 8.064014 8.977436 7.375119 8.331297 27 C 6.080028 9.110921 10.008627 8.709573 9.670549 28 C 6.765878 9.304181 9.874157 9.180375 10.144011 29 C 6.299476 8.491328 8.672685 8.434108 9.383617 30 C 4.982986 7.358703 7.467213 7.048847 7.997610 31 C 8.196646 10.546319 11.124728 10.608455 11.571499 32 H 7.363328 6.705769 5.453964 4.593742 3.651417 33 H 7.417259 7.261146 2.767643 4.940299 4.603869 34 H 3.020683 2.591157 4.493319 2.425174 2.778116 35 H 6.287217 2.660307 4.490245 6.026174 6.334288 36 H 3.732907 5.618054 2.995886 3.325778 4.055101 37 H 2.445764 6.606332 8.069455 5.293592 6.157234 38 H 4.432043 8.174279 9.334599 7.230854 8.160633 39 H 6.776564 9.925152 11.030090 9.501262 10.452807 40 H 7.123156 8.894555 8.797345 9.049819 9.978154 41 H 4.920529 6.859619 6.528969 6.602162 7.518876 42 H 5.269690 6.508431 2.254368 3.352143 3.524804 43 H 4.697682 6.961440 3.828021 2.595563 2.698118 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172867 6.618407 6.149572 0.000000 10 N 15.665448 14.235331 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804727 15.400094 12 C 1.323194 2.200122 1.340159 7.188083 14.596297 13 C 3.609606 2.432523 1.452939 4.917913 12.382559 14 C 4.478252 2.869540 2.437419 3.778570 11.382361 15 C 4.910328 3.726486 3.280987 3.577452 10.925775 16 C 5.525755 4.200920 4.192551 3.977515 11.034861 17 C 6.098503 5.142232 5.119997 4.764464 11.225805 18 C 6.359731 5.811010 5.489269 5.029881 11.069130 19 C 5.629077 5.334677 4.735772 4.991514 11.295025 20 C 4.744816 4.252466 3.528420 4.468567 11.369680 21 C 5.769962 4.327317 3.756561 2.409138 9.955588 22 C 7.077913 5.392146 5.045394 1.301677 8.877465 23 C 9.189871 7.256629 7.183225 2.307308 7.767043 24 C 9.292846 7.566014 7.256958 1.377057 6.865348 25 C 10.617949 8.979136 8.586945 2.459720 5.389567 26 C 11.798931 10.040420 9.745755 3.737200 4.831670 27 C 13.031107 11.342161 10.983388 4.876942 3.509228 28 C 13.200959 11.689024 11.194549 5.074827 2.595166 29 C 12.165512 10.800685 10.209814 4.230159 3.509776 30 C 10.840106 9.427249 8.869320 2.846664 4.832414 31 C 14.558284 13.094836 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554292 16.146040 33 H 2.151142 3.228109 2.128609 7.335669 14.520025 34 H 5.849443 4.196174 4.458601 4.072978 11.134394 35 H 7.388180 6.890919 6.573323 5.481286 10.802777 36 H 6.017287 4.873333 4.030268 2.576588 9.736102 37 H 10.051679 8.035444 8.076280 3.350258 7.729686 38 H 11.845965 9.956113 9.789076 4.091134 5.632943 39 H 13.942446 12.180183 11.882168 5.839036 3.491987 40 H 12.478330 11.273560 10.588488 4.862999 3.493080 41 H 10.061581 8.801469 8.150125 2.481066 5.648277 42 H 3.934258 3.308037 2.069268 4.967156 12.172080 43 H 4.155997 2.792316 2.085213 5.150383 12.513622 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054390 3.612584 1.517844 0.000000 15 C 4.644946 4.113903 2.695958 1.577710 0.000000 16 C 5.021603 5.027117 3.890893 2.589623 1.476314 17 C 5.725960 5.711787 4.984413 3.826513 2.448319 18 C 6.289881 5.844724 5.306061 4.376216 2.812313 19 C 5.789513 4.943419 4.520922 3.906192 2.442499 20 C 4.864295 3.896205 3.188051 2.689845 1.467195 21 C 5.469963 4.785513 2.599137 1.467057 1.586589 22 C 6.606096 6.171729 3.887827 2.619373 2.679693 23 C 8.505242 8.404511 6.089243 4.792488 4.887784 24 C 8.791391 8.375724 6.051006 4.834615 4.712699 25 C 10.188731 9.646696 7.336822 6.189786 5.937489 26 C 11.279641 10.865034 8.500531 7.333142 7.178841 27 C 12.569204 12.057786 9.711631 8.584610 8.344273 28 C 12.872214 12.166006 9.907463 8.852447 8.462407 29 C 11.937519 11.099083 8.936319 7.939749 7.447072 30 C 10.574407 9.795800 7.607519 6.570262 6.118030 31 C 14.267223 13.502444 11.269580 10.247530 9.816344 32 H 1.080243 3.137454 4.463135 4.870624 5.411455 33 H 3.151358 1.079550 2.875768 4.061975 4.424962 34 H 5.110597 5.455574 4.160107 2.758247 2.217530 35 H 7.341182 6.891629 6.352957 5.386908 3.813217 36 H 5.941796 4.880683 2.756762 2.175211 2.211893 37 H 9.280209 9.329019 7.030971 5.733314 5.866130 38 H 11.216713 10.978586 8.584625 7.387060 7.378409 39 H 13.423540 12.993917 10.616248 9.476016 9.294174 40 H 12.358471 11.378620 9.331447 8.420118 7.825687 41 H 9.895259 8.989966 6.913687 5.949704 5.388321 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904380 3.175907 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446045 0.000000 19 C 2.784334 2.389596 1.353788 0.000000 20 C 2.439514 2.727803 2.346113 1.339061 0.000000 21 C 2.639048 3.741738 4.075281 3.659982 2.644533 22 C 3.097975 4.146977 4.666221 4.600628 3.857441 23 C 4.748953 5.608754 6.341483 6.640820 6.123946 24 C 4.808854 5.543876 5.971885 6.149627 5.719494 25 C 6.040093 6.588633 6.824435 7.025606 6.758648 26 C 7.157936 7.707482 8.052535 8.349306 8.087560 27 C 8.343410 8.780411 8.991006 9.289908 9.131271 28 C 8.570272 8.887624 8.871267 9.091599 9.042214 29 C 7.671712 7.947131 7.781997 7.900376 7.883225 30 C 6.365314 6.746595 6.681963 6.777341 6.653757 31 C 9.925063 10.165340 10.063427 10.287627 10.313607 32 H 5.546264 6.172305 6.862251 6.520804 5.704324 33 H 5.512575 6.112393 6.000114 4.918060 3.920374 34 H 1.082050 2.112272 3.396658 3.866307 3.430178 35 H 3.310182 2.180883 1.088803 2.160856 3.326625 36 H 3.477821 4.395640 4.394371 3.716528 2.708998 37 H 5.579947 6.385133 7.204810 7.609472 7.135620 38 H 7.262238 7.902803 8.427208 8.776953 8.434030 39 H 9.229272 9.676607 9.958005 10.307153 10.139894 40 H 8.128623 8.299126 7.947019 7.990226 8.070923 41 H 5.772381 6.112968 5.893438 5.864555 5.762534 42 H 4.309330 5.251266 5.279073 4.282280 2.975569 43 H 4.676041 5.872330 6.293940 5.559264 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295018 7.319062 9.048431 9.453510 10.878652 33 H 5.002701 6.455967 8.792329 8.602979 9.779280 34 H 2.953039 3.062192 4.298908 4.661934 5.985713 35 H 4.925178 5.327609 6.757452 6.302715 6.966272 36 H 1.085130 2.130343 4.480325 3.914337 4.953601 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220328 6.865085 5.070635 4.653124 3.404455 40 H 6.954106 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758861 4.154238 6.485832 6.219358 7.373308 43 H 3.083162 4.120402 6.095787 6.160574 7.452858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912491 13.227514 13.597615 12.712109 11.339837 33 H 11.050662 12.175297 12.169561 11.034281 9.786154 34 H 6.959031 8.217516 8.618618 7.865072 6.539989 35 H 8.148030 8.965712 8.753377 7.673387 6.706325 36 H 6.255377 7.325721 7.328345 6.259457 4.971760 37 H 2.922493 4.252456 5.282276 5.303561 4.304206 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613651 9.736386 9.784403 8.718172 7.449988 43 H 8.519390 9.748380 10.033726 9.152552 7.834461 31 32 33 34 35 31 C 0.000000 32 H 15.004995 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004929 5.503858 6.081057 0.000000 35 H 9.855064 7.875547 6.994283 4.191256 0.000000 36 H 8.646507 6.864662 4.863670 3.962576 5.180624 37 H 6.621877 9.745291 9.770685 5.004169 7.561255 38 H 4.582916 11.781654 11.257159 6.903968 8.592450 39 H 2.675719 14.045209 13.147575 9.022955 9.920034 40 H 2.676319 13.173724 11.220487 8.446053 7.760133 41 H 4.595836 10.704752 8.914377 6.102916 5.948012 42 H 11.093334 5.195741 2.573334 4.785474 6.273281 43 H 11.398822 4.810913 3.530620 4.753721 7.327501 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591579 2.279651 0.000000 39 H 8.314391 4.705793 2.453753 0.000000 40 H 6.591377 6.321152 4.956601 4.303257 0.000000 41 H 4.195535 4.776352 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824422 10.690410 8.998565 43 H 3.228100 6.971494 8.519771 10.598561 9.611453 41 42 43 41 H 0.000000 42 H 6.658491 0.000000 43 H 7.237127 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643758 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9212227948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870734084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000021 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1766 1273. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001289 -0.000000367 -0.000000083 2 9 -0.000000318 -0.000001688 0.000000034 3 9 -0.000001203 0.000001058 -0.000000022 4 8 0.000001085 0.000000590 -0.000000125 5 1 0.000001170 0.000000798 -0.000000102 6 7 0.000000052 0.000001940 0.000000036 7 7 0.000000706 0.000001403 -0.000000214 8 7 0.000000362 0.000001839 -0.000000127 9 7 0.000000060 -0.000000173 0.000000052 10 7 -0.000000902 -0.000001959 0.000000133 11 6 0.000000595 0.000001506 -0.000000118 12 6 -0.000000189 0.000002256 0.000000083 13 6 0.000000055 0.000001695 0.000000068 14 6 0.000000340 0.000001117 -0.000000080 15 6 -0.000000254 -0.000000039 0.000000153 16 6 -0.000000082 -0.000000447 -0.000000073 17 6 -0.000000387 -0.000001019 0.000000010 18 6 -0.000001212 -0.000000601 0.000000120 19 6 -0.000001876 -0.000000337 0.000000090 20 6 -0.000000799 0.000000691 0.000000264 21 6 0.000000086 0.000000570 0.000000062 22 6 0.000000313 0.000000159 -0.000000124 23 6 0.000001203 -0.000000668 -0.000000118 24 6 0.000000501 -0.000000536 -0.000000045 25 6 0.000000179 -0.000000863 -0.000000024 26 6 0.000000639 -0.000001204 -0.000000085 27 6 0.000000377 -0.000001483 0.000000004 28 6 -0.000000366 -0.000001446 0.000000030 29 6 -0.000000879 -0.000001065 0.000000148 30 6 -0.000000541 -0.000000886 0.000000046 31 6 -0.000000745 -0.000001707 0.000000110 32 1 0.000001038 0.000001413 -0.000000119 33 1 -0.000000698 0.000002331 0.000000040 34 1 0.000000594 -0.000000618 -0.000000116 35 1 -0.000001571 -0.000001377 0.000000261 36 1 -0.000000378 0.000000918 0.000000018 37 1 0.000001685 -0.000001072 -0.000000142 38 1 0.000001248 -0.000001270 -0.000000087 39 1 0.000000734 -0.000001779 -0.000000035 40 1 -0.000001422 -0.000001038 0.000000159 41 1 -0.000000905 -0.000000529 0.000000084 42 1 -0.000000276 0.000001871 -0.000000013 43 1 0.000000690 0.000002017 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000069 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 101 DE= 1.86D-11 DEPred=-4.52D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00092 0.00208 0.00280 0.00975 0.01032 Eigenvalues --- 0.01185 0.01481 0.01577 0.01599 0.01805 Eigenvalues --- 0.01855 0.01886 0.01976 0.02056 0.02085 Eigenvalues --- 0.02104 0.02150 0.02158 0.02179 0.02200 Eigenvalues --- 0.02212 0.02223 0.02241 0.02275 0.02354 Eigenvalues --- 0.02456 0.02505 0.02598 0.02627 0.02782 Eigenvalues --- 0.02887 0.03629 0.04846 0.05264 0.05666 Eigenvalues --- 0.05900 0.06189 0.06588 0.07243 0.07714 Eigenvalues --- 0.08272 0.08843 0.09458 0.09921 0.12376 Eigenvalues --- 0.13007 0.14403 0.15718 0.15892 0.15965 Eigenvalues --- 0.16001 0.16008 0.16021 0.16068 0.16112 Eigenvalues --- 0.16673 0.17715 0.18211 0.19969 0.21227 Eigenvalues --- 0.21982 0.22255 0.22870 0.22953 0.23883 Eigenvalues --- 0.24181 0.24296 0.24558 0.24884 0.25008 Eigenvalues --- 0.25033 0.25495 0.25983 0.27064 0.28244 Eigenvalues --- 0.28356 0.29851 0.30732 0.30973 0.31748 Eigenvalues --- 0.32360 0.33258 0.34418 0.34750 0.35008 Eigenvalues --- 0.35059 0.35228 0.35254 0.35371 0.35421 Eigenvalues --- 0.35439 0.35519 0.35676 0.35727 0.35771 Eigenvalues --- 0.35990 0.36053 0.36422 0.40387 0.40705 Eigenvalues --- 0.42264 0.42562 0.43896 0.45827 0.46574 Eigenvalues --- 0.46651 0.47840 0.48661 0.48876 0.50034 Eigenvalues --- 0.50692 0.51112 0.52268 0.53077 0.53714 Eigenvalues --- 0.55078 0.56736 0.57646 0.58459 0.63792 Eigenvalues --- 0.66085 0.67967 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.60722821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79600 0.20400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 -0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 -0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 -0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 -0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 -0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.993719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728645 5.240381 7.314401 2 9 0 -1.080639 8.017103 3.887028 3 9 0 3.943613 9.708291 4.068809 4 8 0 3.113793 5.632456 4.849638 5 1 0 3.281586 5.418362 3.910205 6 7 0 5.204505 7.488160 0.927155 7 7 0 4.347999 6.049868 2.433571 8 7 0 4.956669 7.084286 3.061646 9 7 0 2.067643 7.504423 8.474064 10 7 0 -0.542233 9.411728 15.372974 11 6 0 4.520743 6.341034 1.156774 12 6 0 5.456277 7.929047 2.149069 13 6 0 4.961087 7.153281 4.512940 14 6 0 3.563059 6.915939 5.054266 15 6 0 2.450673 8.030458 4.956285 16 6 0 1.092900 7.559631 4.618228 17 6 0 0.153872 8.435545 4.211380 18 6 0 0.396609 9.854059 4.352622 19 6 0 1.686377 10.264971 4.332924 20 6 0 2.694081 9.394444 4.473622 21 6 0 3.120421 7.537260 6.307379 22 6 0 2.339122 6.871196 7.369670 23 6 0 1.068073 5.464912 8.880168 24 6 0 1.346611 6.719935 9.346405 25 6 0 0.942620 7.281765 10.650062 26 6 0 0.409637 6.470474 11.659754 27 6 0 0.024013 7.013117 12.874831 28 6 0 0.173768 8.386762 13.098842 29 6 0 0.711770 9.207170 12.101253 30 6 0 1.091782 8.653223 10.888903 31 6 0 -0.222113 8.953571 14.356545 32 1 0 4.140533 5.702662 0.372653 33 1 0 5.982681 8.833416 2.414482 34 1 0 0.856271 6.508229 4.715147 35 1 0 -0.442581 10.492130 4.624864 36 1 0 3.766610 8.309348 6.712133 37 1 0 0.510246 4.672835 9.357722 38 1 0 0.301988 5.402383 11.507422 39 1 0 -0.386357 6.377724 13.651202 40 1 0 0.828414 10.270505 12.276938 41 1 0 1.508779 9.282368 10.111828 42 1 0 5.361598 8.118910 4.807342 43 1 0 5.603855 6.362636 4.907854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229641 0.000000 3 F 5.949973 5.304363 0.000000 4 O 2.854368 4.920002 4.232107 0.000000 5 H 3.745912 5.077696 4.343608 0.978022 0.000000 6 N 7.611243 6.967328 4.048311 4.816699 4.108560 7 N 5.598105 5.954213 4.027604 2.744973 1.927818 8 N 5.648544 6.164453 2.987651 2.949732 2.510230 9 N 2.566247 5.587075 5.270917 4.211312 5.162763 10 N 9.354016 11.582824 12.165316 11.763929 12.726494 11 C 6.850082 6.452827 4.489037 4.014827 3.157248 12 C 6.914104 6.764579 3.023122 4.249075 3.759577 13 C 4.685729 6.135178 2.785782 2.416355 2.488766 14 C 3.358688 4.913138 2.985495 1.375151 1.905476 15 C 3.723784 3.689668 2.414873 2.490284 2.933896 16 C 3.612817 2.338419 3.611810 2.802064 3.142718 17 C 4.724164 1.343247 4.000294 4.126235 4.356225 18 C 5.642028 2.402799 3.561325 5.045002 5.309824 19 C 5.842731 3.592785 2.339822 4.874906 5.119863 20 C 5.124288 4.060747 1.350447 3.803958 4.058550 21 C 2.868238 4.872088 3.225247 2.398609 3.203458 22 C 1.742211 5.013647 4.638877 2.912929 3.868703 23 C 1.714175 6.005171 7.030233 4.523075 5.440803 24 C 2.542454 6.113835 6.597553 4.952419 5.915276 25 C 3.988949 7.097388 7.629343 6.409300 7.373514 26 C 4.704785 8.064009 8.977466 7.375121 8.331299 27 C 6.080029 9.110919 10.008659 8.709574 9.670551 28 C 6.765879 9.304176 9.874192 9.180376 10.144012 29 C 6.299477 8.491317 8.672721 8.434110 9.383618 30 C 4.982986 7.358689 7.467248 7.048849 7.997612 31 C 8.196647 10.546317 11.124765 10.608456 11.571501 32 H 7.363340 6.705827 5.453936 4.593748 3.651423 33 H 7.417273 7.261215 2.767670 4.940308 4.603878 34 H 3.020695 2.591158 4.493310 2.425175 2.778110 35 H 6.287186 2.660314 4.490246 6.026172 6.334294 36 H 3.732907 5.618046 2.995920 3.325779 4.055102 37 H 2.445764 6.606325 8.069475 5.293594 6.157237 38 H 4.432044 8.174278 9.334626 7.230855 8.160635 39 H 6.776565 9.925154 11.030121 9.501263 10.452809 40 H 7.123156 8.894543 8.797383 9.049820 9.978155 41 H 4.920528 6.859600 6.529006 6.602164 7.518877 42 H 5.269689 6.508437 2.254383 3.352144 3.524806 43 H 4.697678 6.961451 3.828029 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618406 6.149573 0.000000 10 N 15.665465 14.235330 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400105 12 C 1.323194 2.200122 1.340159 7.188095 14.596306 13 C 3.609605 2.432524 1.452940 4.917908 12.382546 14 C 4.478261 2.869538 2.437421 3.778571 11.382360 15 C 4.910353 3.726482 3.280993 3.577456 10.925786 16 C 5.525796 4.200926 4.192566 3.977517 11.034876 17 C 6.098571 5.142252 5.120024 4.764450 11.225804 18 C 6.359808 5.811033 5.489299 5.029853 11.069112 19 C 5.629135 5.334685 4.735790 4.991496 11.295018 20 C 4.744847 4.252463 3.528429 4.468572 11.369692 21 C 5.769976 4.327316 3.756564 2.409138 9.955586 22 C 7.077928 5.392146 5.045397 1.301677 8.877465 23 C 9.189887 7.256631 7.183227 2.307307 7.767044 24 C 9.292862 7.566015 7.256960 1.377057 6.865349 25 C 10.617965 8.979136 8.586946 2.459720 5.389567 26 C 11.798945 10.040420 9.745754 3.737199 4.831670 27 C 13.031122 11.342161 10.983386 4.876942 3.509229 28 C 13.200976 11.689024 11.194547 5.074826 2.595166 29 C 12.165530 10.800684 10.209814 4.230158 3.509776 30 C 10.840123 9.427249 8.869321 2.846663 4.832415 31 C 14.558301 13.094835 12.565379 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146055 33 H 2.151142 3.228110 2.128609 7.335685 14.520036 34 H 5.849469 4.196170 4.458606 4.072994 11.134424 35 H 7.388265 6.890944 6.573352 5.481237 10.802735 36 H 6.017297 4.873331 4.030269 2.576586 9.736094 37 H 10.051695 8.035447 8.076282 3.350257 7.729688 38 H 11.845977 9.956114 9.789074 4.091133 5.632943 39 H 13.942459 12.180183 11.882165 5.839035 3.491987 40 H 12.478349 11.273559 10.588489 4.862999 3.493080 41 H 10.061600 8.801469 8.150127 2.481066 5.648277 42 H 3.934257 3.308037 2.069267 4.967150 12.172065 43 H 4.155989 2.792324 2.085213 5.150371 12.513596 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612594 1.517843 0.000000 15 C 4.644957 4.113929 2.695955 1.577706 0.000000 16 C 5.021628 5.027154 3.890897 2.589624 1.476316 17 C 5.726007 5.711845 4.984422 3.826515 2.448321 18 C 6.289934 5.844789 5.306068 4.376214 2.812313 19 C 5.789546 4.943472 4.520923 3.906185 2.442494 20 C 4.864308 3.896238 3.188052 2.689843 1.467197 21 C 5.469971 4.785527 2.599135 1.467058 1.586588 22 C 6.606104 6.171741 3.887824 2.619374 2.679694 23 C 8.505253 8.404522 6.089239 4.792490 4.887787 24 C 8.791401 8.375736 6.051001 4.834616 4.712704 25 C 10.188741 9.646707 7.336815 6.189787 5.937496 26 C 11.279651 10.865042 8.500522 7.333142 7.178849 27 C 12.569214 12.057794 9.711620 8.584610 8.344281 28 C 12.872225 12.166016 9.907452 8.852447 8.462416 29 C 11.937530 11.099096 8.936311 7.939749 7.447080 30 C 10.574418 9.795813 7.607512 6.570263 6.118037 31 C 14.267234 13.502453 11.269568 10.247530 9.816354 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061988 4.424995 34 H 5.110609 5.455597 4.160108 2.758247 2.217532 35 H 7.341242 6.891697 6.352958 5.386899 3.813212 36 H 5.941800 4.880693 2.756758 2.175212 2.211894 37 H 9.280221 9.329031 7.030967 5.733316 5.866134 38 H 11.216722 10.978593 8.584615 7.387060 7.378415 39 H 13.423550 12.993924 10.616237 9.476016 9.294183 40 H 12.358483 11.378633 9.331439 8.420119 7.825695 41 H 9.895270 8.989981 6.913681 5.949705 5.388327 42 H 4.146628 2.666726 1.086057 2.177809 2.916075 43 H 3.904382 3.175896 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639048 3.741730 4.075264 3.659968 2.644534 22 C 3.097975 4.146963 4.666198 4.600610 3.857443 23 C 4.748958 5.608744 6.341462 6.640805 6.123950 24 C 4.808859 5.543864 5.971859 6.149611 5.719500 25 C 6.040101 6.588623 6.824410 7.025591 6.758656 26 C 7.157947 7.707476 8.052514 8.349294 8.087569 27 C 8.343423 8.780408 8.990986 9.289897 9.131281 28 C 8.570284 8.887619 8.871245 9.091588 9.042224 29 C 7.671721 7.947122 7.781970 7.900363 7.883234 30 C 6.365321 6.746582 6.681933 6.777325 6.653765 31 C 9.925077 10.165338 10.063407 10.287618 10.313618 32 H 5.546288 6.172353 6.862304 6.520835 5.704334 33 H 5.512620 6.112459 6.000191 4.918129 3.920421 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394352 3.716513 2.709000 37 H 5.579953 6.385125 7.204791 7.609458 7.135625 38 H 7.262249 7.902799 8.427190 8.776942 8.434037 39 H 9.229286 9.676607 9.957988 10.307144 10.139904 40 H 8.128631 8.299116 7.946991 7.990213 8.070932 41 H 5.772385 6.112952 5.893404 5.864537 5.762540 42 H 4.309332 5.251270 5.279074 4.282277 2.975567 43 H 4.676045 5.872337 6.293943 5.559262 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950438 3.765441 2.422072 30 C 5.133333 4.137206 3.768409 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048445 9.453522 10.878665 33 H 5.002719 6.455983 8.792343 8.602994 9.779295 34 H 2.953046 3.062203 4.298927 4.661953 5.985735 35 H 4.925150 5.327569 6.757411 6.302667 6.966221 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288220 4.840281 2.737382 2.738097 2.162764 39 H 8.220326 6.865085 5.070637 4.653124 3.404455 40 H 6.954105 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035366 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219352 7.373300 43 H 3.083156 4.120394 6.095778 6.160562 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912505 13.227528 13.597629 12.712122 11.339850 33 H 11.050672 12.175308 12.169573 11.034298 9.786172 34 H 6.959057 8.217543 8.618645 7.865095 6.540010 35 H 8.147986 8.965668 8.753329 7.673333 6.706268 36 H 6.255372 7.325715 7.328339 6.259452 4.971756 37 H 2.922495 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736374 9.784390 8.718162 7.449979 43 H 8.519371 9.748358 10.033704 9.152533 7.834445 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458334 4.167037 0.000000 34 H 10.004957 5.503869 6.081088 0.000000 35 H 9.855018 7.875610 6.994363 4.191257 0.000000 36 H 8.646500 6.864666 4.863684 3.962582 5.180591 37 H 6.621879 9.745306 9.770698 5.004189 7.561218 38 H 4.582916 11.781667 11.257167 6.903993 8.592410 39 H 2.675719 14.045224 13.147583 9.022984 9.919994 40 H 2.676319 13.173737 11.220505 8.446075 7.760077 41 H 4.595836 10.704764 8.914398 6.102932 5.947951 42 H 11.093320 5.195741 2.573333 4.785474 6.273274 43 H 11.398798 4.810917 3.530604 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591574 2.279654 0.000000 39 H 8.314384 4.705796 2.453753 0.000000 40 H 6.591372 6.321152 4.956601 4.303256 0.000000 41 H 4.195533 4.776351 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824411 10.690396 8.998555 43 H 3.228092 6.971484 8.519752 10.598537 9.611435 41 42 43 41 H 0.000000 42 H 6.658485 0.000000 43 H 7.237114 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201497343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860003767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000017 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000155 -0.000000123 2 9 -0.000000312 -0.000001645 0.000000038 3 9 -0.000001419 0.000001168 0.000000333 4 8 0.000001063 0.000000611 -0.000000259 5 1 0.000001163 0.000000780 -0.000000009 6 7 -0.000000066 0.000002302 -0.000000465 7 7 0.000001156 0.000001634 0.000000185 8 7 0.000000214 0.000001484 -0.000000225 9 7 0.000000111 -0.000000043 -0.000000059 10 7 -0.000001039 -0.000001886 0.000000164 11 6 0.000000657 0.000001569 0.000000157 12 6 -0.000000466 0.000001890 0.000000276 13 6 0.000000409 0.000001749 -0.000000354 14 6 0.000000469 0.000000724 0.000000127 15 6 -0.000000466 0.000000705 -0.000000353 16 6 0.000000158 -0.000000474 0.000000156 17 6 -0.000000484 -0.000000996 0.000000182 18 6 -0.000001577 -0.000001250 0.000000066 19 6 -0.000000908 0.000000415 0.000000153 20 6 -0.000001020 -0.000000189 0.000000017 21 6 -0.000000008 0.000000538 0.000000050 22 6 0.000000467 -0.000000039 -0.000000049 23 6 0.000001164 -0.000000788 -0.000000130 24 6 0.000000515 -0.000000648 -0.000000001 25 6 0.000000217 -0.000000859 0.000000007 26 6 0.000000637 -0.000001301 0.000000003 27 6 0.000000305 -0.000001534 0.000000023 28 6 -0.000000438 -0.000001393 0.000000070 29 6 -0.000000823 -0.000001036 0.000000099 30 6 -0.000000524 -0.000000723 0.000000104 31 6 -0.000000555 -0.000001848 -0.000000033 32 1 0.000000968 0.000001468 -0.000000136 33 1 -0.000000771 0.000002397 0.000000010 34 1 0.000000592 -0.000000548 0.000000019 35 1 -0.000001738 -0.000001260 0.000000037 36 1 -0.000000459 0.000000865 -0.000000004 37 1 0.000001634 -0.000001028 -0.000000157 38 1 0.000001233 -0.000001250 -0.000000105 39 1 0.000000715 -0.000001762 -0.000000087 40 1 -0.000001441 -0.000001049 0.000000140 41 1 -0.000000909 -0.000000538 0.000000128 42 1 -0.000000344 0.000001873 0.000000039 43 1 0.000000580 0.000002070 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000125 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 102 DE= -4.41D-11 DEPred=-1.99D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00057 0.00208 0.00320 0.00919 0.01084 Eigenvalues --- 0.01266 0.01493 0.01577 0.01598 0.01806 Eigenvalues --- 0.01857 0.01893 0.02003 0.02057 0.02087 Eigenvalues --- 0.02104 0.02149 0.02157 0.02174 0.02198 Eigenvalues --- 0.02203 0.02212 0.02238 0.02276 0.02359 Eigenvalues --- 0.02453 0.02515 0.02599 0.02613 0.02796 Eigenvalues --- 0.02904 0.03646 0.04833 0.05360 0.05656 Eigenvalues --- 0.05868 0.06135 0.06697 0.07266 0.07673 Eigenvalues --- 0.08313 0.08902 0.09434 0.10088 0.12621 Eigenvalues --- 0.13035 0.14288 0.15738 0.15895 0.15964 Eigenvalues --- 0.16000 0.16007 0.16020 0.16078 0.16114 Eigenvalues --- 0.16715 0.17689 0.18236 0.19952 0.21333 Eigenvalues --- 0.22012 0.22451 0.22876 0.22978 0.23933 Eigenvalues --- 0.24174 0.24305 0.24533 0.24877 0.25010 Eigenvalues --- 0.25053 0.25497 0.25978 0.27141 0.28182 Eigenvalues --- 0.28426 0.29774 0.30691 0.31113 0.31795 Eigenvalues --- 0.32420 0.33274 0.34415 0.34847 0.35006 Eigenvalues --- 0.35063 0.35229 0.35281 0.35372 0.35420 Eigenvalues --- 0.35439 0.35518 0.35709 0.35733 0.35774 Eigenvalues --- 0.35990 0.36052 0.36530 0.40527 0.41102 Eigenvalues --- 0.42295 0.42568 0.44115 0.45827 0.46589 Eigenvalues --- 0.46668 0.47854 0.48753 0.48939 0.50063 Eigenvalues --- 0.50769 0.51087 0.52423 0.53112 0.53834 Eigenvalues --- 0.55001 0.56797 0.57777 0.58423 0.63661 Eigenvalues --- 0.66491 0.67851 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.47551798D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.17012 1.17012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06510 R21 2.98143 -0.00000 0.00001 -0.00001 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 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A3 1.79425 -0.00000 -0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 0.00000 -0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 0.00000 2.27721 A8 1.94931 -0.00000 -0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 -0.00000 0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 -0.00000 0.00000 -0.00000 1.92411 A16 1.89031 0.00000 0.00000 -0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 -0.00000 0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 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0.00000 -0.00001 -0.00000 0.02182 D91 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 0.00001 0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 0.00000 -0.00640 D95 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.385623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728602 5.240402 7.314385 2 9 0 -1.080641 8.017058 3.886969 3 9 0 3.943588 9.708303 4.068800 4 8 0 3.113805 5.632462 4.849649 5 1 0 3.281615 5.418359 3.910221 6 7 0 5.204515 7.488160 0.927169 7 7 0 4.348043 6.049856 2.433595 8 7 0 4.956682 7.084296 3.061663 9 7 0 2.067631 7.504431 8.474065 10 7 0 -0.542164 9.411710 15.373012 11 6 0 4.520785 6.341016 1.156796 12 6 0 5.456270 7.929063 2.149080 13 6 0 4.961086 7.153306 4.512956 14 6 0 3.563055 6.915952 5.054270 15 6 0 2.450657 8.030456 4.956269 16 6 0 1.092893 7.559613 4.618196 17 6 0 0.153860 8.435515 4.211334 18 6 0 0.396580 9.854032 4.352575 19 6 0 1.686343 10.264958 4.332891 20 6 0 2.694055 9.394443 4.473603 21 6 0 3.120396 7.537276 6.307374 22 6 0 2.339097 6.871211 7.369664 23 6 0 1.068037 5.464929 8.880155 24 6 0 1.346593 6.719945 9.346403 25 6 0 0.942618 7.281768 10.650067 26 6 0 0.409584 6.470484 11.659738 27 6 0 0.023978 7.013121 12.874824 28 6 0 0.173802 8.386754 13.098865 29 6 0 0.711853 9.207156 12.101296 30 6 0 1.091847 8.653214 10.888938 31 6 0 -0.222060 8.953557 14.356576 32 1 0 4.140596 5.702627 0.372679 33 1 0 5.982647 8.833449 2.414489 34 1 0 0.856276 6.508208 4.715113 35 1 0 -0.442622 10.492094 4.624805 36 1 0 3.766571 8.309376 6.712130 37 1 0 0.510207 4.672853 9.357705 38 1 0 0.301879 5.402402 11.507383 39 1 0 -0.386432 6.377733 13.651177 40 1 0 0.828551 10.270481 12.277005 41 1 0 1.508882 9.282354 10.111880 42 1 0 5.361581 8.118943 4.807353 43 1 0 5.603859 6.362673 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229612 0.000000 3 F 5.949968 5.304361 0.000000 4 O 2.854369 4.920003 4.232108 0.000000 5 H 3.745911 5.077702 4.343613 0.978021 0.000000 6 N 7.611236 6.967305 4.048311 4.816693 4.108554 7 N 5.598107 5.954225 4.027619 2.744973 1.927818 8 N 5.648548 6.164451 2.987657 2.949731 2.510229 9 N 2.566247 5.587115 5.270922 4.211311 5.162763 10 N 9.354018 11.582927 12.165325 11.763927 12.726496 11 C 6.850076 6.452824 4.489047 4.014823 3.157244 12 C 6.914100 6.764555 3.023115 4.249069 3.759571 13 C 4.685740 6.135177 2.785782 2.416356 2.488766 14 C 3.358690 4.913139 2.985495 1.375151 1.905477 15 C 3.723772 3.689668 2.414873 2.490284 2.933898 16 C 3.612797 2.338419 3.611809 2.802065 3.142721 17 C 4.724138 1.343247 4.000292 4.126236 4.356231 18 C 5.642002 2.402800 3.561325 5.045003 5.309831 19 C 5.842710 3.592785 2.339821 4.874906 5.119870 20 C 5.124275 4.060746 1.350447 3.803958 4.058555 21 C 2.868238 4.872090 3.225246 2.398609 3.203458 22 C 1.742211 5.013656 4.638877 2.912928 3.868703 23 C 1.714175 6.005172 7.030231 4.523076 5.440804 24 C 2.542454 6.113868 6.597556 4.952419 5.915277 25 C 3.988950 7.097445 7.629349 6.409299 7.373515 26 C 4.704785 8.064031 8.977471 7.375120 8.331299 27 C 6.080029 9.110961 10.008666 8.709574 9.670552 28 C 6.765880 9.304264 9.874200 9.180376 10.144015 29 C 6.299479 8.491440 8.672730 8.434109 9.383623 30 C 4.982988 7.358802 7.467256 7.048849 7.997616 31 C 8.196649 10.546415 11.124773 10.608455 11.571503 32 H 7.363332 6.705830 5.453950 4.593744 3.651419 33 H 7.417268 7.261180 2.767648 4.940302 4.603871 34 H 3.020678 2.591158 4.493308 2.425174 2.778109 35 H 6.287155 2.660315 4.490246 6.026172 6.334300 36 H 3.732911 5.618047 2.995917 3.325779 4.055102 37 H 2.445763 6.606319 8.069471 5.293595 6.157237 38 H 4.432044 8.174258 9.334630 7.230856 8.160634 39 H 6.776564 9.925174 11.030127 9.501262 10.452808 40 H 7.123158 8.894697 8.797393 9.049819 9.978161 41 H 4.920532 6.859747 6.529015 6.602164 7.518884 42 H 5.269700 6.508434 2.254380 3.352144 3.524806 43 H 4.697697 6.961451 3.828028 2.595567 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618410 6.149571 0.000000 10 N 15.665463 14.235333 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400110 12 C 1.323194 2.200122 1.340159 7.188088 14.596294 13 C 3.609606 2.432523 1.452940 4.917901 12.382526 14 C 4.478256 2.869542 2.437421 3.778570 11.382357 15 C 4.910343 3.726491 3.280993 3.577471 10.925812 16 C 5.525778 4.200934 4.192563 3.977547 11.034933 17 C 6.098552 5.142266 5.120023 4.764484 11.225883 18 C 6.359796 5.811051 5.489301 5.029882 11.069187 19 C 5.629129 5.334704 4.735795 4.991513 11.295067 20 C 4.744841 4.252478 3.528432 4.468584 11.369719 21 C 5.769971 4.327321 3.756565 2.409137 9.955583 22 C 7.077922 5.392149 5.045397 1.301677 8.877464 23 C 9.189880 7.256633 7.183228 2.307307 7.767046 24 C 9.292858 7.566018 7.256958 1.377057 6.865349 25 C 10.617962 8.979140 8.586943 2.459719 5.389567 26 C 11.798943 10.040423 9.745756 3.737202 4.831671 27 C 13.031119 11.342164 10.983386 4.876944 3.509229 28 C 13.200974 11.689027 11.194541 5.074826 2.595166 29 C 12.165528 10.800689 10.209803 4.230155 3.509775 30 C 10.840121 9.427254 8.869312 2.846659 4.832414 31 C 14.558299 13.094839 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554305 16.146069 33 H 2.151143 3.228109 2.128609 7.335673 14.520016 34 H 5.849445 4.196171 4.458599 4.073028 11.134485 35 H 7.388254 6.890962 6.573354 5.481267 10.802827 36 H 6.017296 4.873336 4.030272 2.576577 9.736078 37 H 10.051687 8.035448 8.076283 3.350257 7.729693 38 H 11.845976 9.956117 9.789083 4.091140 5.632943 39 H 13.942457 12.180185 11.882168 5.839038 3.491989 40 H 12.478347 11.273563 10.588474 4.862993 3.493079 41 H 10.061598 8.801474 8.150114 2.481058 5.648276 42 H 3.934258 3.308037 2.069268 4.967142 12.172041 43 H 4.155994 2.792317 2.085212 5.150356 12.513557 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644958 4.113915 2.695955 1.577705 0.000000 16 C 5.021624 5.027134 3.890896 2.589625 1.476316 17 C 5.726008 5.711824 4.984421 3.826515 2.448321 18 C 6.289941 5.844772 5.306068 4.376215 2.812313 19 C 5.789557 4.943459 4.520923 3.906185 2.442493 20 C 4.864316 3.896226 3.188051 2.689842 1.467197 21 C 5.469971 4.785521 2.599136 1.467058 1.586588 22 C 6.606103 6.171735 3.887825 2.619374 2.679696 23 C 8.505250 8.404518 6.089242 4.792492 4.887786 24 C 8.791401 8.375730 6.050997 4.834617 4.712714 25 C 10.188743 9.646700 7.336806 6.189786 5.937513 26 C 11.279651 10.865040 8.500523 7.333145 7.178857 27 C 12.569215 12.057791 9.711617 8.584612 8.344295 28 C 12.872230 12.166007 9.907437 8.852445 8.462440 29 C 11.937538 11.099082 8.936285 7.939744 7.447112 30 C 10.574425 9.795800 7.607488 6.570258 6.118068 31 C 14.267240 13.502443 11.269549 10.247527 9.816379 32 H 1.080243 3.137454 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061979 4.424974 34 H 5.110597 5.455575 4.160106 2.758248 2.217531 35 H 7.341250 6.891681 6.352958 5.386899 3.813212 36 H 5.941802 4.880691 2.756760 2.175212 2.211894 37 H 9.280217 9.329026 7.030972 5.733317 5.866131 38 H 11.216720 10.978597 8.584630 7.387067 7.378415 39 H 13.423550 12.993922 10.616239 9.476018 9.294192 40 H 12.358493 11.378615 9.331403 8.420111 7.825734 41 H 9.895280 8.989964 6.913646 5.949698 5.388369 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904379 3.175903 1.092806 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346117 1.339060 0.000000 21 C 2.639050 3.741730 4.075263 3.659964 2.644532 22 C 3.097983 4.146969 4.666200 4.600608 3.857442 23 C 4.748960 5.608742 6.341456 6.640798 6.123946 24 C 4.808882 5.543890 5.971879 6.149621 5.719507 25 C 6.040137 6.588668 6.824449 7.025614 6.758671 26 C 7.157962 7.707494 8.052527 8.349301 8.087575 27 C 8.343449 8.780440 8.991014 9.289914 9.131293 28 C 8.570334 8.887687 8.871308 9.091629 9.042248 29 C 7.671791 7.947219 7.782064 7.900424 7.883267 30 C 6.365389 6.746674 6.682020 6.777381 6.653797 31 C 9.925131 10.165412 10.063478 10.287664 10.313644 32 H 5.546288 6.172359 6.862318 6.520852 5.704346 33 H 5.512592 6.112427 6.000160 4.918101 3.920396 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395631 4.394349 3.716507 2.708997 37 H 5.579951 6.385118 7.204780 7.609447 7.135618 38 H 7.262242 7.902785 8.427173 8.776931 8.434035 39 H 9.229301 9.676622 9.958000 10.307151 10.139911 40 H 8.128717 8.299238 7.947114 7.990293 8.070975 41 H 5.772474 6.113073 5.893524 5.864616 5.762584 42 H 4.309330 5.251268 5.279072 4.282274 2.975565 43 H 4.676045 5.872337 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794401 29 C 6.493005 5.522038 4.950442 3.765442 2.422073 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295026 7.319070 9.048441 9.453524 10.878670 33 H 5.002709 6.455974 8.792336 8.602983 9.779282 34 H 2.953051 3.062216 4.298936 4.661983 5.985777 35 H 4.925147 5.327570 6.757402 6.302688 6.966265 36 H 1.085130 2.130340 4.480323 3.914329 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288228 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954096 6.157823 5.889760 4.632829 3.404753 41 H 4.485147 3.744679 4.035371 2.679222 2.147707 42 H 2.758860 4.154236 6.485833 6.219348 7.373290 43 H 3.083157 4.120393 6.095782 6.160552 7.452823 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227531 13.597640 12.712139 11.339865 33 H 11.050668 12.175300 12.169556 11.034272 9.786148 34 H 6.959078 8.217574 8.618700 7.865169 6.540081 35 H 8.147998 8.965699 8.753406 7.673448 6.706372 36 H 6.255374 7.325713 7.328326 6.259427 4.971730 37 H 2.922491 4.252457 5.282281 5.303570 4.304213 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736371 9.784372 8.718130 7.449949 43 H 8.519369 9.748347 10.033672 9.152485 7.834401 31 32 33 34 35 31 C 0.000000 32 H 15.005022 0.000000 33 H 13.458315 4.167036 0.000000 34 H 10.005016 5.503858 6.081061 0.000000 35 H 9.855105 7.875625 6.994332 4.191257 0.000000 36 H 8.646485 6.864669 4.863678 3.962587 5.180587 37 H 6.621884 9.745300 9.770692 5.004193 7.561202 38 H 4.582915 11.781660 11.257172 6.903991 8.592387 39 H 2.675719 14.045222 13.147580 9.023003 9.920005 40 H 2.676319 13.173759 11.220472 8.446163 7.760229 41 H 4.595836 10.704785 8.914366 6.103022 5.948094 42 H 11.093299 5.195741 2.573333 4.785472 6.273272 43 H 11.398762 4.810913 3.530614 4.753723 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591588 2.279639 0.000000 39 H 8.314388 4.705792 2.453751 0.000000 40 H 6.591338 6.321162 4.956601 4.303257 0.000000 41 H 4.195492 4.776361 4.296313 4.955367 2.475280 42 H 2.491685 7.491133 8.824430 10.690401 8.998510 43 H 3.228092 6.971491 8.519771 10.598537 9.611372 41 42 43 41 H 0.000000 42 H 6.658440 0.000000 43 H 7.237054 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193234178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8851740811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000001 -0.000011 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2846 1355. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001323 -0.000000129 -0.000000170 2 9 -0.000000240 -0.000001659 0.000000007 3 9 -0.000001153 0.000001252 0.000000188 4 8 0.000001130 0.000000764 0.000000047 5 1 0.000001230 0.000000738 -0.000000266 6 7 0.000000012 0.000001898 0.000000142 7 7 0.000000834 0.000001529 -0.000000171 8 7 0.000000099 0.000001865 0.000000087 9 7 -0.000000025 -0.000000192 -0.000000128 10 7 -0.000000923 -0.000002024 0.000000033 11 6 0.000000601 0.000001528 -0.000000201 12 6 -0.000000126 0.000002055 0.000000025 13 6 0.000000229 0.000001607 0.000000020 14 6 0.000000259 0.000000798 -0.000000118 15 6 -0.000000178 0.000000447 -0.000000037 16 6 0.000000069 -0.000000535 0.000000095 17 6 -0.000000584 -0.000000799 0.000000119 18 6 -0.000001135 -0.000001106 0.000000237 19 6 -0.000001399 -0.000000130 0.000000154 20 6 -0.000001345 0.000000413 -0.000000128 21 6 0.000000011 0.000000382 -0.000000027 22 6 0.000000553 0.000000065 -0.000000006 23 6 0.000001287 -0.000000692 -0.000000065 24 6 0.000000440 -0.000000609 0.000000003 25 6 0.000000229 -0.000000872 0.000000028 26 6 0.000000688 -0.000001129 -0.000000065 27 6 0.000000428 -0.000001396 -0.000000069 28 6 -0.000000403 -0.000001503 0.000000070 29 6 -0.000000878 -0.000001205 0.000000102 30 6 -0.000000590 -0.000000838 0.000000062 31 6 -0.000000723 -0.000001601 0.000000193 32 1 0.000000969 0.000001458 -0.000000172 33 1 -0.000000755 0.000002422 0.000000003 34 1 0.000000542 -0.000000645 0.000000006 35 1 -0.000001672 -0.000001269 0.000000116 36 1 -0.000000405 0.000000938 0.000000003 37 1 0.000001592 -0.000001078 -0.000000105 38 1 0.000001275 -0.000001356 -0.000000122 39 1 0.000000738 -0.000001784 -0.000000012 40 1 -0.000001489 -0.000000990 0.000000153 41 1 -0.000000933 -0.000000521 0.000000060 42 1 -0.000000333 0.000001925 -0.000000018 43 1 0.000000748 0.000001975 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000885 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 0.000000056 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 103 DE= -1.00D-10 DEPred=-4.39D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00129 0.00188 0.00260 0.00900 0.01049 Eigenvalues --- 0.01205 0.01405 0.01572 0.01589 0.01805 Eigenvalues --- 0.01860 0.01892 0.01987 0.02057 0.02079 Eigenvalues --- 0.02104 0.02145 0.02154 0.02166 0.02197 Eigenvalues --- 0.02203 0.02212 0.02235 0.02278 0.02352 Eigenvalues --- 0.02453 0.02509 0.02595 0.02614 0.02725 Eigenvalues --- 0.02895 0.03592 0.04669 0.05306 0.05566 Eigenvalues --- 0.05832 0.06136 0.06577 0.07177 0.07628 Eigenvalues --- 0.08278 0.08744 0.09461 0.10100 0.12430 Eigenvalues --- 0.13076 0.14305 0.15715 0.15894 0.15963 Eigenvalues --- 0.16000 0.16006 0.16020 0.16072 0.16090 Eigenvalues --- 0.16632 0.17672 0.18269 0.19942 0.21290 Eigenvalues --- 0.22003 0.22344 0.22825 0.22964 0.23907 Eigenvalues --- 0.24171 0.24307 0.24542 0.24828 0.24980 Eigenvalues --- 0.25015 0.25506 0.25973 0.26786 0.28162 Eigenvalues --- 0.28458 0.29744 0.30582 0.30866 0.31870 Eigenvalues --- 0.32389 0.33234 0.34392 0.34844 0.35004 Eigenvalues --- 0.35030 0.35229 0.35278 0.35373 0.35417 Eigenvalues --- 0.35435 0.35520 0.35707 0.35744 0.35770 Eigenvalues --- 0.35990 0.36053 0.36505 0.40540 0.40775 Eigenvalues --- 0.42261 0.42566 0.44484 0.45824 0.46432 Eigenvalues --- 0.46656 0.47857 0.48606 0.49038 0.49950 Eigenvalues --- 0.50551 0.51237 0.52201 0.53026 0.53699 Eigenvalues --- 0.54896 0.56767 0.57753 0.58435 0.63643 Eigenvalues --- 0.66154 0.67876 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.75991565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68855 0.31145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.849373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728651 5.240381 7.314405 2 9 0 -1.080619 8.017094 3.887002 3 9 0 3.943635 9.708298 4.068859 4 8 0 3.113800 5.632456 4.849645 5 1 0 3.281597 5.418358 3.910213 6 7 0 5.204451 7.488176 0.927152 7 7 0 4.348004 6.049857 2.433577 8 7 0 4.956662 7.084287 3.061646 9 7 0 2.067652 7.504421 8.474070 10 7 0 -0.542246 9.411726 15.372973 11 6 0 4.520720 6.341033 1.156779 12 6 0 5.456233 7.929064 2.149063 13 6 0 4.961093 7.153279 4.512940 14 6 0 3.563068 6.915937 5.054274 15 6 0 2.450679 8.030460 4.956294 16 6 0 1.092910 7.559631 4.618233 17 6 0 0.153888 8.435541 4.211361 18 6 0 0.396624 9.854055 4.352584 19 6 0 1.686392 10.264974 4.332906 20 6 0 2.694091 9.394444 4.473632 21 6 0 3.120431 7.537258 6.307385 22 6 0 2.339132 6.871195 7.369677 23 6 0 1.068076 5.464912 8.880170 24 6 0 1.346617 6.719935 9.346410 25 6 0 0.942623 7.281764 10.650065 26 6 0 0.409628 6.470474 11.659752 27 6 0 0.024001 7.013117 12.874829 28 6 0 0.173764 8.386760 13.098844 29 6 0 0.711778 9.207167 12.101260 30 6 0 1.091794 8.653220 10.888911 31 6 0 -0.222121 8.953569 14.356545 32 1 0 4.140511 5.702656 0.372661 33 1 0 5.982619 8.833445 2.414472 34 1 0 0.856278 6.508231 4.715166 35 1 0 -0.442575 10.492129 4.624793 36 1 0 3.766621 8.309346 6.712139 37 1 0 0.510247 4.672837 9.357722 38 1 0 0.301972 5.402385 11.507417 39 1 0 -0.386379 6.377725 13.651195 40 1 0 0.828429 10.270501 12.276949 41 1 0 1.508799 9.282364 10.111841 42 1 0 5.361607 8.118906 4.807342 43 1 0 5.603862 6.362632 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229649 0.000000 3 F 5.949959 5.304373 0.000000 4 O 2.854365 4.919993 4.232109 0.000000 5 H 3.745909 5.077686 4.343621 0.978022 0.000000 6 N 7.611226 6.967249 4.048323 4.816687 4.108548 7 N 5.598102 5.954193 4.027635 2.744972 1.927815 8 N 5.648540 6.164422 2.987664 2.949728 2.510225 9 N 2.566247 5.587096 5.270889 4.211310 5.162762 10 N 9.354016 11.582848 12.165281 11.763927 12.726492 11 C 6.850069 6.452775 4.489066 4.014819 3.157239 12 C 6.914090 6.764512 3.023118 4.249064 3.759566 13 C 4.685730 6.135166 2.785776 2.416354 2.488762 14 C 3.358685 4.913135 2.985491 1.375150 1.905477 15 C 3.723783 3.689665 2.414870 2.490287 2.933903 16 C 3.612815 2.338419 3.611816 2.802062 3.142720 17 C 4.724173 1.343247 4.000300 4.126229 4.356219 18 C 5.642044 2.402798 3.561325 5.044999 5.309818 19 C 5.842744 3.592790 2.339820 4.874909 5.119867 20 C 5.124286 4.060746 1.350447 3.803958 4.058554 21 C 2.868237 4.872096 3.225225 2.398608 3.203458 22 C 1.742210 5.013662 4.638856 2.912927 3.868703 23 C 1.714175 6.005186 7.030212 4.523073 5.440801 24 C 2.542454 6.113856 6.597527 4.952417 5.915275 25 C 3.988949 7.097411 7.629313 6.409298 7.373512 26 C 4.704784 8.064026 8.977437 7.375118 8.331296 27 C 6.080028 9.110938 10.008628 8.709572 9.670549 28 C 6.765878 9.304201 9.874159 9.180375 10.144011 29 C 6.299477 8.491348 8.672687 8.434108 9.383618 30 C 4.982986 7.358720 7.467215 7.048848 7.997611 31 C 8.196647 10.546342 11.124731 10.608454 11.571499 32 H 7.363326 6.705774 5.453971 4.593741 3.651416 33 H 7.417257 7.261136 2.767638 4.940296 4.603866 34 H 3.020682 2.591157 4.493319 2.425174 2.778118 35 H 6.287217 2.660307 4.490245 6.026175 6.334290 36 H 3.732907 5.618055 2.995885 3.325778 4.055101 37 H 2.445764 6.606337 8.069455 5.293591 6.157234 38 H 4.432043 8.174288 9.334599 7.230852 8.160632 39 H 6.776563 9.925168 11.030091 9.501261 10.452806 40 H 7.123156 8.894578 8.797348 9.049819 9.978155 41 H 4.920529 6.859636 6.528972 6.602163 7.518878 42 H 5.269691 6.508430 2.254366 3.352143 3.524803 43 H 4.697683 6.961441 3.828020 2.595564 2.698118 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172866 6.618408 6.149571 0.000000 10 N 15.665449 14.235332 13.682972 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804728 15.400096 12 C 1.323194 2.200122 1.340159 7.188082 14.596295 13 C 3.609606 2.432522 1.452939 4.917912 12.382554 14 C 4.478251 2.869542 2.437419 3.778570 11.382360 15 C 4.910327 3.726490 3.280988 3.577454 10.925782 16 C 5.525753 4.200925 4.192552 3.977518 11.034873 17 C 6.098501 5.142238 5.119997 4.764469 11.225824 18 C 6.359730 5.811017 5.489270 5.029886 11.069150 19 C 5.629077 5.334683 4.735773 4.991518 11.295040 20 C 4.744817 4.252472 3.528422 4.468570 11.369688 21 C 5.769961 4.327318 3.756561 2.409138 9.955587 22 C 7.077912 5.392146 5.045394 1.301677 8.877465 23 C 9.189869 7.256628 7.183224 2.307308 7.767043 24 C 9.292845 7.566015 7.256957 1.377057 6.865348 25 C 10.617948 8.979137 8.586944 2.459720 5.389567 26 C 11.798930 10.040420 9.745753 3.737200 4.831670 27 C 13.031106 11.342161 10.983386 4.876942 3.509228 28 C 13.200960 11.689025 11.194547 5.074826 2.595166 29 C 12.165514 10.800687 10.209813 4.230159 3.509776 30 C 10.840107 9.427252 8.869320 2.846663 4.832414 31 C 14.558285 13.094837 12.565379 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554293 16.146045 33 H 2.151142 3.228109 2.128609 7.335666 14.520021 34 H 5.849440 4.196178 4.458600 4.072982 11.134406 35 H 7.388178 6.890926 6.573323 5.481293 10.802804 36 H 6.017287 4.873334 4.030269 2.576587 9.736098 37 H 10.051676 8.035443 8.076278 3.350258 7.729687 38 H 11.845962 9.956112 9.789074 4.091134 5.632943 39 H 13.942444 12.180182 11.882166 5.839036 3.491987 40 H 12.478333 11.273563 10.588488 4.862999 3.493080 41 H 10.061583 8.801472 8.150125 2.481066 5.648277 42 H 3.934258 3.308037 2.069268 4.967155 12.172075 43 H 4.155997 2.792314 2.085213 5.150380 12.513611 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054390 3.612582 1.517844 0.000000 15 C 4.644949 4.113901 2.695958 1.577710 0.000000 16 C 5.021606 5.027113 3.890893 2.589624 1.476314 17 C 5.725964 5.711782 4.984412 3.826513 2.448319 18 C 6.289886 5.844719 5.306061 4.376216 2.812313 19 C 5.789518 4.943415 4.520921 3.906192 2.442499 20 C 4.864300 3.896202 3.188051 2.689844 1.467195 21 C 5.469964 4.785512 2.599137 1.467057 1.586589 22 C 6.606096 6.171727 3.887827 2.619372 2.679694 23 C 8.505241 8.404509 6.089242 4.792488 4.887785 24 C 8.791391 8.375723 6.051004 4.834615 4.712701 25 C 10.188731 9.646694 7.336820 6.189785 5.937493 26 C 11.279640 10.865032 8.500528 7.333141 7.178844 27 C 12.569204 12.057784 9.711628 8.584610 8.344277 28 C 12.872216 12.166004 9.907459 8.852446 8.462412 29 C 11.937522 11.099082 8.936316 7.939748 7.447077 30 C 10.574410 9.795799 7.607517 6.570262 6.118035 31 C 14.267225 13.502442 11.269575 10.247529 9.816350 32 H 1.080243 3.137454 4.463134 4.870625 5.411459 33 H 3.151358 1.079550 2.875768 4.061972 4.424956 34 H 5.110598 5.455569 4.160107 2.758247 2.217530 35 H 7.341187 6.891624 6.352957 5.386908 3.813218 36 H 5.941797 4.880683 2.756761 2.175211 2.211893 37 H 9.280207 9.329017 7.030970 5.733313 5.866131 38 H 11.216711 10.978584 8.584623 7.387059 7.378411 39 H 13.423539 12.993914 10.616245 9.476015 9.294178 40 H 12.358476 11.378619 9.331443 8.420118 7.825693 41 H 9.895263 8.989965 6.913684 5.949704 5.388327 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175908 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446045 0.000000 19 C 2.784334 2.389596 1.353788 0.000000 20 C 2.439513 2.727803 2.346113 1.339061 0.000000 21 C 2.639048 3.741738 4.075281 3.659982 2.644533 22 C 3.097976 4.146978 4.666223 4.600629 3.857442 23 C 4.748955 5.608757 6.341487 6.640822 6.123947 24 C 4.808858 5.543882 5.971891 6.149632 5.719497 25 C 6.040099 6.588643 6.824446 7.025613 6.758653 26 C 7.157942 7.707491 8.052546 8.349313 8.087564 27 C 8.343418 8.780423 8.991019 9.289917 9.131276 28 C 8.570282 8.887639 8.871284 9.091611 9.042220 29 C 7.671723 7.947148 7.782015 7.900389 7.883232 30 C 6.365323 6.746608 6.681978 6.777352 6.653763 31 C 9.925074 10.165358 10.063446 10.287640 10.313614 32 H 5.546269 6.172312 6.862258 6.520812 5.704331 33 H 5.512569 6.112384 6.000105 4.918052 3.920367 34 H 1.082050 2.112272 3.396658 3.866307 3.430178 35 H 3.310182 2.180883 1.088803 2.160856 3.326625 36 H 3.477821 4.395640 4.394371 3.716528 2.708998 37 H 5.579949 6.385136 7.204813 7.609474 7.135621 38 H 7.262241 7.902809 8.427215 8.776958 8.434032 39 H 9.229280 9.676619 9.958018 10.307162 10.139899 40 H 8.128634 8.299144 7.947039 7.990241 8.070931 41 H 5.772391 6.112982 5.893454 5.864567 5.762540 42 H 4.309329 5.251265 5.279072 4.282278 2.975567 43 H 4.676042 5.872330 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295020 7.319062 9.048430 9.453510 10.878654 33 H 5.002699 6.455964 8.792326 8.602976 9.779278 34 H 2.953040 3.062193 4.298911 4.661938 5.985719 35 H 4.925180 5.327612 6.757457 6.302724 6.966286 36 H 1.085130 2.130343 4.480325 3.914336 4.953600 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220327 6.865085 5.070635 4.653124 3.404455 40 H 6.954106 6.157827 5.889756 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147707 42 H 2.758861 4.154238 6.485832 6.219357 7.373306 43 H 3.083161 4.120401 6.095786 6.160571 7.452853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912492 13.227515 13.597618 12.712114 11.339842 33 H 11.050659 12.175294 12.169557 11.034278 9.786152 34 H 6.959037 8.217523 8.618628 7.865082 6.539998 35 H 8.148044 8.965730 8.753399 7.673410 6.706344 36 H 6.255376 7.325719 7.328343 6.259455 4.971757 37 H 2.922493 4.252457 5.282276 5.303562 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613649 9.736383 9.784399 8.718169 7.449985 43 H 8.519385 9.748373 10.033717 9.152544 7.834454 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.004939 5.503861 6.081051 0.000000 35 H 9.855089 7.875554 6.994274 4.191257 0.000000 36 H 8.646504 6.864664 4.863668 3.962576 5.180626 37 H 6.621878 9.745289 9.770683 5.004172 7.561260 38 H 4.582916 11.781652 11.257156 6.903971 8.592460 39 H 2.675719 14.045210 13.147572 9.022962 9.920052 40 H 2.676319 13.173730 11.220484 8.446065 7.760159 41 H 4.595836 10.704757 8.914375 6.102925 5.948032 42 H 11.093330 5.195742 2.573334 4.785473 6.273280 43 H 11.398813 4.810912 3.530622 4.753722 7.327501 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279651 0.000000 39 H 8.314389 4.705794 2.453752 0.000000 40 H 6.591374 6.321153 4.956601 4.303256 0.000000 41 H 4.195532 4.776353 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824420 10.690407 8.998561 43 H 3.228099 6.971493 8.519767 10.598554 9.611445 41 42 43 41 H 0.000000 42 H 6.658488 0.000000 43 H 7.237121 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643757 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209461782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8867968004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1688 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001285 -0.000000372 -0.000000068 2 9 -0.000000277 -0.000001667 0.000000094 3 9 -0.000001151 0.000001089 -0.000000075 4 8 0.000001034 0.000000602 -0.000000077 5 1 0.000001184 0.000000770 -0.000000139 6 7 0.000000018 0.000001976 -0.000000021 7 7 0.000000728 0.000001440 -0.000000200 8 7 0.000000302 0.000001819 -0.000000087 9 7 0.000000122 -0.000000170 0.000000065 10 7 -0.000000914 -0.000001955 0.000000129 11 6 0.000000635 0.000001561 -0.000000094 12 6 -0.000000149 0.000002155 0.000000040 13 6 0.000000137 0.000001684 0.000000034 14 6 0.000000346 0.000001102 -0.000000098 15 6 -0.000000352 -0.000000044 0.000000208 16 6 -0.000000019 -0.000000455 -0.000000106 17 6 -0.000000429 -0.000001033 -0.000000092 18 6 -0.000001286 -0.000000647 0.000000095 19 6 -0.000001850 -0.000000251 0.000000064 20 6 -0.000000796 0.000000644 0.000000335 21 6 0.000000052 0.000000613 0.000000078 22 6 0.000000315 0.000000164 -0.000000100 23 6 0.000001201 -0.000000683 -0.000000120 24 6 0.000000486 -0.000000556 -0.000000054 25 6 0.000000201 -0.000000876 -0.000000029 26 6 0.000000653 -0.000001222 -0.000000057 27 6 0.000000385 -0.000001486 -0.000000019 28 6 -0.000000385 -0.000001405 0.000000071 29 6 -0.000000881 -0.000001092 0.000000147 30 6 -0.000000549 -0.000000849 0.000000046 31 6 -0.000000729 -0.000001724 0.000000077 32 1 0.000001040 0.000001427 -0.000000112 33 1 -0.000000709 0.000002348 0.000000033 34 1 0.000000589 -0.000000626 -0.000000108 35 1 -0.000001569 -0.000001389 0.000000300 36 1 -0.000000371 0.000000923 0.000000034 37 1 0.000001671 -0.000001062 -0.000000142 38 1 0.000001232 -0.000001266 -0.000000100 39 1 0.000000715 -0.000001779 -0.000000041 40 1 -0.000001415 -0.000001035 0.000000161 41 1 -0.000000895 -0.000000533 0.000000085 42 1 -0.000000279 0.000001850 -0.000000009 43 1 0.000000673 0.000002011 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000071 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 104 DE= 1.45D-10 DEPred=-1.85D-11 R=-7.84D+00 Trust test=-7.84D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00088 0.00198 0.00277 0.00946 0.01038 Eigenvalues --- 0.01199 0.01492 0.01574 0.01595 0.01803 Eigenvalues --- 0.01857 0.01885 0.01969 0.02060 0.02086 Eigenvalues --- 0.02104 0.02150 0.02159 0.02180 0.02201 Eigenvalues --- 0.02211 0.02216 0.02236 0.02273 0.02363 Eigenvalues --- 0.02457 0.02507 0.02600 0.02622 0.02776 Eigenvalues --- 0.02876 0.03638 0.04893 0.05238 0.05700 Eigenvalues --- 0.05909 0.06170 0.06620 0.07262 0.07685 Eigenvalues --- 0.08265 0.08807 0.09453 0.09984 0.12408 Eigenvalues --- 0.13040 0.14406 0.15674 0.15892 0.15965 Eigenvalues --- 0.16001 0.16008 0.16021 0.16071 0.16112 Eigenvalues --- 0.16684 0.17714 0.18219 0.19951 0.21263 Eigenvalues --- 0.21973 0.22254 0.22810 0.22956 0.23872 Eigenvalues --- 0.24210 0.24304 0.24550 0.24908 0.25013 Eigenvalues --- 0.25036 0.25420 0.25981 0.27099 0.28263 Eigenvalues --- 0.28532 0.29910 0.30724 0.31076 0.31889 Eigenvalues --- 0.32278 0.33239 0.34428 0.34739 0.35012 Eigenvalues --- 0.35052 0.35228 0.35257 0.35375 0.35422 Eigenvalues --- 0.35441 0.35521 0.35684 0.35743 0.35773 Eigenvalues --- 0.35992 0.36053 0.36524 0.40282 0.40771 Eigenvalues --- 0.42276 0.42562 0.43512 0.45827 0.46596 Eigenvalues --- 0.46669 0.47852 0.48640 0.48875 0.50072 Eigenvalues --- 0.50764 0.51144 0.52360 0.53058 0.53664 Eigenvalues --- 0.55095 0.56734 0.57664 0.58494 0.63662 Eigenvalues --- 0.66178 0.67962 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.38153906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49938 0.50062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.953382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240390 7.314395 2 9 0 -1.080639 8.017082 3.886999 3 9 0 3.943604 9.708297 4.068810 4 8 0 3.113798 5.632459 4.849644 5 1 0 3.281598 5.418361 3.910212 6 7 0 5.204510 7.488160 0.927162 7 7 0 4.348016 6.049863 2.433582 8 7 0 4.956674 7.084291 3.061654 9 7 0 2.067637 7.504427 8.474064 10 7 0 -0.542200 9.411718 15.372992 11 6 0 4.520761 6.341026 1.156784 12 6 0 5.456274 7.929054 2.149074 13 6 0 4.961086 7.153292 4.512948 14 6 0 3.563056 6.915945 5.054268 15 6 0 2.450665 8.030458 4.956279 16 6 0 1.092897 7.559623 4.618215 17 6 0 0.153867 8.435531 4.211357 18 6 0 0.396597 9.854047 4.352597 19 6 0 1.686363 10.264966 4.332906 20 6 0 2.694069 9.394443 4.473614 21 6 0 3.120410 7.537267 6.307377 22 6 0 2.339111 6.871203 7.369668 23 6 0 1.068057 5.464919 8.880163 24 6 0 1.346603 6.719940 9.346404 25 6 0 0.942618 7.281766 10.650064 26 6 0 0.409614 6.470478 11.659747 27 6 0 0.023998 7.013118 12.874828 28 6 0 0.173784 8.386758 13.098853 29 6 0 0.711806 9.207164 12.101272 30 6 0 1.091810 8.653219 10.888918 31 6 0 -0.222088 8.953564 14.356560 32 1 0 4.140559 5.702648 0.372664 33 1 0 5.982667 8.833430 2.414485 34 1 0 0.856273 6.508220 4.715136 35 1 0 -0.442599 10.492114 4.624829 36 1 0 3.766593 8.309360 6.712132 37 1 0 0.510230 4.672843 9.357715 38 1 0 0.301940 5.402391 11.507405 39 1 0 -0.386389 6.377727 13.651192 40 1 0 0.828474 10.270494 12.276968 41 1 0 1.508823 9.282362 10.111851 42 1 0 5.361590 8.118924 4.807347 43 1 0 5.603856 6.362652 4.907867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949969 5.304364 0.000000 4 O 2.854368 4.920002 4.232107 0.000000 5 H 3.745911 5.077696 4.343610 0.978021 0.000000 6 N 7.611240 6.967316 4.048314 4.816696 4.108557 7 N 5.598105 5.954214 4.027612 2.744973 1.927817 8 N 5.648545 6.164449 2.987655 2.949731 2.510229 9 N 2.566247 5.587094 5.270916 4.211311 5.162763 10 N 9.354017 11.582873 12.165317 11.763928 12.726494 11 C 6.850079 6.452822 4.489044 4.014825 3.157246 12 C 6.914102 6.764567 3.023122 4.249072 3.759574 13 C 4.685733 6.135176 2.785782 2.416355 2.488766 14 C 3.358688 4.913138 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490284 2.933897 16 C 3.612808 2.338419 3.611810 2.802064 3.142719 17 C 4.724155 1.343247 4.000294 4.126235 4.356226 18 C 5.642020 2.402799 3.561325 5.045002 5.309825 19 C 5.842724 3.592786 2.339821 4.874906 5.119865 20 C 5.124283 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872090 3.225244 2.398609 3.203458 22 C 1.742210 5.013652 4.638875 2.912928 3.868703 23 C 1.714175 6.005174 7.030230 4.523075 5.440803 24 C 2.542454 6.113852 6.597552 4.952419 5.915277 25 C 3.988949 7.097415 7.629343 6.409299 7.373514 26 C 4.704785 8.064021 8.977465 7.375120 8.331298 27 C 6.080029 9.110941 10.008659 8.709574 9.670551 28 C 6.765879 9.304218 9.874193 9.180376 10.144013 29 C 6.299477 8.491374 8.672722 8.434109 9.383620 30 C 4.982987 7.358741 7.467248 7.048849 7.997613 31 C 8.196648 10.546364 11.124765 10.608455 11.571502 32 H 7.363336 6.705824 5.453945 4.593747 3.651421 33 H 7.417271 7.261199 2.767663 4.940306 4.603875 34 H 3.020686 2.591158 4.493311 2.425175 2.778111 35 H 6.287177 2.660314 4.490246 6.026173 6.334295 36 H 3.732909 5.618048 2.995915 3.325779 4.055102 37 H 2.445764 6.606325 8.069471 5.293594 6.157237 38 H 4.432044 8.174271 9.334625 7.230855 8.160634 39 H 6.776564 9.925166 11.030121 9.501262 10.452808 40 H 7.123157 8.894614 8.797384 9.049820 9.978157 41 H 4.920530 6.859666 6.529006 6.602164 7.518880 42 H 5.269693 6.508435 2.254380 3.352143 3.524806 43 H 4.697685 6.961450 3.828028 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665464 14.235330 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188092 14.596301 13 C 3.609605 2.432524 1.452940 4.917905 12.382537 14 C 4.478259 2.869540 2.437421 3.778570 11.382358 15 C 4.910349 3.726486 3.280993 3.577462 10.925797 16 C 5.525788 4.200928 4.192564 3.977529 11.034901 17 C 6.098561 5.142255 5.120021 4.764466 11.225843 18 C 6.359800 5.811036 5.489297 5.029869 11.069151 19 C 5.629130 5.334690 4.735790 4.991506 11.295044 20 C 4.744845 4.252468 3.528429 4.468577 11.369705 21 C 5.769974 4.327317 3.756564 2.409137 9.955584 22 C 7.077925 5.392146 5.045396 1.301677 8.877464 23 C 9.189884 7.256631 7.183227 2.307307 7.767045 24 C 9.292860 7.566016 7.256959 1.377057 6.865349 25 C 10.617963 8.979137 8.586944 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737200 4.831670 27 C 13.031121 11.342161 10.983385 4.876943 3.509229 28 C 13.200975 11.689025 11.194544 5.074826 2.595166 29 C 12.165530 10.800686 10.209809 4.230157 3.509776 30 C 10.840123 9.427251 8.869317 2.846662 4.832414 31 C 14.558300 13.094836 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146061 33 H 2.151142 3.228110 2.128609 7.335680 14.520028 34 H 5.849461 4.196171 4.458604 4.073005 11.134448 35 H 7.388256 6.890947 6.573350 5.481256 10.802786 36 H 6.017296 4.873333 4.030270 2.576582 9.736087 37 H 10.051691 8.035447 8.076282 3.350257 7.729690 38 H 11.845976 9.956114 9.789077 4.091136 5.632943 39 H 13.942458 12.180183 11.882165 5.839036 3.491988 40 H 12.478349 11.273560 10.588482 4.862996 3.493080 41 H 10.061600 8.801471 8.150121 2.481063 5.648277 42 H 3.934257 3.308037 2.069268 4.967147 12.172054 43 H 4.155991 2.792321 2.085212 5.150365 12.513579 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517843 0.000000 15 C 4.644958 4.113923 2.695956 1.577706 0.000000 16 C 5.021626 5.027146 3.890896 2.589624 1.476315 17 C 5.726005 5.711834 4.984421 3.826515 2.448320 18 C 6.289933 5.844779 5.306067 4.376214 2.812313 19 C 5.789548 4.943464 4.520923 3.906186 2.442494 20 C 4.864310 3.896232 3.188051 2.689843 1.467197 21 C 5.469971 4.785524 2.599135 1.467058 1.586588 22 C 6.606104 6.171738 3.887824 2.619374 2.679695 23 C 8.505251 8.404520 6.089240 4.792490 4.887787 24 C 8.791401 8.375734 6.050999 4.834616 4.712708 25 C 10.188742 9.646704 7.336811 6.189786 5.937503 26 C 11.279650 10.865041 8.500522 7.333143 7.178852 27 C 12.569214 12.057793 9.711619 8.584610 8.344287 28 C 12.872227 12.166012 9.907445 8.852446 8.462426 29 C 11.937533 11.099090 8.936299 7.939747 7.447094 30 C 10.574421 9.795807 7.607502 6.570260 6.118050 31 C 14.267237 13.502449 11.269560 10.247528 9.816365 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424987 34 H 5.110606 5.455589 4.160107 2.758248 2.217531 35 H 7.341240 6.891687 6.352958 5.386899 3.813213 36 H 5.941801 4.880692 2.756759 2.175212 2.211894 37 H 9.280219 9.329028 7.030969 5.733316 5.866133 38 H 11.216721 10.978594 8.584621 7.387062 7.378415 39 H 13.423550 12.993923 10.616237 9.476016 9.294187 40 H 12.358487 11.378626 9.331423 8.420115 7.825712 41 H 9.895274 8.989974 6.913666 5.949702 5.388345 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741731 4.075266 3.659968 2.644533 22 C 3.097978 4.146967 4.666202 4.600612 3.857443 23 C 4.748958 5.608745 6.341463 6.640805 6.123949 24 C 4.808868 5.543877 5.971872 6.149619 5.719503 25 C 6.040116 6.588645 6.824431 7.025605 6.758663 26 C 7.157953 7.707486 8.052525 8.349301 8.087572 27 C 8.343434 8.780424 8.991003 9.289909 9.131287 28 C 8.570306 8.887651 8.871278 9.091611 9.042235 29 C 7.671752 7.947167 7.782017 7.900394 7.883249 30 C 6.365350 6.746625 6.681977 6.777353 6.653779 31 C 9.925100 10.165374 10.063445 10.287643 10.313630 32 H 5.546288 6.172352 6.862305 6.520839 5.704338 33 H 5.512609 6.112444 6.000176 4.918116 3.920411 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394353 3.716513 2.708999 37 H 5.579952 6.385124 7.204790 7.609457 7.135623 38 H 7.262245 7.902795 8.427187 8.776941 8.434037 39 H 9.229292 9.676616 9.957998 10.307151 10.139908 40 H 8.128668 8.299172 7.947051 7.990252 8.070951 41 H 5.772423 6.113007 5.893461 5.864575 5.762560 42 H 4.309331 5.251269 5.279073 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048443 9.453522 10.878667 33 H 5.002715 6.455979 8.792340 8.602989 9.779290 34 H 2.953047 3.062206 4.298928 4.661963 5.985750 35 H 4.925152 5.327575 6.757414 6.302683 6.966249 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931788 3.482804 1.080099 2.211392 2.943401 38 H 6.288223 4.840283 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889757 4.632829 3.404753 41 H 4.485153 3.744681 4.035368 2.679222 2.147706 42 H 2.758859 4.154235 6.485830 6.219350 7.373295 43 H 3.083156 4.120394 6.095779 6.160558 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597633 12.712129 11.339857 33 H 11.050671 12.175305 12.169566 11.034287 9.786162 34 H 6.959063 8.217554 8.618666 7.865124 6.540037 35 H 8.147999 8.965691 8.753373 7.673393 6.706323 36 H 6.255373 7.325714 7.328334 6.259442 4.971745 37 H 2.922493 4.252458 5.282279 5.303565 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736372 9.784382 8.718148 7.449966 43 H 8.519370 9.748353 10.033690 9.152512 7.834426 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004980 5.503867 6.081078 0.000000 35 H 9.855067 7.875611 6.994348 4.191257 0.000000 36 H 8.646493 6.864667 4.863681 3.962583 5.180594 37 H 6.621881 9.745303 9.770695 5.004188 7.561218 38 H 4.582915 11.781664 11.257169 6.903989 8.592408 39 H 2.675719 14.045223 13.147582 9.022989 9.920008 40 H 2.676319 13.173746 11.220491 8.446111 7.760153 41 H 4.595836 10.704773 8.914385 6.102968 5.948022 42 H 11.093311 5.195741 2.573333 4.785473 6.273274 43 H 11.398782 4.810915 3.530608 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591580 2.279647 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591358 6.321157 4.956601 4.303256 0.000000 41 H 4.195516 4.776356 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824419 10.690398 8.998535 43 H 3.228092 6.971487 8.519760 10.598537 9.611408 41 42 43 41 H 0.000000 42 H 6.658466 0.000000 43 H 7.237089 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197937844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856444376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 -0.000006 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3448 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001322 -0.000000249 -0.000000137 2 9 -0.000000246 -0.000001643 0.000000066 3 9 -0.000001392 0.000001137 0.000000266 4 8 0.000001017 0.000000582 -0.000000198 5 1 0.000001186 0.000000784 -0.000000061 6 7 -0.000000157 0.000002119 -0.000000197 7 7 0.000001037 0.000001443 0.000000019 8 7 0.000000224 0.000001624 -0.000000040 9 7 0.000000012 -0.000000112 0.000000009 10 7 -0.000000999 -0.000001961 0.000000021 11 6 0.000000673 0.000001721 -0.000000018 12 6 -0.000000318 0.000001978 0.000000014 13 6 0.000000412 0.000001719 -0.000000202 14 6 0.000000468 0.000000688 0.000000013 15 6 -0.000000388 0.000000626 -0.000000272 16 6 0.000000068 -0.000000515 0.000000115 17 6 -0.000000590 -0.000000912 0.000000151 18 6 -0.000001491 -0.000001264 0.000000072 19 6 -0.000001045 0.000000308 0.000000131 20 6 -0.000000984 0.000000110 0.000000045 21 6 0.000000004 0.000000528 0.000000103 22 6 0.000000446 0.000000014 0.000000001 23 6 0.000001218 -0.000000713 -0.000000093 24 6 0.000000535 -0.000000574 -0.000000047 25 6 0.000000221 -0.000000855 0.000000009 26 6 0.000000736 -0.000001249 -0.000000071 27 6 0.000000359 -0.000001700 -0.000000015 28 6 -0.000000394 -0.000001494 -0.000000091 29 6 -0.000000819 -0.000000945 -0.000000071 30 6 -0.000000573 -0.000000840 0.000000037 31 6 -0.000000721 -0.000001601 0.000000444 32 1 0.000000973 0.000001468 -0.000000110 33 1 -0.000000762 0.000002409 0.000000038 34 1 0.000000583 -0.000000605 0.000000011 35 1 -0.000001714 -0.000001259 0.000000061 36 1 -0.000000418 0.000000910 0.000000000 37 1 0.000001648 -0.000001039 -0.000000160 38 1 0.000001288 -0.000001259 -0.000000071 39 1 0.000000745 -0.000001774 -0.000000019 40 1 -0.000001503 -0.000001003 0.000000151 41 1 -0.000000957 -0.000000530 0.000000119 42 1 -0.000000331 0.000001897 0.000000022 43 1 0.000000627 0.000002033 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000111 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 105 DE= -5.46D-12 DEPred=-2.95D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00130 0.00232 0.00285 0.00875 0.01068 Eigenvalues --- 0.01238 0.01435 0.01549 0.01581 0.01804 Eigenvalues --- 0.01858 0.01886 0.01976 0.02054 0.02080 Eigenvalues --- 0.02104 0.02146 0.02155 0.02167 0.02196 Eigenvalues --- 0.02202 0.02212 0.02239 0.02276 0.02369 Eigenvalues --- 0.02454 0.02509 0.02593 0.02610 0.02746 Eigenvalues --- 0.02892 0.03611 0.04667 0.05311 0.05653 Eigenvalues --- 0.05833 0.06134 0.06609 0.07178 0.07634 Eigenvalues --- 0.08300 0.08709 0.09402 0.09946 0.12539 Eigenvalues --- 0.13039 0.14193 0.15714 0.15893 0.15964 Eigenvalues --- 0.16000 0.16006 0.16019 0.16072 0.16109 Eigenvalues --- 0.16673 0.17665 0.18243 0.19968 0.21270 Eigenvalues --- 0.21988 0.22324 0.22858 0.22980 0.23905 Eigenvalues --- 0.24186 0.24304 0.24486 0.24902 0.25013 Eigenvalues --- 0.25038 0.25443 0.25973 0.27039 0.28263 Eigenvalues --- 0.28519 0.29646 0.30636 0.31110 0.31861 Eigenvalues --- 0.32342 0.33247 0.34388 0.34799 0.35008 Eigenvalues --- 0.35028 0.35229 0.35268 0.35373 0.35419 Eigenvalues --- 0.35434 0.35521 0.35703 0.35745 0.35773 Eigenvalues --- 0.35992 0.36053 0.36542 0.40475 0.40780 Eigenvalues --- 0.42258 0.42562 0.43631 0.45828 0.46490 Eigenvalues --- 0.46649 0.47848 0.48584 0.48783 0.50002 Eigenvalues --- 0.50592 0.51099 0.52385 0.53029 0.53754 Eigenvalues --- 0.55053 0.56765 0.57694 0.58414 0.63600 Eigenvalues --- 0.66278 0.67690 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.07981138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34832 0.65168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00001 -0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.333744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240384 7.314401 2 9 0 -1.080625 8.017088 3.886994 3 9 0 3.943624 9.708298 4.068843 4 8 0 3.113798 5.632457 4.849644 5 1 0 3.281598 5.418359 3.910213 6 7 0 5.204469 7.488174 0.927157 7 7 0 4.348013 6.049858 2.433579 8 7 0 4.956667 7.084289 3.061650 9 7 0 2.067646 7.504423 8.474069 10 7 0 -0.542226 9.411724 15.372981 11 6 0 4.520737 6.341031 1.156781 12 6 0 5.456245 7.929064 2.149069 13 6 0 4.961091 7.153283 4.512944 14 6 0 3.563063 6.915939 5.054272 15 6 0 2.450674 8.030459 4.956288 16 6 0 1.092906 7.559627 4.618223 17 6 0 0.153881 8.435536 4.211355 18 6 0 0.396614 9.854051 4.352585 19 6 0 1.686380 10.264971 4.332905 20 6 0 2.694083 9.394444 4.473626 21 6 0 3.120422 7.537261 6.307382 22 6 0 2.339123 6.871197 7.369674 23 6 0 1.068067 5.464915 8.880168 24 6 0 1.346611 6.719936 9.346408 25 6 0 0.942622 7.281764 10.650066 26 6 0 0.409622 6.470476 11.659751 27 6 0 0.024000 7.013118 12.874829 28 6 0 0.173773 8.386760 13.098848 29 6 0 0.711791 9.207166 12.101266 30 6 0 1.091802 8.653219 10.888915 31 6 0 -0.222107 8.953568 14.356552 32 1 0 4.140533 5.702653 0.372662 33 1 0 5.982629 8.833445 2.414479 34 1 0 0.856277 6.508226 4.715151 35 1 0 -0.442585 10.492122 4.624802 36 1 0 3.766609 8.309351 6.712137 37 1 0 0.510238 4.672839 9.357720 38 1 0 0.301958 5.402388 11.507413 39 1 0 -0.386384 6.377727 13.651194 40 1 0 0.828450 10.270498 12.276958 41 1 0 1.508811 9.282362 10.111846 42 1 0 5.361601 8.118911 4.807346 43 1 0 5.603859 6.362637 4.907855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949963 5.304369 0.000000 4 O 2.854367 4.919994 4.232108 0.000000 5 H 3.745912 5.077689 4.343618 0.978021 0.000000 6 N 7.611232 6.967266 4.048317 4.816690 4.108551 7 N 5.598106 5.954201 4.027629 2.744974 1.927817 8 N 5.648543 6.164430 2.987661 2.949730 2.510226 9 N 2.566247 5.587100 5.270899 4.211311 5.162763 10 N 9.354016 11.582866 12.165293 11.763928 12.726494 11 C 6.850074 6.452789 4.489058 4.014822 3.157242 12 C 6.914094 6.764525 3.023116 4.249067 3.759568 13 C 4.685732 6.135169 2.785779 2.416354 2.488763 14 C 3.358687 4.913135 2.985492 1.375151 1.905477 15 C 3.723782 3.689666 2.414871 2.490286 2.933901 16 C 3.612813 2.338418 3.611813 2.802061 3.142719 17 C 4.724167 1.343247 4.000298 4.126230 4.356221 18 C 5.642035 2.402798 3.561325 5.044999 5.309820 19 C 5.842737 3.592789 2.339821 4.874908 5.119867 20 C 5.124285 4.060747 1.350447 3.803958 4.058554 21 C 2.868238 4.872094 3.225232 2.398608 3.203458 22 C 1.742210 5.013661 4.638862 2.912928 3.868704 23 C 1.714175 6.005185 7.030219 4.523075 5.440803 24 C 2.542454 6.113859 6.597535 4.952418 5.915277 25 C 3.988949 7.097419 7.629323 6.409299 7.373514 26 C 4.704784 8.064031 8.977446 7.375120 8.331298 27 C 6.080028 9.110946 10.008639 8.709574 9.670551 28 C 6.765879 9.304215 9.874170 9.180376 10.144013 29 C 6.299477 8.491366 8.672698 8.434109 9.383619 30 C 4.982986 7.358736 7.467226 7.048848 7.997613 31 C 8.196647 10.546359 11.124742 10.608455 11.571501 32 H 7.363333 6.705791 5.453963 4.593744 3.651419 33 H 7.417261 7.261150 2.767640 4.940298 4.603868 34 H 3.020686 2.591157 4.493315 2.425172 2.778114 35 H 6.287202 2.660310 4.490245 6.026173 6.334292 36 H 3.732908 5.618053 2.995895 3.325779 4.055102 37 H 2.445764 6.606336 8.069461 5.293594 6.157237 38 H 4.432044 8.174287 9.334608 7.230855 8.160635 39 H 6.776564 9.925174 11.030101 9.501262 10.452808 40 H 7.123156 8.894600 8.797359 9.049819 9.978157 41 H 4.920529 6.859656 6.528983 6.602163 7.518879 42 H 5.269693 6.508432 2.254373 3.352143 3.524804 43 H 4.697685 6.961443 3.828024 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172870 6.618409 6.149571 0.000000 10 N 15.665452 14.235333 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400101 12 C 1.323194 2.200122 1.340159 7.188083 14.596294 13 C 3.609606 2.432523 1.452940 4.917909 12.382547 14 C 4.478253 2.869543 2.437420 3.778570 11.382359 15 C 4.910332 3.726491 3.280990 3.577458 10.925788 16 C 5.525761 4.200928 4.192555 3.977526 11.034887 17 C 6.098516 5.142245 5.120004 4.764473 11.225837 18 C 6.359749 5.811026 5.489279 5.029884 11.069155 19 C 5.629091 5.334688 4.735779 4.991516 11.295043 20 C 4.744824 4.252474 3.528425 4.468573 11.369693 21 C 5.769964 4.327320 3.756562 2.409138 9.955586 22 C 7.077916 5.392149 5.045395 1.301677 8.877465 23 C 9.189874 7.256632 7.183226 2.307307 7.767044 24 C 9.292850 7.566018 7.256958 1.377057 6.865349 25 C 10.617952 8.979139 8.586944 2.459720 5.389567 26 C 11.798934 10.040423 9.745754 3.737200 4.831670 27 C 13.031110 11.342163 10.983386 4.876942 3.509229 28 C 13.200963 11.689027 11.194546 5.074826 2.595166 29 C 12.165517 10.800688 10.209811 4.230158 3.509776 30 C 10.840110 9.427253 8.869318 2.846662 4.832414 31 C 14.558288 13.094839 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146053 33 H 2.151142 3.228110 2.128609 7.335668 14.520018 34 H 5.849442 4.196175 4.458599 4.072995 11.134427 35 H 7.388201 6.890936 6.573332 5.481283 10.802802 36 H 6.017289 4.873335 4.030269 2.576584 9.736093 37 H 10.051682 8.035448 8.076281 3.350257 7.729688 38 H 11.845967 9.956116 9.789076 4.091135 5.632943 39 H 13.942448 12.180185 11.882166 5.839036 3.491988 40 H 12.478335 11.273563 10.588484 4.862998 3.493080 41 H 10.061586 8.801473 8.150123 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967151 12.172066 43 H 4.155996 2.792314 2.085212 5.150374 12.513599 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054392 3.612584 1.517844 0.000000 15 C 4.644952 4.113905 2.695957 1.577709 0.000000 16 C 5.021612 5.027120 3.890893 2.589623 1.476314 17 C 5.725976 5.711795 4.984415 3.826513 2.448319 18 C 6.289902 5.844735 5.306064 4.376216 2.812313 19 C 5.789528 4.943428 4.520923 3.906190 2.442497 20 C 4.864304 3.896209 3.188052 2.689844 1.467196 21 C 5.469967 4.785514 2.599137 1.467057 1.586588 22 C 6.606099 6.171729 3.887826 2.619373 2.679694 23 C 8.505246 8.404512 6.089242 4.792490 4.887786 24 C 8.791396 8.375725 6.051002 4.834616 4.712704 25 C 10.188736 9.646696 7.336816 6.189786 5.937497 26 C 11.279645 10.865033 8.500526 7.333142 7.178848 27 C 12.569209 12.057785 9.711624 8.584610 8.344281 28 C 12.872221 12.166004 9.907453 8.852446 8.462418 29 C 11.937527 11.099081 8.936309 7.939747 7.447084 30 C 10.574414 9.795798 7.607510 6.570261 6.118041 31 C 14.267230 13.502441 11.269569 10.247529 9.816356 32 H 1.080243 3.137455 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875768 4.061974 4.424962 34 H 5.110598 5.455571 4.160106 2.758246 2.217531 35 H 7.341205 6.891641 6.352957 5.386905 3.813215 36 H 5.941798 4.880684 2.756761 2.175211 2.211893 37 H 9.280213 9.329021 7.030970 5.733315 5.866132 38 H 11.216716 10.978587 8.584623 7.387061 7.378413 39 H 13.423544 12.993916 10.616242 9.476016 9.294182 40 H 12.358480 11.378617 9.331434 8.420116 7.825700 41 H 9.895267 8.989965 6.913676 5.949703 5.388334 42 H 4.146629 2.666727 1.086057 2.177809 2.916077 43 H 3.904379 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346115 1.339061 0.000000 21 C 2.639049 3.741736 4.075276 3.659978 2.644533 22 C 3.097979 4.146976 4.666217 4.600623 3.857442 23 C 4.748959 5.608756 6.341480 6.640817 6.123947 24 C 4.808865 5.543885 5.971887 6.149628 5.719499 25 C 6.040109 6.588649 6.824445 7.025612 6.758656 26 C 7.157950 7.707494 8.052541 8.349310 8.087567 27 C 8.343428 8.780429 8.991017 9.289916 9.131280 28 C 8.570295 8.887649 8.871286 9.091613 9.042225 29 C 7.671738 7.947161 7.782021 7.900393 7.883238 30 C 6.365337 6.746621 6.681982 6.777354 6.653769 31 C 9.925088 10.165370 10.063450 10.287643 10.313619 32 H 5.546276 6.172326 6.862275 6.520823 5.704336 33 H 5.512576 6.112397 6.000122 4.918067 3.920376 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395638 4.394366 3.716523 2.708998 37 H 5.579953 6.385135 7.204806 7.609468 7.135621 38 H 7.262246 7.902808 8.427207 8.776953 8.434034 39 H 9.229288 9.676623 9.958014 10.307159 10.139902 40 H 8.128651 8.299161 7.947049 7.990247 8.070938 41 H 5.772407 6.112998 5.893462 5.864573 5.762547 42 H 4.309330 5.251267 5.279074 4.282279 2.975569 43 H 4.676042 5.872331 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295023 7.319067 9.048438 9.453517 10.878661 33 H 5.002701 6.455967 8.792329 8.602978 9.779278 34 H 2.953043 3.062200 4.298921 4.661952 5.985736 35 H 4.925170 5.327599 6.757442 6.302711 6.966275 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147706 42 H 2.758861 4.154238 6.485832 6.219354 7.373301 43 H 3.083160 4.120399 6.095784 6.160566 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227523 13.597626 12.712121 11.339849 33 H 11.050660 12.175294 12.169556 11.034276 9.786150 34 H 6.959052 8.217540 8.618648 7.865103 6.540018 35 H 8.148030 8.965719 8.753394 7.673409 6.706341 36 H 6.255374 7.325717 7.328338 6.259448 4.971751 37 H 2.922493 4.252457 5.282278 5.303564 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736378 9.784392 8.718159 7.449977 43 H 8.519380 9.748366 10.033707 9.152531 7.834443 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458316 4.167036 0.000000 34 H 10.004960 5.503862 6.081054 0.000000 35 H 9.855085 7.875575 6.994292 4.191257 0.000000 36 H 8.646499 6.864666 4.863670 3.962580 5.180615 37 H 6.621879 9.745297 9.770686 5.004182 7.561245 38 H 4.582916 11.781659 11.257159 6.903983 8.592442 39 H 2.675719 14.045217 13.147572 9.022977 9.920038 40 H 2.676320 13.173737 11.220480 8.446087 7.760163 41 H 4.595836 10.704764 8.914372 6.102946 5.948035 42 H 11.093321 5.195741 2.573333 4.785473 6.273279 43 H 11.398801 4.810912 3.530620 4.753721 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279650 0.000000 39 H 8.314388 4.705794 2.453752 0.000000 40 H 6.591366 6.321155 4.956601 4.303257 0.000000 41 H 4.195524 4.776354 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824420 10.690403 8.998549 43 H 3.228098 6.971491 8.519765 10.598548 9.611430 41 42 43 41 H 0.000000 42 H 6.658478 0.000000 43 H 7.237108 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204065715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862572051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2672 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000000271 -0.000000143 2 9 -0.000000273 -0.000001651 0.000000024 3 9 -0.000001052 0.000001183 0.000000056 4 8 0.000001124 0.000000652 -0.000000077 5 1 0.000001178 0.000000771 -0.000000149 6 7 0.000000102 0.000001957 0.000000047 7 7 0.000000644 0.000001417 -0.000000102 8 7 0.000000274 0.000001805 -0.000000008 9 7 0.000000024 -0.000000124 0.000000003 10 7 -0.000000921 -0.000001962 0.000000122 11 6 0.000000733 0.000001663 -0.000000117 12 6 -0.000000215 0.000002095 -0.000000173 13 6 0.000000123 0.000001670 0.000000053 14 6 0.000000347 0.000000976 -0.000000030 15 6 -0.000000179 0.000000110 0.000000085 16 6 -0.000000040 -0.000000461 -0.000000011 17 6 -0.000000453 -0.000000959 0.000000082 18 6 -0.000001163 -0.000000688 0.000000210 19 6 -0.000001689 -0.000000313 0.000000201 20 6 -0.000001205 0.000000476 -0.000000008 21 6 0.000000007 0.000000541 -0.000000106 22 6 0.000000424 0.000000069 -0.000000031 23 6 0.000001189 -0.000000712 -0.000000107 24 6 0.000000537 -0.000000577 -0.000000031 25 6 0.000000186 -0.000000887 -0.000000005 26 6 0.000000645 -0.000001211 -0.000000053 27 6 0.000000362 -0.000001516 -0.000000022 28 6 -0.000000379 -0.000001432 0.000000051 29 6 -0.000000841 -0.000001087 0.000000101 30 6 -0.000000553 -0.000000803 0.000000073 31 6 -0.000000718 -0.000001710 0.000000101 32 1 0.000000994 0.000001451 -0.000000095 33 1 -0.000000732 0.000002326 0.000000041 34 1 0.000000586 -0.000000615 -0.000000052 35 1 -0.000001611 -0.000001373 0.000000176 36 1 -0.000000420 0.000000906 0.000000026 37 1 0.000001647 -0.000001049 -0.000000139 38 1 0.000001249 -0.000001275 -0.000000102 39 1 0.000000731 -0.000001770 -0.000000037 40 1 -0.000001442 -0.000001029 0.000000161 41 1 -0.000000915 -0.000000536 0.000000096 42 1 -0.000000304 0.000001921 -0.000000001 43 1 0.000000678 0.000002023 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000881 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 0.000000048 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 106 DE= -2.55D-11 DEPred=-4.33D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00096 0.00197 0.00265 0.00976 0.01057 Eigenvalues --- 0.01217 0.01474 0.01576 0.01600 0.01803 Eigenvalues --- 0.01865 0.01886 0.01987 0.02061 0.02083 Eigenvalues --- 0.02104 0.02149 0.02158 0.02178 0.02200 Eigenvalues --- 0.02212 0.02216 0.02236 0.02281 0.02356 Eigenvalues --- 0.02453 0.02507 0.02599 0.02623 0.02795 Eigenvalues --- 0.02886 0.03635 0.04876 0.05247 0.05675 Eigenvalues --- 0.05882 0.06214 0.06614 0.07248 0.07713 Eigenvalues --- 0.08315 0.08777 0.09446 0.09993 0.12439 Eigenvalues --- 0.13008 0.14448 0.15703 0.15893 0.15964 Eigenvalues --- 0.16001 0.16008 0.16021 0.16071 0.16118 Eigenvalues --- 0.16694 0.17699 0.18294 0.19966 0.21231 Eigenvalues --- 0.21980 0.22291 0.22853 0.22971 0.23908 Eigenvalues --- 0.24217 0.24292 0.24572 0.24900 0.25009 Eigenvalues --- 0.25031 0.25594 0.25992 0.27082 0.28213 Eigenvalues --- 0.28544 0.29996 0.30662 0.31012 0.31884 Eigenvalues --- 0.32355 0.33264 0.34433 0.34797 0.35008 Eigenvalues --- 0.35047 0.35229 0.35270 0.35373 0.35413 Eigenvalues --- 0.35434 0.35521 0.35703 0.35743 0.35776 Eigenvalues --- 0.35992 0.36053 0.36549 0.40409 0.40825 Eigenvalues --- 0.42294 0.42555 0.43522 0.45828 0.46595 Eigenvalues --- 0.46687 0.47867 0.48796 0.48864 0.50040 Eigenvalues --- 0.50837 0.51106 0.52333 0.53050 0.53754 Eigenvalues --- 0.55111 0.56751 0.57692 0.58455 0.63595 Eigenvalues --- 0.66174 0.67828 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.95412982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73855 0.26145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000008 0.000004 NO Predicted change in Energy=-8.115079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728641 5.240384 7.314400 2 9 0 -1.080632 8.017093 3.887009 3 9 0 3.943618 9.708295 4.068828 4 8 0 3.113797 5.632457 4.849643 5 1 0 3.281594 5.418360 3.910211 6 7 0 5.204487 7.488165 0.927156 7 7 0 4.348007 6.049862 2.433577 8 7 0 4.956668 7.084288 3.061649 9 7 0 2.067644 7.504424 8.474066 10 7 0 -0.542225 9.411724 15.372980 11 6 0 4.520742 6.341030 1.156779 12 6 0 5.456260 7.929055 2.149069 13 6 0 4.961089 7.153284 4.512943 14 6 0 3.563061 6.915940 5.054270 15 6 0 2.450672 8.030459 4.956286 16 6 0 1.092902 7.559629 4.618225 17 6 0 0.153876 8.435539 4.211366 18 6 0 0.396611 9.854053 4.352600 19 6 0 1.686378 10.264971 4.332911 20 6 0 2.694080 9.394444 4.473623 21 6 0 3.120420 7.537261 6.307380 22 6 0 2.339122 6.871198 7.369672 23 6 0 1.068068 5.464915 8.880167 24 6 0 1.346610 6.719937 9.346406 25 6 0 0.942620 7.281765 10.650064 26 6 0 0.409626 6.470475 11.659751 27 6 0 0.024004 7.013117 12.874830 28 6 0 0.173772 8.386760 13.098847 29 6 0 0.711785 9.207167 12.101262 30 6 0 1.091795 8.653221 10.888911 31 6 0 -0.222107 8.953567 14.356550 32 1 0 4.140535 5.702654 0.372660 33 1 0 5.982653 8.833432 2.414479 34 1 0 0.856274 6.508227 4.715151 35 1 0 -0.442585 10.492125 4.624825 36 1 0 3.766608 8.309352 6.712135 37 1 0 0.510241 4.672838 9.357719 38 1 0 0.301966 5.402386 11.507414 39 1 0 -0.386375 6.377725 13.651196 40 1 0 0.828439 10.270500 12.276952 41 1 0 1.508800 9.282365 10.111840 42 1 0 5.361598 8.118913 4.807344 43 1 0 5.603858 6.362640 4.907856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229640 0.000000 3 F 5.949966 5.304367 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745911 5.077693 4.343614 0.978021 0.000000 6 N 7.611236 6.967296 4.048317 4.816694 4.108555 7 N 5.598104 5.954207 4.027619 2.744972 1.927817 8 N 5.648543 6.164441 2.987657 2.949730 2.510228 9 N 2.566247 5.587089 5.270906 4.211311 5.162762 10 N 9.354016 11.582850 12.165304 11.763928 12.726494 11 C 6.850076 6.452808 4.489050 4.014824 3.157244 12 C 6.914098 6.764551 3.023120 4.249070 3.759572 13 C 4.685731 6.135173 2.785780 2.416355 2.488765 14 C 3.358687 4.913137 2.985493 1.375151 1.905476 15 C 3.723782 3.689667 2.414871 2.490285 2.933899 16 C 3.612813 2.338419 3.611812 2.802064 3.142720 17 C 4.724164 1.343247 4.000296 4.126233 4.356224 18 C 5.642031 2.402799 3.561325 5.045001 5.309822 19 C 5.842734 3.592788 2.339821 4.874908 5.119866 20 C 5.124285 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872091 3.225238 2.398609 3.203458 22 C 1.742210 5.013654 4.638868 2.912928 3.868703 23 C 1.714175 6.005177 7.030224 4.523074 5.440802 24 C 2.542454 6.113848 6.597543 4.952418 5.915276 25 C 3.988949 7.097405 7.629332 6.409299 7.373513 26 C 4.704784 8.064019 8.977455 7.375119 8.331298 27 C 6.080028 9.110933 10.008648 8.709573 9.670550 28 C 6.765879 9.304199 9.874180 9.180375 10.144012 29 C 6.299477 8.491347 8.672709 8.434109 9.383619 30 C 4.982986 7.358717 7.467236 7.048848 7.997612 31 C 8.196647 10.546342 11.124752 10.608455 11.571501 32 H 7.363334 6.705808 5.453952 4.593745 3.651420 33 H 7.417266 7.261181 2.767656 4.940303 4.603872 34 H 3.020687 2.591158 4.493314 2.425175 2.778114 35 H 6.287195 2.660311 4.490245 6.026174 6.334294 36 H 3.732907 5.618049 2.995905 3.325779 4.055102 37 H 2.445764 6.606329 8.069466 5.293593 6.157236 38 H 4.432044 8.174279 9.334615 7.230854 8.160633 39 H 6.776564 9.925163 11.030110 9.501262 10.452807 40 H 7.123156 8.894579 8.797370 9.049820 9.978156 41 H 4.920529 6.859635 6.528993 6.602164 7.518879 42 H 5.269691 6.508434 2.254375 3.352143 3.524805 43 H 4.697682 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618407 6.149572 0.000000 10 N 15.665459 14.235331 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400103 12 C 1.323194 2.200122 1.340159 7.188089 14.596300 13 C 3.609606 2.432523 1.452940 4.917908 12.382546 14 C 4.478257 2.869540 2.437421 3.778570 11.382359 15 C 4.910342 3.726486 3.280991 3.577458 10.925789 16 C 5.525778 4.200927 4.192561 3.977521 11.034884 17 C 6.098542 5.142249 5.120014 4.764462 11.225825 18 C 6.359777 5.811029 5.489288 5.029870 11.069140 19 C 5.629113 5.334687 4.735784 4.991507 11.295036 20 C 4.744835 4.252468 3.528426 4.468573 11.369695 21 C 5.769970 4.327317 3.756563 2.409138 9.955586 22 C 7.077921 5.392146 5.045395 1.301677 8.877465 23 C 9.189879 7.256630 7.183225 2.307307 7.767044 24 C 9.292855 7.566015 7.256958 1.377057 6.865349 25 C 10.617958 8.979137 8.586945 2.459720 5.389567 26 C 11.798939 10.040420 9.745754 3.737200 4.831670 27 C 13.031116 11.342161 10.983385 4.876942 3.509229 28 C 13.200970 11.689025 11.194546 5.074826 2.595166 29 C 12.165524 10.800686 10.209812 4.230158 3.509776 30 C 10.840117 9.427251 8.869319 2.846663 4.832415 31 C 14.558295 13.094836 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146054 33 H 2.151142 3.228110 2.128609 7.335676 14.520028 34 H 5.849456 4.196174 4.458604 4.072993 11.134425 35 H 7.388231 6.890939 6.573341 5.481265 10.802779 36 H 6.017293 4.873333 4.030269 2.576585 9.736094 37 H 10.051687 8.035446 8.076281 3.350257 7.729689 38 H 11.845971 9.956113 9.789075 4.091134 5.632943 39 H 13.942453 12.180182 11.882165 5.839035 3.491988 40 H 12.478343 11.273561 10.588486 4.862998 3.493080 41 H 10.061594 8.801471 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967151 12.172065 43 H 4.155993 2.792319 2.085212 5.150372 12.513596 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644955 4.113916 2.695956 1.577708 0.000000 16 C 5.021620 5.027137 3.890895 2.589624 1.476315 17 C 5.725992 5.711819 4.984418 3.826514 2.448320 18 C 6.289917 5.844760 5.306065 4.376215 2.812313 19 C 5.789537 4.943449 4.520922 3.906188 2.442496 20 C 4.864306 3.896223 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599135 1.467057 1.586588 22 C 6.606101 6.171735 3.887825 2.619373 2.679694 23 C 8.505248 8.404517 6.089240 4.792489 4.887786 24 C 8.791397 8.375730 6.051001 4.834616 4.712704 25 C 10.188738 9.646701 7.336815 6.189786 5.937497 26 C 11.279647 10.865038 8.500524 7.333142 7.178848 27 C 12.569210 12.057790 9.711622 8.584610 8.344282 28 C 12.872223 12.166010 9.907452 8.852446 8.462418 29 C 11.937529 11.099089 8.936309 7.939748 7.447084 30 C 10.574416 9.795806 7.607510 6.570262 6.118041 31 C 14.267232 13.502448 11.269568 10.247529 9.816357 32 H 1.080243 3.137455 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061981 4.424978 34 H 5.110605 5.455585 4.160108 2.758247 2.217531 35 H 7.341222 6.891667 6.352958 5.386903 3.813214 36 H 5.941799 4.880689 2.756760 2.175211 2.211894 37 H 9.280215 9.329025 7.030969 5.733315 5.866132 38 H 11.216718 10.978590 8.584620 7.387060 7.378414 39 H 13.423546 12.993920 10.616240 9.476015 9.294183 40 H 12.358482 11.378626 9.331435 8.420117 7.825700 41 H 9.895269 8.989973 6.913677 5.949704 5.388333 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741733 4.075271 3.659973 2.644533 22 C 3.097976 4.146970 4.666208 4.600618 3.857442 23 C 4.748957 5.608749 6.341472 6.640812 6.123948 24 C 4.808861 5.543875 5.971875 6.149621 5.719500 25 C 6.040105 6.588638 6.824430 7.025604 6.758657 26 C 7.157947 7.707485 8.052529 8.349304 8.087568 27 C 8.343425 8.780419 8.991004 9.289909 9.131281 28 C 8.570291 8.887637 8.871271 9.091605 9.042227 29 C 7.671732 7.947147 7.782003 7.900383 7.883238 30 C 6.365331 6.746606 6.681964 6.777345 6.653770 31 C 9.925084 10.165358 10.063435 10.287635 10.313621 32 H 5.546282 6.172339 6.862289 6.520829 5.704335 33 H 5.512597 6.112426 6.000154 4.918096 3.920397 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395634 4.394359 3.716518 2.708999 37 H 5.579951 6.385129 7.204799 7.609464 7.135623 38 H 7.262245 7.902801 8.427198 8.776948 8.434035 39 H 9.229286 9.676615 9.958003 10.307154 10.139904 40 H 8.128645 8.299145 7.947029 7.990237 8.070938 41 H 5.772400 6.112981 5.893441 5.864561 5.762547 42 H 4.309330 5.251268 5.279072 4.282277 2.975567 43 H 4.676044 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295024 7.319068 9.048439 9.453518 10.878662 33 H 5.002710 6.455975 8.792335 8.602985 9.779287 34 H 2.953044 3.062200 4.298921 4.661950 5.985734 35 H 4.925162 5.327587 6.757429 6.302694 6.966255 36 H 1.085130 2.130342 4.480324 3.914335 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744682 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219353 7.373300 43 H 3.083158 4.120396 6.095781 6.160563 7.452843 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597627 12.712122 11.339850 33 H 11.050667 12.175301 12.169565 11.034287 9.786161 34 H 6.959051 8.217539 8.618646 7.865100 6.540014 35 H 8.148013 8.965700 8.753371 7.673382 6.706315 36 H 6.255374 7.325716 7.328339 6.259450 4.971753 37 H 2.922494 4.252458 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736376 9.784390 8.718159 7.449977 43 H 8.519375 9.748362 10.033704 9.152530 7.834442 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004958 5.503866 6.081071 0.000000 35 H 9.855062 7.875591 6.994325 4.191257 0.000000 36 H 8.646499 6.864666 4.863677 3.962580 5.180605 37 H 6.621880 9.745299 9.770691 5.004182 7.561234 38 H 4.582916 11.781660 11.257164 6.903983 8.592428 39 H 2.675719 14.045218 13.147578 9.022977 9.920021 40 H 2.676320 13.173738 11.220493 8.446083 7.760134 41 H 4.595836 10.704765 8.914385 6.102941 5.948005 42 H 11.093320 5.195741 2.573333 4.785474 6.273276 43 H 11.398798 4.810914 3.530612 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279651 0.000000 39 H 8.314387 4.705795 2.453752 0.000000 40 H 6.591368 6.321154 4.956601 4.303257 0.000000 41 H 4.195527 4.776353 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824417 10.690400 8.998550 43 H 3.228095 6.971488 8.519760 10.598543 9.611429 41 42 43 41 H 0.000000 42 H 6.658480 0.000000 43 H 7.237108 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202988272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861494666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3228 1109. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001296 -0.000000240 -0.000000111 2 9 -0.000000274 -0.000001663 0.000000057 3 9 -0.000001277 0.000001134 0.000000121 4 8 0.000001033 0.000000639 -0.000000136 5 1 0.000001186 0.000000773 -0.000000107 6 7 -0.000000075 0.000002065 -0.000000081 7 7 0.000000953 0.000001416 -0.000000062 8 7 0.000000255 0.000001744 -0.000000059 9 7 0.000000118 -0.000000139 0.000000009 10 7 -0.000000970 -0.000001913 0.000000189 11 6 0.000000671 0.000001633 -0.000000079 12 6 -0.000000292 0.000002068 0.000000011 13 6 0.000000260 0.000001689 -0.000000091 14 6 0.000000430 0.000000865 -0.000000011 15 6 -0.000000363 0.000000304 -0.000000008 16 6 0.000000045 -0.000000493 0.000000016 17 6 -0.000000492 -0.000000935 0.000000034 18 6 -0.000001387 -0.000000963 0.000000062 19 6 -0.000001407 -0.000000014 0.000000127 20 6 -0.000000938 0.000000361 0.000000174 21 6 0.000000018 0.000000583 0.000000006 22 6 0.000000397 0.000000072 -0.000000054 23 6 0.000001180 -0.000000734 -0.000000098 24 6 0.000000502 -0.000000596 -0.000000059 25 6 0.000000210 -0.000000879 -0.000000012 26 6 0.000000625 -0.000001246 -0.000000007 27 6 0.000000359 -0.000001419 0.000000011 28 6 -0.000000417 -0.000001387 0.000000137 29 6 -0.000000878 -0.000001128 0.000000184 30 6 -0.000000539 -0.000000762 0.000000094 31 6 -0.000000615 -0.000001843 -0.000000159 32 1 0.000001006 0.000001438 -0.000000114 33 1 -0.000000755 0.000002380 0.000000031 34 1 0.000000586 -0.000000615 -0.000000042 35 1 -0.000001649 -0.000001326 0.000000170 36 1 -0.000000409 0.000000902 0.000000019 37 1 0.000001649 -0.000001049 -0.000000143 38 1 0.000001238 -0.000001277 -0.000000109 39 1 0.000000724 -0.000001772 -0.000000073 40 1 -0.000001431 -0.000001045 0.000000141 41 1 -0.000000903 -0.000000534 0.000000097 42 1 -0.000000316 0.000001877 0.000000004 43 1 0.000000644 0.000002029 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 107 DE= 1.14D-11 DEPred=-8.12D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00069 0.00172 0.00322 0.00920 0.01066 Eigenvalues --- 0.01245 0.01481 0.01572 0.01598 0.01803 Eigenvalues --- 0.01862 0.01886 0.01975 0.02061 0.02084 Eigenvalues --- 0.02104 0.02149 0.02157 0.02179 0.02201 Eigenvalues --- 0.02209 0.02214 0.02235 0.02277 0.02369 Eigenvalues --- 0.02452 0.02513 0.02599 0.02617 0.02788 Eigenvalues --- 0.02882 0.03645 0.04874 0.05293 0.05706 Eigenvalues --- 0.05898 0.06190 0.06697 0.07265 0.07656 Eigenvalues --- 0.08356 0.08850 0.09427 0.10025 0.12546 Eigenvalues --- 0.13042 0.14439 0.15732 0.15895 0.15966 Eigenvalues --- 0.16000 0.16008 0.16021 0.16074 0.16118 Eigenvalues --- 0.16710 0.17690 0.18280 0.20014 0.21276 Eigenvalues --- 0.21998 0.22401 0.22855 0.22974 0.23911 Eigenvalues --- 0.24203 0.24311 0.24541 0.24892 0.25013 Eigenvalues --- 0.25052 0.25539 0.25983 0.27180 0.28215 Eigenvalues --- 0.28568 0.29816 0.30679 0.31192 0.31921 Eigenvalues --- 0.32427 0.33260 0.34414 0.34825 0.35008 Eigenvalues --- 0.35052 0.35229 0.35273 0.35374 0.35419 Eigenvalues --- 0.35437 0.35523 0.35710 0.35750 0.35778 Eigenvalues --- 0.35992 0.36054 0.36573 0.40458 0.41097 Eigenvalues --- 0.42314 0.42567 0.43814 0.45827 0.46591 Eigenvalues --- 0.46657 0.47846 0.48745 0.48878 0.50069 Eigenvalues --- 0.50737 0.51125 0.52446 0.53150 0.53746 Eigenvalues --- 0.55172 0.56748 0.57727 0.58467 0.63585 Eigenvalues --- 0.66371 0.67939 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.90014177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94797106D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019016 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 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98144 -0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77233 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79176 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86628 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92411 -0.00000 0.00000 -0.00001 -0.00001 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90541 A18 1.96277 -0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90542 A21 1.97555 0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00395 -0.00000 0.00000 -0.00001 -0.00001 2.00394 A23 2.00845 -0.00000 0.00000 -0.00001 -0.00001 2.00844 A24 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 -0.00000 0.00000 0.00001 0.00001 2.11335 A26 2.02348 0.00000 0.00000 -0.00000 -0.00000 2.02348 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95383 0.00000 0.00000 0.00000 0.00000 1.95383 A29 2.07613 0.00000 0.00000 0.00002 0.00002 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09776 0.00000 0.00000 -0.00000 -0.00000 2.09776 A32 2.08346 -0.00000 0.00000 0.00000 0.00000 2.08347 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A35 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A36 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A37 2.04458 0.00000 0.00000 0.00001 0.00001 2.04458 A38 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A39 2.16525 -0.00000 0.00000 -0.00000 -0.00000 2.16525 A40 2.11543 -0.00000 0.00000 -0.00001 -0.00001 2.11542 A41 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 A42 2.11032 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A43 2.11075 0.00000 0.00000 0.00001 0.00001 2.11075 A44 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0.00000 -0.00012 -0.00012 1.28606 D78 -1.87233 -0.00000 0.00000 -0.00010 -0.00010 -1.87244 D79 -2.66847 -0.00000 0.00000 -0.00011 -0.00011 -2.66859 D80 0.45620 -0.00000 0.00000 -0.00010 -0.00010 0.45610 D81 0.00731 0.00000 0.00000 0.00001 0.00001 0.00732 D82 3.13877 0.00000 0.00000 0.00002 0.00002 3.13879 D83 -3.12202 -0.00000 0.00000 -0.00002 -0.00002 -3.12204 D84 0.00944 -0.00000 0.00000 -0.00001 -0.00001 0.00943 D85 -2.95247 -0.00000 0.00000 -0.00020 -0.00020 -2.95267 D86 0.18973 -0.00000 0.00000 -0.00020 -0.00020 0.18954 D87 0.19967 -0.00000 0.00000 -0.00020 -0.00020 0.19947 D88 -2.94130 -0.00000 0.00000 -0.00020 -0.00020 -2.94151 D89 -3.13198 -0.00000 0.00000 -0.00001 -0.00001 -3.13199 D90 0.02182 -0.00000 0.00000 -0.00002 -0.00002 0.02180 D91 0.00900 0.00000 0.00000 -0.00001 -0.00001 0.00900 D92 -3.12038 -0.00000 0.00000 -0.00002 -0.00002 -3.12040 D93 3.13398 0.00000 0.00000 0.00001 0.00001 3.13398 D94 -0.00641 -0.00000 0.00000 0.00001 0.00001 -0.00640 D95 -0.00702 0.00000 0.00000 0.00001 0.00001 -0.00701 D96 3.13579 -0.00000 0.00000 0.00001 0.00001 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 0.00001 0.00001 3.12477 D100 -0.01063 0.00000 0.00000 0.00001 0.00001 -0.01062 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00001 0.00001 3.13398 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001073 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.078045D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728516 5.240449 7.314366 2 9 0 -1.080614 8.016874 3.886726 3 9 0 3.943545 9.708336 4.068872 4 8 0 3.113849 5.632471 4.849697 5 1 0 3.281680 5.418353 3.910276 6 7 0 5.204487 7.488221 0.927216 7 7 0 4.348117 6.049865 2.433648 8 7 0 4.956698 7.084342 3.061712 9 7 0 2.067608 7.504449 8.474081 10 7 0 -0.541993 9.411674 15.373114 11 6 0 4.520831 6.341035 1.156848 12 6 0 5.456225 7.929141 2.149125 13 6 0 4.961089 7.153361 4.513005 14 6 0 3.563055 6.915979 5.054301 15 6 0 2.450613 8.030444 4.956241 16 6 0 1.092889 7.559539 4.618113 17 6 0 0.153851 8.435391 4.211151 18 6 0 0.396507 9.853920 4.352345 19 6 0 1.686256 10.264907 4.332742 20 6 0 2.693987 9.394428 4.473560 21 6 0 3.120336 7.537316 6.307374 22 6 0 2.339047 6.871243 7.369665 23 6 0 1.067967 5.464965 8.880145 24 6 0 1.346561 6.719966 9.346413 25 6 0 0.942623 7.281776 10.650096 26 6 0 0.409400 6.470521 11.659691 27 6 0 0.023838 7.013147 12.874795 28 6 0 0.173893 8.386739 13.098932 29 6 0 0.712130 9.207110 12.101439 30 6 0 1.092080 8.653181 10.889061 31 6 0 -0.221926 8.953532 14.356661 32 1 0 4.140674 5.702623 0.372733 33 1 0 5.982546 8.833561 2.414527 34 1 0 0.856300 6.508131 4.715064 35 1 0 -0.442743 10.491962 4.624474 36 1 0 3.766469 8.309452 6.712127 37 1 0 0.510133 4.672888 9.357687 38 1 0 0.301502 5.402470 11.507262 39 1 0 -0.386722 6.377781 13.651087 40 1 0 0.829007 10.270404 12.277220 41 1 0 1.509256 9.282299 10.112062 42 1 0 5.361560 8.119007 4.807401 43 1 0 5.603873 6.362743 4.907944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229576 0.000000 3 F 5.949925 5.304376 0.000000 4 O 2.854369 4.919980 4.232111 0.000000 5 H 3.745904 5.077645 4.343636 0.978022 0.000000 6 N 7.611211 6.967113 4.048319 4.816683 4.108550 7 N 5.598113 5.954131 4.027661 2.744982 1.927829 8 N 5.648554 6.164365 2.987673 2.949731 2.510232 9 N 2.566245 5.587281 5.270875 4.211303 5.162759 10 N 9.354022 11.583293 12.165276 11.763921 12.726497 11 C 6.850062 6.452663 4.489083 4.014823 3.157246 12 C 6.914087 6.764409 3.023105 4.249060 3.759569 13 C 4.685764 6.135149 2.785776 2.416353 2.488765 14 C 3.358695 4.913132 2.985481 1.375152 1.905479 15 C 3.723742 3.689664 2.414869 2.490283 2.933894 16 C 3.612753 2.338418 3.611819 2.802052 3.142692 17 C 4.724105 1.343248 4.000302 4.126219 4.356186 18 C 5.641980 2.402796 3.561325 5.044991 5.309793 19 C 5.842691 3.592792 2.339820 4.874907 5.119857 20 C 5.124242 4.060745 1.350447 3.803956 4.058552 21 C 2.868239 4.872114 3.225197 2.398603 3.203454 22 C 1.742209 5.013724 4.638831 2.912921 3.868698 23 C 1.714175 6.005237 7.030185 4.523074 5.440799 24 C 2.542454 6.114028 6.597509 4.952414 5.915274 25 C 3.988951 7.097678 7.629301 6.409294 7.373514 26 C 4.704784 8.064139 8.977425 7.375119 8.331296 27 C 6.080029 9.111129 10.008618 8.709571 9.670548 28 C 6.765884 9.304586 9.874152 9.180370 10.144016 29 C 6.299484 8.491885 8.672681 8.434101 9.383625 30 C 4.982994 7.359225 7.467208 7.048840 7.997619 31 C 8.196653 10.546763 11.124724 10.608449 11.571504 32 H 7.363313 6.705651 5.453993 4.593746 3.651423 33 H 7.417253 7.261032 2.767600 4.940289 4.603867 34 H 3.020622 2.591155 4.493324 2.425166 2.778087 35 H 6.287151 2.660303 4.490244 6.026169 6.334265 36 H 3.732925 5.618071 2.995835 3.325776 4.055101 37 H 2.445760 6.606371 8.069426 5.293591 6.157230 38 H 4.432042 8.174223 9.334592 7.230862 8.160632 39 H 6.776562 9.925264 11.030080 9.501260 10.452803 40 H 7.123165 8.895249 8.797343 9.049808 9.978164 41 H 4.920542 6.860288 6.528968 6.602155 7.518891 42 H 5.269723 6.508432 2.254364 3.352142 3.524808 43 H 4.697744 6.961422 3.828018 2.595556 2.698109 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172848 6.618411 6.149558 0.000000 10 N 15.665429 14.235333 13.682934 7.618673 0.000000 11 C 1.355047 1.320920 2.090692 7.804725 15.400105 12 C 1.323194 2.200122 1.340160 7.188057 14.596246 13 C 3.609606 2.432522 1.452939 4.917887 12.382481 14 C 4.478234 2.869546 2.437415 3.778565 11.382347 15 C 4.910282 3.726485 3.280977 3.577508 10.925874 16 C 5.525671 4.200894 4.192518 3.977638 11.035094 17 C 6.098383 5.142190 5.119949 4.764629 11.226163 18 C 6.359615 5.810977 5.489229 5.030040 11.069495 19 C 5.628991 5.334664 4.735747 4.991617 11.295260 20 C 4.744765 4.252469 3.528409 4.468617 11.369790 21 C 5.769939 4.327322 3.756559 2.409135 9.955576 22 C 7.077892 5.392151 5.045391 1.301677 8.877464 23 C 9.189855 7.256639 7.183228 2.307307 7.767054 24 C 9.292830 7.566022 7.256950 1.377057 6.865351 25 C 10.617933 8.979143 8.586929 2.459719 5.389568 26 C 11.798923 10.040434 9.745765 3.737215 4.831670 27 C 13.031096 11.342171 10.983386 4.876952 3.509229 28 C 13.200942 11.689029 11.194518 5.074824 2.595166 29 C 12.165488 10.800684 10.209758 4.230142 3.509776 30 C 10.840082 9.427250 8.869268 2.846642 4.832414 31 C 14.558265 13.094839 12.565344 6.476616 1.159962 32 H 2.151164 2.100233 3.131398 8.554298 16.146078 33 H 2.151142 3.228110 2.128610 7.335630 14.519944 34 H 5.849367 4.196147 4.458571 4.073098 11.134622 35 H 7.388057 6.890884 6.573283 5.481475 10.803246 36 H 6.017268 4.873339 4.030269 2.576556 9.736037 37 H 10.051662 8.035453 8.076284 3.350258 7.729710 38 H 11.845969 9.956138 9.789119 4.091165 5.632939 39 H 13.942439 12.180196 11.882181 5.839051 3.491989 40 H 12.478300 11.273553 10.588409 4.862973 3.493081 41 H 10.061553 8.801466 8.150050 2.481027 5.648276 42 H 3.934260 3.308039 2.069269 4.967126 12.171984 43 H 4.156008 2.792303 2.085213 5.150339 12.513489 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536715 0.000000 14 C 4.054385 3.612566 1.517843 0.000000 15 C 4.644921 4.113863 2.695963 1.577712 0.000000 16 C 5.021543 5.027047 3.890886 2.589623 1.476312 17 C 5.725872 5.711690 4.984400 3.826511 2.448317 18 C 6.289802 5.844630 5.306057 4.376216 2.812314 19 C 5.789464 4.943345 4.520923 3.906192 2.442502 20 C 4.864273 3.896155 3.188054 2.689842 1.467196 21 C 5.469954 4.785493 2.599145 1.467056 1.586589 22 C 6.606089 6.171709 3.887827 2.619372 2.679704 23 C 8.505239 8.404499 6.089252 4.792493 4.887782 24 C 8.791392 8.375703 6.050990 4.834615 4.712738 25 C 10.188735 9.646668 7.336787 6.189782 5.937552 26 C 11.279643 10.865031 8.500545 7.333155 7.178869 27 C 12.569207 12.057773 9.711624 8.584616 8.344317 28 C 12.872224 12.165965 9.907402 8.852437 8.462495 29 C 11.937532 11.099018 8.936211 7.939724 7.447196 30 C 10.574419 9.795738 7.607416 6.570238 6.118151 31 C 14.267234 13.502397 11.269508 10.247517 9.816438 32 H 1.080243 3.137455 4.463134 4.870621 5.411433 33 H 3.151358 1.079550 2.875770 4.061953 4.424913 34 H 5.110539 5.455513 4.160101 2.758251 2.217530 35 H 7.341096 6.891533 6.352958 5.386912 3.813220 36 H 5.941789 4.880666 2.756774 2.175209 2.211890 37 H 9.280204 9.329008 7.030982 5.733318 5.866122 38 H 11.216716 10.978614 8.584696 7.387094 7.378401 39 H 13.423541 12.993918 10.616268 9.476030 9.294198 40 H 12.358487 11.378531 9.331297 8.420080 7.825839 41 H 9.895276 8.989882 6.913536 5.949665 5.388487 42 H 4.146631 2.666729 1.086057 2.177809 2.916094 43 H 3.904379 3.175923 1.092806 2.119534 3.567437 16 17 18 19 20 16 C 0.000000 17 C 1.347044 0.000000 18 C 2.412419 1.446044 0.000000 19 C 2.784337 2.389597 1.353789 0.000000 20 C 2.439514 2.727802 2.346112 1.339061 0.000000 21 C 2.639060 3.741754 4.075296 3.659987 2.644525 22 C 3.098016 4.147030 4.666268 4.600652 3.857444 23 C 4.748977 5.608791 6.341511 6.640827 6.123937 24 C 4.808956 5.544020 5.972018 6.149707 5.719528 25 C 6.040244 6.588854 6.824649 7.025739 6.758710 26 C 7.157999 7.707579 8.052631 8.349365 8.087586 27 C 8.343514 8.780570 8.991164 9.290007 9.131317 28 C 8.570479 8.887937 8.871582 9.091800 9.042309 29 C 7.672004 7.947571 7.782445 7.900665 7.883361 30 C 6.365599 6.747014 6.682385 6.777612 6.653887 31 C 9.925285 10.165680 10.063772 10.287847 10.313710 32 H 5.546204 6.172214 6.862169 6.520757 5.704307 33 H 5.512501 6.112289 6.000008 4.917968 3.920307 34 H 1.082050 2.112272 3.396657 3.866311 3.430179 35 H 3.310183 2.180881 1.088803 2.160856 3.326625 36 H 3.477830 4.395652 4.394383 3.716526 2.708980 37 H 5.579958 6.385155 7.204823 7.609469 7.135605 38 H 7.262205 7.902762 8.427175 8.776934 8.434019 39 H 9.229325 9.676693 9.958093 10.307208 10.139918 40 H 8.128982 8.299674 7.947589 7.990597 8.071096 41 H 5.772759 6.113521 5.894006 5.864929 5.762714 42 H 4.309337 5.251271 5.279086 4.282295 2.975583 43 H 4.676034 5.872318 6.293939 5.559268 4.224599 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.889216 2.423801 0.000000 24 C 3.612492 2.217081 1.367496 0.000000 25 C 4.864870 3.588838 2.539535 1.475935 0.000000 26 C 6.093810 4.721063 3.028321 2.508336 1.400623 27 C 7.279702 5.973842 4.409569 3.779554 2.421903 28 C 7.451731 6.309447 5.209059 4.270208 2.794403 29 C 6.492985 5.522030 4.950455 3.765442 2.422073 30 C 5.133306 4.137194 3.768427 2.486331 1.400069 31 C 8.829915 7.727394 6.620132 5.705397 4.229606 32 H 6.295010 7.319057 9.048429 9.453517 10.878669 33 H 5.002675 6.455941 8.792311 8.602947 9.779236 34 H 2.953055 3.062238 4.298941 4.662041 5.985865 35 H 4.925202 5.327667 6.757490 6.302878 6.966538 36 H 1.085130 2.130337 4.480326 3.914319 4.953567 37 H 4.931787 3.482804 1.080098 2.211395 2.943410 38 H 6.288261 4.840309 2.737356 2.738103 2.162767 39 H 8.220347 6.865099 5.070626 4.653126 3.404455 40 H 6.954065 6.157809 5.889776 4.632829 3.404753 41 H 4.485108 3.744661 4.035393 2.679224 2.147707 42 H 2.758871 4.154239 6.485840 6.219338 7.373265 43 H 3.083178 4.120404 6.095804 6.160546 7.452797 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399825 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788187 2.407818 1.386023 0.000000 31 C 3.719887 2.453858 1.435203 2.454137 3.720359 32 H 11.912493 13.227523 13.597646 12.712155 11.339880 33 H 11.050655 12.175275 12.169495 11.034178 9.786058 34 H 6.959094 8.217618 8.618822 7.865355 6.540266 35 H 8.148154 8.965916 8.753778 7.673955 6.706851 36 H 6.255396 7.325720 7.328291 6.259350 4.971648 37 H 2.922474 4.252452 5.282297 5.303598 4.304242 38 H 1.084255 2.131085 3.384606 3.872589 3.402103 39 H 2.146642 1.083918 2.157563 3.407930 3.872091 40 H 3.872534 3.408095 2.156983 1.084045 2.147464 41 H 3.392777 3.871461 3.392139 2.144454 1.083306 42 H 8.613668 9.736378 9.784327 8.718036 7.449859 43 H 8.519404 9.748360 10.033620 9.152373 7.834293 31 32 33 34 35 31 C 0.000000 32 H 15.005030 0.000000 33 H 13.458247 4.167036 0.000000 34 H 10.005146 5.503798 6.080994 0.000000 35 H 9.855505 7.875454 6.994176 4.191256 0.000000 36 H 8.646446 6.864656 4.863646 3.962589 5.180648 37 H 6.621900 9.745285 9.770669 5.004189 7.561277 38 H 4.582913 11.781641 11.257196 6.903930 8.592415 39 H 2.675721 14.045207 13.147574 9.023005 9.920150 40 H 2.676319 13.173784 11.220347 8.446399 7.760861 41 H 4.595834 10.704811 8.914244 6.103274 5.948715 42 H 11.093246 5.195744 2.573336 4.785480 6.273301 43 H 11.398700 4.810909 3.530646 4.753713 7.327507 36 37 38 39 40 36 H 0.000000 37 H 5.552236 0.000000 38 H 6.591651 2.279581 0.000000 39 H 8.314417 4.705773 2.453746 0.000000 40 H 6.591227 6.321198 4.956599 4.303257 0.000000 41 H 4.195355 4.776401 4.296315 4.955366 2.475277 42 H 2.491699 7.491141 8.824506 10.690435 8.998374 43 H 3.228127 6.971514 8.519874 10.598585 9.611212 41 42 43 41 H 0.000000 42 H 6.658298 0.000000 43 H 7.236888 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259027 0.0643747 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9181812309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8840319122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000076 -0.000078 0.000048 Rot= 1.000000 0.000002 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1699 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000835 -0.000000700 -0.000000283 2 9 -0.000000117 -0.000001693 0.000000053 3 9 -0.000000787 0.000001143 -0.000000141 4 8 0.000001591 0.000000861 -0.000000557 5 1 0.000001346 0.000000937 0.000000308 6 7 0.000000752 0.000002309 -0.000000239 7 7 0.000000505 0.000001236 -0.000000133 8 7 0.000000447 0.000001782 -0.000000501 9 7 -0.000000079 -0.000000072 0.000000029 10 7 -0.000001047 -0.000001824 0.000000061 11 6 0.000000243 0.000001400 0.000000807 12 6 -0.000000445 0.000002203 -0.000000077 13 6 -0.000000059 0.000002060 -0.000000278 14 6 -0.000001152 -0.000000491 -0.000000207 15 6 0.000000775 0.000001006 -0.000000113 16 6 -0.000000423 -0.000000170 0.000000059 17 6 -0.000000562 -0.000001679 0.000000133 18 6 -0.000001011 -0.000000284 0.000000312 19 6 -0.000002103 0.000000128 -0.000000166 20 6 -0.000001457 0.000000043 0.000000504 21 6 0.000000670 0.000000552 0.000000143 22 6 0.000000321 0.000000149 0.000000334 23 6 0.000001874 -0.000000734 -0.000000342 24 6 0.000000302 -0.000000326 -0.000000029 25 6 0.000000074 -0.000000646 -0.000000001 26 6 0.000000974 -0.000001282 -0.000000455 27 6 0.000000230 -0.000001087 0.000000449 28 6 -0.000000439 -0.000001682 -0.000000297 29 6 -0.000000879 -0.000000815 0.000000264 30 6 -0.000000710 -0.000001382 -0.000000181 31 6 -0.000000577 -0.000001881 0.000000581 32 1 0.000001050 0.000001436 -0.000000117 33 1 -0.000000677 0.000002327 0.000000157 34 1 0.000000662 -0.000000598 -0.000000182 35 1 -0.000001532 -0.000001447 0.000000234 36 1 -0.000000327 0.000000827 0.000000163 37 1 0.000001600 -0.000000980 -0.000000136 38 1 0.000001362 -0.000001278 -0.000000089 39 1 0.000000765 -0.000001737 -0.000000027 40 1 -0.000001522 -0.000001081 0.000000164 41 1 -0.000000909 -0.000000514 -0.000000024 42 1 -0.000000337 0.000001991 -0.000000015 43 1 0.000000775 0.000001992 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000186 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 108 DE= 7.69D-11 DEPred=-1.08D-10 R=-7.13D-01 Trust test=-7.13D-01 RLast= 5.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00142 0.00161 0.00228 0.00889 0.01052 Eigenvalues --- 0.01214 0.01446 0.01565 0.01582 0.01803 Eigenvalues --- 0.01865 0.01887 0.01986 0.02056 0.02081 Eigenvalues --- 0.02104 0.02148 0.02156 0.02172 0.02200 Eigenvalues --- 0.02203 0.02212 0.02235 0.02279 0.02367 Eigenvalues --- 0.02453 0.02514 0.02610 0.02615 0.02730 Eigenvalues --- 0.02884 0.03637 0.04782 0.05283 0.05614 Eigenvalues --- 0.05831 0.06171 0.06524 0.07191 0.07666 Eigenvalues --- 0.08297 0.08773 0.09440 0.09952 0.12480 Eigenvalues --- 0.13052 0.14361 0.15727 0.15894 0.15964 Eigenvalues --- 0.16000 0.16007 0.16020 0.16072 0.16121 Eigenvalues --- 0.16660 0.17643 0.18297 0.20042 0.21263 Eigenvalues --- 0.21999 0.22360 0.22882 0.22975 0.23915 Eigenvalues --- 0.24227 0.24307 0.24519 0.24882 0.25009 Eigenvalues --- 0.25034 0.25549 0.25978 0.26968 0.28224 Eigenvalues --- 0.28510 0.29767 0.30615 0.30971 0.31918 Eigenvalues --- 0.32317 0.33273 0.34413 0.34795 0.35006 Eigenvalues --- 0.35051 0.35229 0.35274 0.35374 0.35416 Eigenvalues --- 0.35435 0.35522 0.35713 0.35754 0.35780 Eigenvalues --- 0.35992 0.36056 0.36560 0.40440 0.41089 Eigenvalues --- 0.42283 0.42564 0.43613 0.45830 0.46626 Eigenvalues --- 0.46653 0.47828 0.48584 0.48858 0.49996 Eigenvalues --- 0.50765 0.51139 0.52348 0.53036 0.53792 Eigenvalues --- 0.55137 0.56775 0.57726 0.58461 0.63580 Eigenvalues --- 0.66245 0.67883 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.63237359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29422 0.70578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013798 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 -0.00000 0.00000 2.06510 R21 2.98144 0.00000 -0.00001 0.00000 -0.00001 2.98144 R22 2.77233 0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12040 0.00000 0.00001 0.00000 0.00001 -3.12039 D93 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D94 -0.00640 0.00000 -0.00000 0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12477 -0.00000 -0.00001 -0.00000 -0.00001 3.12476 D100 -0.01062 -0.00000 -0.00001 -0.00000 -0.00001 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13398 -0.00000 -0.00001 -0.00000 -0.00001 3.13397 D104 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D105 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000789 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-2.860337D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728594 5.240405 7.314386 2 9 0 -1.080624 8.017039 3.886923 3 9 0 3.943601 9.708311 4.068849 4 8 0 3.113809 5.632462 4.849656 5 1 0 3.281626 5.418355 3.910229 6 7 0 5.204478 7.488178 0.927174 7 7 0 4.348056 6.049848 2.433602 8 7 0 4.956679 7.084300 3.061668 9 7 0 2.067632 7.504430 8.474070 10 7 0 -0.542150 9.411707 15.373022 11 6 0 4.520778 6.341018 1.156803 12 6 0 5.456236 7.929083 2.149084 13 6 0 4.961088 7.153306 4.512961 14 6 0 3.563058 6.915952 5.054278 15 6 0 2.450656 8.030457 4.956272 16 6 0 1.092899 7.559608 4.618189 17 6 0 0.153871 8.435504 4.211301 18 6 0 0.396584 9.854021 4.352527 19 6 0 1.686347 10.264959 4.332867 20 6 0 2.694056 9.394443 4.473609 21 6 0 3.120395 7.537276 6.307378 22 6 0 2.339096 6.871211 7.369668 23 6 0 1.068030 5.464931 8.880156 24 6 0 1.346591 6.719945 9.346406 25 6 0 0.942618 7.281768 10.650072 26 6 0 0.409569 6.470486 11.659736 27 6 0 0.023967 7.013123 12.874824 28 6 0 0.173810 8.386752 13.098872 29 6 0 0.711877 9.207151 12.101310 30 6 0 1.091867 8.653210 10.888950 31 6 0 -0.222048 8.953554 14.356585 32 1 0 4.140596 5.702623 0.372686 33 1 0 5.982594 8.833481 2.414490 34 1 0 0.856281 6.508204 4.715117 35 1 0 -0.442627 10.492084 4.624725 36 1 0 3.766567 8.309379 6.712134 37 1 0 0.510197 4.672856 9.357705 38 1 0 0.301848 5.402407 11.507375 39 1 0 -0.386456 6.377737 13.651172 40 1 0 0.828590 10.270473 12.277025 41 1 0 1.508914 9.282348 10.111898 42 1 0 5.361586 8.118940 4.807360 43 1 0 5.603861 6.362670 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229618 0.000000 3 F 5.949954 5.304370 0.000000 4 O 2.854369 4.919994 4.232110 0.000000 5 H 3.745912 5.077689 4.343627 0.978021 0.000000 6 N 7.611224 6.967232 4.048324 4.816684 4.108546 7 N 5.598109 5.954205 4.027651 2.744976 1.927819 8 N 5.648547 6.164420 2.987670 2.949729 2.510225 9 N 2.566247 5.587146 5.270894 4.211310 5.162764 10 N 9.354018 11.582985 12.165289 11.763926 12.726497 11 C 6.850071 6.452776 4.489077 4.014819 3.157240 12 C 6.914091 6.764493 3.023113 4.249061 3.759563 13 C 4.685743 6.135165 2.785779 2.416354 2.488761 14 C 3.358690 4.913135 2.985491 1.375151 1.905478 15 C 3.723771 3.689665 2.414870 2.490285 2.933904 16 C 3.612795 2.338418 3.611814 2.802061 3.142721 17 C 4.724144 1.343247 4.000298 4.126230 4.356223 18 C 5.642013 2.402798 3.561325 5.044998 5.309824 19 C 5.842720 3.592790 2.339821 4.874909 5.119873 20 C 5.124272 4.060746 1.350447 3.803959 4.058560 21 C 2.868238 4.872098 3.225225 2.398607 3.203458 22 C 1.742210 5.013674 4.638855 2.912927 3.868704 23 C 1.714175 6.005194 7.030210 4.523076 5.440804 24 C 2.542454 6.113901 6.597530 4.952418 5.915278 25 C 3.988950 7.097487 7.629318 6.409298 7.373516 26 C 4.704785 8.064064 8.977442 7.375120 8.331299 27 C 6.080029 9.111001 10.008634 8.709574 9.670552 28 C 6.765881 9.304317 9.874166 9.180375 10.144016 29 C 6.299479 8.491501 8.672695 8.434108 9.383623 30 C 4.982988 7.358860 7.467222 7.048847 7.997617 31 C 8.196649 10.546471 11.124738 10.608454 11.571504 32 H 7.363327 6.705782 5.453986 4.593742 3.651417 33 H 7.417256 7.261108 2.767620 4.940291 4.603862 34 H 3.020669 2.591157 4.493316 2.425171 2.778113 35 H 6.287178 2.660308 4.490245 6.026173 6.334295 36 H 3.732913 5.618055 2.995882 3.325778 4.055102 37 H 2.445763 6.606340 8.069452 5.293595 6.157237 38 H 4.432044 8.174279 9.334605 7.230856 8.160635 39 H 6.776564 9.925208 11.030097 9.501262 10.452808 40 H 7.123158 8.894767 8.797356 9.049817 9.978161 41 H 4.920532 6.859812 6.528980 6.602162 7.518885 42 H 5.269703 6.508431 2.254369 3.352143 3.524803 43 H 4.697704 6.961440 3.828023 2.595564 2.698114 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172864 6.618413 6.149568 0.000000 10 N 15.665447 14.235336 13.682959 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400106 12 C 1.323194 2.200122 1.340159 7.188074 14.596278 13 C 3.609606 2.432522 1.452939 4.917902 12.382525 14 C 4.478247 2.869547 2.437419 3.778569 11.382355 15 C 4.910319 3.726500 3.280988 3.577473 10.925815 16 C 5.525738 4.200933 4.192549 3.977557 11.034949 17 C 6.098488 5.142252 5.119997 4.764512 11.225927 18 C 6.359725 5.811036 5.489274 5.029919 11.069244 19 C 5.629077 5.334703 4.735779 4.991538 11.295099 20 C 4.744815 4.252489 3.528427 4.468584 11.369720 21 C 5.769958 4.327325 3.756562 2.409137 9.955582 22 C 7.077909 5.392152 5.045395 1.301677 8.877464 23 C 9.189868 7.256636 7.183227 2.307307 7.767047 24 C 9.292844 7.566022 7.256956 1.377057 6.865349 25 C 10.617947 8.979143 8.586940 2.459719 5.389567 26 C 11.798930 10.040427 9.745755 3.737203 4.831671 27 C 13.031106 11.342167 10.983384 4.876944 3.509229 28 C 13.200959 11.689031 11.194538 5.074825 2.595166 29 C 12.165511 10.800692 10.209797 4.230154 3.509775 30 C 10.840105 9.427257 8.869306 2.846658 4.832414 31 C 14.558283 13.094842 12.565368 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146067 33 H 2.151142 3.228110 2.128609 7.335653 14.519992 34 H 5.849418 4.196176 4.458591 4.073028 11.134490 35 H 7.388175 6.890945 6.573328 5.481326 10.802917 36 H 6.017286 4.873340 4.030271 2.576575 9.736075 37 H 10.051675 8.035451 8.076282 3.350257 7.729695 38 H 11.845966 9.956121 9.789085 4.091141 5.632943 39 H 13.942445 12.180189 11.882168 5.839039 3.491989 40 H 12.478329 11.273566 10.588466 4.862992 3.493079 41 H 10.061580 8.801478 8.150106 2.481056 5.648276 42 H 3.934259 3.308038 2.069268 4.967144 12.172040 43 H 4.156000 2.792307 2.085212 5.150360 12.513560 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054391 3.612577 1.517844 0.000000 15 C 4.644952 4.113890 2.695958 1.577709 0.000000 16 C 5.021604 5.027096 3.890892 2.589624 1.476314 17 C 5.725968 5.711766 4.984412 3.826513 2.448319 18 C 6.289898 5.844709 5.306063 4.376216 2.812313 19 C 5.789533 4.943408 4.520923 3.906191 2.442498 20 C 4.864311 3.896195 3.188053 2.689844 1.467196 21 C 5.469967 4.785507 2.599138 1.467057 1.586590 22 C 6.606098 6.171722 3.887826 2.619373 2.679698 23 C 8.505245 8.404507 6.089245 4.792491 4.887786 24 C 8.791396 8.375717 6.050998 4.834616 4.712715 25 C 10.188739 9.646686 7.336806 6.189785 5.937514 26 C 11.279646 10.865029 8.500527 7.333145 7.178857 27 C 12.569210 12.057779 9.711620 8.584611 8.344295 28 C 12.872225 12.165992 9.907436 8.852443 8.462442 29 C 11.937533 11.099064 8.936281 7.939741 7.447116 30 C 10.574420 9.795782 7.607484 6.570255 6.118072 31 C 14.267235 13.502427 11.269549 10.247525 9.816382 32 H 1.080243 3.137454 4.463134 4.870628 5.411466 33 H 3.151358 1.079550 2.875768 4.061964 4.424939 34 H 5.110586 5.455548 4.160104 2.758247 2.217530 35 H 7.341201 6.891615 6.352958 5.386906 3.813216 36 H 5.941800 4.880679 2.756763 2.175211 2.211893 37 H 9.280211 9.329015 7.030974 5.733316 5.866130 38 H 11.216716 10.978590 8.584637 7.387068 7.378413 39 H 13.423545 12.993912 10.616244 9.476018 9.294191 40 H 12.358488 11.378594 9.331397 8.420107 7.825740 41 H 9.895275 8.989943 6.913640 5.949694 5.388375 42 H 4.146630 2.666728 1.086057 2.177809 2.916079 43 H 3.904376 3.175913 1.092806 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784333 2.389595 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639052 3.741739 4.075278 3.659978 2.644531 22 C 3.097989 4.146987 4.666224 4.600627 3.857441 23 C 4.748963 5.608761 6.341481 6.640815 6.123943 24 C 4.808891 5.543918 5.971915 6.149645 5.719506 25 C 6.040148 6.588702 6.824493 7.025641 6.758670 26 C 7.157969 7.707520 8.052564 8.349323 8.087572 27 C 8.343457 8.780471 8.991056 9.289939 9.131291 28 C 8.570349 8.887727 8.871362 9.091660 9.042248 29 C 7.671811 7.947267 7.782126 7.900460 7.883270 30 C 6.365408 6.746720 6.682080 6.777416 6.653799 31 C 9.925146 10.165455 10.063534 10.287696 10.313644 32 H 5.546272 6.172323 6.862278 6.520833 5.704347 33 H 5.512545 6.112358 6.000082 4.918031 3.920348 34 H 1.082050 2.112272 3.396658 3.866307 3.430177 35 H 3.310182 2.180884 1.088803 2.160855 3.326625 36 H 3.477824 4.395639 4.394365 3.716520 2.708992 37 H 5.579954 6.385135 7.204803 7.609463 7.135615 38 H 7.262242 7.902801 8.427200 8.776948 8.434031 39 H 9.229306 9.676648 9.958037 10.307173 10.139908 40 H 8.128740 8.299293 7.947183 7.990333 8.070978 41 H 5.772498 6.113127 5.893592 5.864657 5.762588 42 H 4.309330 5.251266 5.279074 4.282280 2.975569 43 H 4.676041 5.872330 6.293940 5.559264 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451735 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319067 9.048436 9.453520 10.878667 33 H 5.002690 6.455956 8.792321 8.602965 9.779262 34 H 2.953048 3.062214 4.298931 4.661982 5.985778 35 H 4.925174 5.327609 6.757444 6.302746 6.966337 36 H 1.085130 2.130341 4.480324 3.914329 4.953587 37 H 4.931787 3.482804 1.080098 2.211393 2.943403 38 H 6.288230 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035373 2.679222 2.147707 42 H 2.758863 4.154238 6.485835 6.219349 7.373290 43 H 3.083162 4.120398 6.095789 6.160557 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227527 13.597637 12.712138 11.339864 33 H 11.050653 12.175283 12.169534 11.034245 9.786122 34 H 6.959074 8.217572 8.618704 7.865177 6.540089 35 H 8.148060 8.965769 8.753491 7.673543 6.706464 36 H 6.255376 7.325714 7.328323 6.259421 4.971724 37 H 2.922490 4.252457 5.282283 5.303572 4.304215 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408095 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613648 9.736374 9.784371 8.718125 7.449945 43 H 8.519378 9.748355 10.033676 9.152484 7.834399 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458292 4.167036 0.000000 34 H 10.005020 5.503852 6.081026 0.000000 35 H 9.855193 7.875576 6.994252 4.191257 0.000000 36 H 8.646482 6.864668 4.863661 3.962583 5.180617 37 H 6.621885 9.745294 9.770678 5.004187 7.561242 38 H 4.582915 11.781656 11.257162 6.903981 8.592435 39 H 2.675720 14.045218 13.147566 9.022998 9.920069 40 H 2.676319 13.173759 11.220441 8.446176 7.760335 41 H 4.595836 10.704784 8.914335 6.103035 5.948196 42 H 11.093297 5.195742 2.573334 4.785473 6.273281 43 H 11.398765 4.810907 3.530632 4.753720 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591593 2.279636 0.000000 39 H 8.314391 4.705791 2.453751 0.000000 40 H 6.591329 6.321165 4.956600 4.303256 0.000000 41 H 4.195481 4.776364 4.296313 4.955367 2.475280 42 H 2.491689 7.491135 8.824438 10.690406 8.998502 43 H 3.228102 6.971498 8.519785 10.598547 9.611367 41 42 43 41 H 0.000000 42 H 6.658432 0.000000 43 H 7.237048 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259050 0.0643754 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194904240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853410808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000074 0.000070 -0.000043 Rot= 1.000000 -0.000001 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1771 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1749 1298. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000000249 -0.000000114 2 9 -0.000000202 -0.000001628 0.000000064 3 9 -0.000001240 0.000001092 0.000000074 4 8 0.000001146 0.000000727 -0.000000106 5 1 0.000001197 0.000000807 -0.000000110 6 7 0.000000085 0.000001952 0.000000046 7 7 0.000000765 0.000001476 -0.000000161 8 7 0.000000117 0.000001779 -0.000000069 9 7 0.000000088 -0.000000121 -0.000000001 10 7 -0.000000937 -0.000001952 0.000000165 11 6 0.000000568 0.000001586 -0.000000069 12 6 -0.000000104 0.000002132 -0.000000018 13 6 0.000000245 0.000001720 0.000000002 14 6 0.000000208 0.000000533 -0.000000101 15 6 -0.000000030 0.000000542 0.000000177 16 6 -0.000000040 -0.000000509 0.000000017 17 6 -0.000000663 -0.000000988 0.000000030 18 6 -0.000001179 -0.000000748 0.000000176 19 6 -0.000001485 -0.000000440 0.000000166 20 6 -0.000001119 0.000000616 -0.000000025 21 6 0.000000093 0.000000601 -0.000000148 22 6 0.000000356 0.000000076 -0.000000069 23 6 0.000001229 -0.000000694 -0.000000077 24 6 0.000000414 -0.000000650 0.000000009 25 6 0.000000224 -0.000000860 -0.000000041 26 6 0.000000698 -0.000001231 -0.000000004 27 6 0.000000384 -0.000001465 -0.000000006 28 6 -0.000000394 -0.000001436 0.000000105 29 6 -0.000000864 -0.000001113 0.000000110 30 6 -0.000000617 -0.000000806 0.000000051 31 6 -0.000000701 -0.000001742 -0.000000042 32 1 0.000000997 0.000001443 -0.000000117 33 1 -0.000000728 0.000002381 0.000000040 34 1 0.000000573 -0.000000671 -0.000000037 35 1 -0.000001659 -0.000001339 0.000000179 36 1 -0.000000372 0.000000881 0.000000054 37 1 0.000001633 -0.000001037 -0.000000126 38 1 0.000001241 -0.000001296 -0.000000118 39 1 0.000000713 -0.000001774 -0.000000064 40 1 -0.000001427 -0.000001023 0.000000157 41 1 -0.000000901 -0.000000532 0.000000103 42 1 -0.000000327 0.000001925 -0.000000009 43 1 0.000000691 0.000002035 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000882 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 0.000000043 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 109 DE= -1.95D-10 DEPred=-2.86D-10 R= 6.82D-01 Trust test= 6.82D-01 RLast= 3.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00110 0.00166 0.00264 0.00943 0.01052 Eigenvalues --- 0.01215 0.01483 0.01569 0.01594 0.01804 Eigenvalues --- 0.01865 0.01888 0.01978 0.02063 0.02084 Eigenvalues --- 0.02104 0.02150 0.02159 0.02181 0.02201 Eigenvalues --- 0.02210 0.02216 0.02236 0.02279 0.02361 Eigenvalues --- 0.02454 0.02511 0.02606 0.02611 0.02787 Eigenvalues --- 0.02890 0.03648 0.04855 0.05279 0.05673 Eigenvalues --- 0.05876 0.06199 0.06607 0.07243 0.07675 Eigenvalues --- 0.08310 0.08818 0.09480 0.10014 0.12449 Eigenvalues --- 0.13035 0.14433 0.15720 0.15893 0.15964 Eigenvalues --- 0.16001 0.16008 0.16021 0.16073 0.16121 Eigenvalues --- 0.16695 0.17707 0.18307 0.20017 0.21309 Eigenvalues --- 0.21982 0.22273 0.22867 0.22963 0.23913 Eigenvalues --- 0.24221 0.24293 0.24562 0.24885 0.25010 Eigenvalues --- 0.25043 0.25565 0.25979 0.27084 0.28211 Eigenvalues --- 0.28490 0.29847 0.30689 0.31071 0.31841 Eigenvalues --- 0.32399 0.33267 0.34415 0.34789 0.35006 Eigenvalues --- 0.35045 0.35228 0.35266 0.35374 0.35416 Eigenvalues --- 0.35434 0.35522 0.35707 0.35750 0.35778 Eigenvalues --- 0.35992 0.36055 0.36503 0.40447 0.40795 Eigenvalues --- 0.42288 0.42560 0.43839 0.45828 0.46578 Eigenvalues --- 0.46647 0.47841 0.48788 0.48824 0.50076 Eigenvalues --- 0.50678 0.51119 0.52401 0.53093 0.53748 Eigenvalues --- 0.55158 0.56751 0.57733 0.58443 0.63599 Eigenvalues --- 0.66048 0.67927 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.84249257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05014 -0.05014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29230 -0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.416103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728610 5.240401 7.314389 2 9 0 -1.080640 8.017044 3.886968 3 9 0 3.943587 9.708303 4.068808 4 8 0 3.113810 5.632461 4.849653 5 1 0 3.281614 5.418360 3.910223 6 7 0 5.204511 7.488166 0.927168 7 7 0 4.348032 6.049865 2.433592 8 7 0 4.956679 7.084301 3.061662 9 7 0 2.067635 7.504431 8.474067 10 7 0 -0.542169 9.411712 15.373010 11 6 0 4.520775 6.341027 1.156794 12 6 0 5.456271 7.929066 2.149080 13 6 0 4.961087 7.153307 4.512955 14 6 0 3.563058 6.915952 5.054273 15 6 0 2.450657 8.030455 4.956271 16 6 0 1.092895 7.559607 4.618200 17 6 0 0.153861 8.435505 4.211332 18 6 0 0.396577 9.854023 4.352565 19 6 0 1.686340 10.264954 4.332883 20 6 0 2.694052 9.394440 4.473602 21 6 0 3.120399 7.537277 6.307376 22 6 0 2.339103 6.871210 7.369667 23 6 0 1.068043 5.464928 8.880158 24 6 0 1.346598 6.719945 9.346405 25 6 0 0.942620 7.281768 10.650068 26 6 0 0.409571 6.470487 11.659733 27 6 0 0.023963 7.013125 12.874818 28 6 0 0.173801 8.386755 13.098864 29 6 0 0.711867 9.207154 12.101302 30 6 0 1.091863 8.653212 10.888944 31 6 0 -0.222063 8.953559 14.356575 32 1 0 4.140580 5.702642 0.372676 33 1 0 5.982653 8.833449 2.414489 34 1 0 0.856278 6.508203 4.715125 35 1 0 -0.442627 10.492085 4.624786 36 1 0 3.766573 8.309378 6.712130 37 1 0 0.510213 4.672852 9.357708 38 1 0 0.301854 5.402407 11.507374 39 1 0 -0.386460 6.377739 13.651167 40 1 0 0.828576 10.270477 12.277015 41 1 0 1.508909 9.282349 10.111891 42 1 0 5.361583 8.118943 4.807353 43 1 0 5.603862 6.362673 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229612 0.000000 3 F 5.949964 5.304364 0.000000 4 O 2.854367 4.920001 4.232108 0.000000 5 H 3.745909 5.077692 4.343612 0.978021 0.000000 6 N 7.611236 6.967298 4.048313 4.816696 4.108558 7 N 5.598105 5.954206 4.027614 2.744973 1.927819 8 N 5.648547 6.164443 2.987656 2.949731 2.510230 9 N 2.566247 5.587118 5.270916 4.211310 5.162762 10 N 9.354018 11.582928 12.165318 11.763927 12.726494 11 C 6.850075 6.452808 4.489045 4.014825 3.157246 12 C 6.914101 6.764554 3.023119 4.249072 3.759575 13 C 4.685739 6.135174 2.785781 2.416355 2.488767 14 C 3.358689 4.913138 2.985493 1.375151 1.905477 15 C 3.723771 3.689667 2.414872 2.490284 2.933896 16 C 3.612794 2.338419 3.611810 2.802064 3.142715 17 C 4.724139 1.343247 4.000294 4.126235 4.356222 18 C 5.642005 2.402799 3.561324 5.045002 5.309822 19 C 5.842713 3.592786 2.339821 4.874907 5.119864 20 C 5.124274 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872092 3.225241 2.398608 3.203457 22 C 1.742210 5.013658 4.638872 2.912927 3.868702 23 C 1.714175 6.005172 7.030226 4.523074 5.440801 24 C 2.542454 6.113870 6.597550 4.952418 5.915275 25 C 3.988950 7.097446 7.629342 6.409298 7.373513 26 C 4.704784 8.064022 8.977465 7.375120 8.331297 27 C 6.080029 9.110953 10.008659 8.709573 9.670550 28 C 6.765880 9.304265 9.874194 9.180375 10.144013 29 C 6.299479 8.491450 8.672723 8.434108 9.383620 30 C 4.982988 7.358815 7.467249 7.048847 7.997614 31 C 8.196649 10.546415 11.124766 10.608454 11.571501 32 H 7.363331 6.705807 5.453946 4.593747 3.651422 33 H 7.417270 7.261186 2.767658 4.940305 4.603875 34 H 3.020671 2.591158 4.493311 2.425175 2.778107 35 H 6.287163 2.660313 4.490245 6.026173 6.334292 36 H 3.732912 5.618049 2.995910 3.325779 4.055102 37 H 2.445763 6.606318 8.069466 5.293593 6.157234 38 H 4.432043 8.174241 9.334625 7.230856 8.160633 39 H 6.776564 9.925159 11.030121 9.501262 10.452806 40 H 7.123158 8.894715 8.797386 9.049817 9.978158 41 H 4.920532 6.859769 6.529008 6.602162 7.518882 42 H 5.269699 6.508435 2.254379 3.352144 3.524807 43 H 4.697697 6.961448 3.828027 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149570 0.000000 10 N 15.665462 14.235330 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188089 14.596296 13 C 3.609606 2.432524 1.452940 4.917902 12.382528 14 C 4.478257 2.869539 2.437421 3.778570 11.382357 15 C 4.910342 3.726483 3.280991 3.577470 10.925810 16 C 5.525777 4.200923 4.192560 3.977546 11.034929 17 C 6.098545 5.142248 5.120015 4.764488 11.225885 18 C 6.359784 5.811030 5.489291 5.029891 11.069196 19 C 5.629118 5.334687 4.735786 4.991521 11.295073 20 C 4.744837 4.252466 3.528427 4.468585 11.369719 21 C 5.769971 4.327317 3.756563 2.409137 9.955583 22 C 7.077922 5.392146 5.045396 1.301677 8.877465 23 C 9.189881 7.256631 7.183227 2.307307 7.767047 24 C 9.292858 7.566016 7.256958 1.377057 6.865349 25 C 10.617961 8.979137 8.586942 2.459719 5.389567 26 C 11.798944 10.040422 9.745757 3.737203 4.831670 27 C 13.031120 11.342162 10.983387 4.876945 3.509229 28 C 13.200973 11.689024 11.194541 5.074826 2.595166 29 C 12.165526 10.800684 10.209800 4.230154 3.509776 30 C 10.840119 9.427249 8.869308 2.846658 4.832414 31 C 14.558298 13.094835 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146064 33 H 2.151142 3.228109 2.128609 7.335676 14.520019 34 H 5.849451 4.196166 4.458600 4.073021 11.134475 35 H 7.388239 6.890941 6.573344 5.481283 10.802844 36 H 6.017295 4.873333 4.030271 2.576578 9.736079 37 H 10.051688 8.035446 8.076282 3.350257 7.729694 38 H 11.845978 9.956118 9.789087 4.091142 5.632942 39 H 13.942458 12.180184 11.882170 5.839039 3.491988 40 H 12.478344 11.273558 10.588469 4.862992 3.493080 41 H 10.061595 8.801468 8.150108 2.481056 5.648277 42 H 3.934258 3.308037 2.069268 4.967143 12.172044 43 H 4.155993 2.792320 2.085213 5.150359 12.513564 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644953 4.113918 2.695956 1.577706 0.000000 16 C 5.021617 5.027137 3.890896 2.589625 1.476315 17 C 5.725992 5.711822 4.984419 3.826515 2.448320 18 C 6.289920 5.844767 5.306066 4.376215 2.812313 19 C 5.789539 4.943455 4.520922 3.906186 2.442494 20 C 4.864305 3.896226 3.188051 2.689842 1.467197 21 C 5.469969 4.785522 2.599136 1.467058 1.586588 22 C 6.606102 6.171736 3.887825 2.619373 2.679696 23 C 8.505249 8.404519 6.089243 4.792491 4.887784 24 C 8.791400 8.375731 6.050998 4.834616 4.712712 25 C 10.188741 9.646701 7.336807 6.189786 5.937511 26 C 11.279649 10.865043 8.500528 7.333146 7.178853 27 C 12.569213 12.057793 9.711622 8.584612 8.344291 28 C 12.872227 12.166008 9.907439 8.852445 8.462437 29 C 11.937534 11.099081 8.936283 7.939743 7.447112 30 C 10.574421 9.795799 7.607486 6.570256 6.118068 31 C 14.267237 13.502444 11.269552 10.247527 9.816377 32 H 1.080243 3.137454 4.463135 4.870627 5.411460 33 H 3.151358 1.079550 2.875767 4.061982 4.424981 34 H 5.110597 5.455582 4.160107 2.758248 2.217531 35 H 7.341227 6.891675 6.352958 5.386901 3.813213 36 H 5.941800 4.880691 2.756761 2.175212 2.211894 37 H 9.280215 9.329026 7.030972 5.733316 5.866128 38 H 11.216720 10.978602 8.584638 7.387069 7.378410 39 H 13.423548 12.993926 10.616246 9.476020 9.294187 40 H 12.358488 11.378613 9.331399 8.420109 7.825735 41 H 9.895276 8.989961 6.913641 5.949695 5.388371 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904381 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741733 4.075267 3.659969 2.644533 22 C 3.097982 4.146973 4.666207 4.600614 3.857443 23 C 4.748956 5.608743 6.341461 6.640802 6.123945 24 C 4.808879 5.543893 5.971886 6.149627 5.719508 25 C 6.040133 6.588670 6.824457 7.025621 6.758671 26 C 7.157954 7.707488 8.052528 8.349303 8.087573 27 C 8.343440 8.780435 8.991015 9.289916 9.131291 28 C 8.570331 8.887689 8.871317 9.091636 9.042248 29 C 7.671793 7.947229 7.782081 7.900435 7.883270 30 C 6.365391 6.746685 6.682038 6.777393 6.653799 31 C 9.925127 10.165414 10.063487 10.287670 10.313644 32 H 5.546277 6.172338 6.862291 6.520830 5.704333 33 H 5.512600 6.112432 6.000163 4.918104 3.920402 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395633 4.394354 3.716512 2.708997 37 H 5.579947 6.385118 7.204784 7.609451 7.135617 38 H 7.262229 7.902773 8.427168 8.776929 8.434032 39 H 9.229289 9.676613 9.957997 10.307150 10.139908 40 H 8.128722 8.299253 7.947136 7.990308 8.070978 41 H 5.772482 6.113093 5.893550 5.864634 5.762589 42 H 4.309331 5.251269 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508333 1.400622 27 C 7.279695 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522037 4.950443 3.765442 2.422072 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727395 6.620125 5.705395 4.229605 32 H 6.295023 7.319068 9.048439 9.453521 10.878667 33 H 5.002712 6.455976 8.792338 8.602986 9.779285 34 H 2.953049 3.062211 4.298926 4.661974 5.985767 35 H 4.925155 5.327582 6.757413 6.302702 6.966281 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288231 4.840288 2.737375 2.738098 2.162765 39 H 8.220332 6.865089 5.070634 4.653124 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485144 3.744677 4.035373 2.679222 2.147706 42 H 2.758860 4.154236 6.485833 6.219349 7.373291 43 H 3.083159 4.120395 6.095785 6.160556 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227527 13.597635 12.712134 11.339861 33 H 11.050673 12.175305 12.169560 11.034273 9.786149 34 H 6.959062 8.217559 8.618690 7.865164 6.540077 35 H 8.148005 8.965707 8.753422 7.673474 6.706400 36 H 6.255379 7.325717 7.328327 6.259425 4.971727 37 H 2.922489 4.252456 5.282282 5.303571 4.304215 38 H 1.084256 2.131088 3.384608 3.872590 3.402102 39 H 2.146642 1.083918 2.157562 3.407930 3.872091 40 H 3.872535 3.408095 2.156983 1.084045 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613649 9.736376 9.784374 8.718128 7.449947 43 H 8.519378 9.748357 10.033678 9.152486 7.834401 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.005005 5.503857 6.081071 0.000000 35 H 9.855122 7.875595 6.994334 4.191257 0.000000 36 H 8.646486 6.864666 4.863680 3.962585 5.180596 37 H 6.621884 9.745298 9.770694 5.004183 7.561212 38 H 4.582915 11.781658 11.257180 6.903971 8.592386 39 H 2.675719 14.045219 13.147587 9.022985 9.920008 40 H 2.676319 13.173753 11.220471 8.446162 7.760262 41 H 4.595836 10.704780 8.914365 6.103024 5.948132 42 H 11.093301 5.195741 2.573333 4.785474 6.273275 43 H 11.398769 4.810916 3.530611 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591595 2.279634 0.000000 39 H 8.314394 4.705789 2.453751 0.000000 40 H 6.591334 6.321164 4.956600 4.303256 0.000000 41 H 4.195485 4.776364 4.296313 4.955366 2.475280 42 H 2.491686 7.491132 8.824438 10.690408 8.998505 43 H 3.228097 6.971493 8.519785 10.598549 9.611370 41 42 43 41 H 0.000000 42 H 6.658433 0.000000 43 H 7.237049 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259055 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196355638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854862218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000016 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2997 2906. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2492 1734. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001263 -0.000000238 -0.000000154 2 9 -0.000000382 -0.000001703 -0.000000049 3 9 -0.000001101 0.000001198 0.000000203 4 8 0.000001083 0.000000751 -0.000000170 5 1 0.000001251 0.000000757 -0.000000092 6 7 -0.000000064 0.000002119 -0.000000011 7 7 0.000001067 0.000001291 -0.000000059 8 7 0.000000302 0.000001858 -0.000000077 9 7 0.000000091 -0.000000198 -0.000000180 10 7 -0.000000913 -0.000001996 -0.000000013 11 6 0.000000603 0.000001530 -0.000000081 12 6 -0.000000419 0.000002167 0.000000044 13 6 0.000000264 0.000001709 -0.000000149 14 6 0.000000249 0.000000698 0.000000006 15 6 -0.000000494 0.000000397 -0.000000233 16 6 0.000000136 -0.000000484 0.000000152 17 6 -0.000000271 -0.000000930 0.000000216 18 6 -0.000001556 -0.000001173 0.000000108 19 6 -0.000001476 0.000000470 0.000000016 20 6 -0.000000972 -0.000000099 0.000000283 21 6 0.000000130 0.000000480 0.000000042 22 6 0.000000392 0.000000184 0.000000082 23 6 0.000001189 -0.000000830 -0.000000140 24 6 0.000000566 -0.000000461 -0.000000049 25 6 0.000000139 -0.000000890 0.000000053 26 6 0.000000647 -0.000001259 -0.000000088 27 6 0.000000340 -0.000001689 -0.000000029 28 6 -0.000000344 -0.000001501 -0.000000129 29 6 -0.000000773 -0.000000943 -0.000000036 30 6 -0.000000537 -0.000000803 0.000000054 31 6 -0.000000792 -0.000001558 0.000000546 32 1 0.000001025 0.000001428 -0.000000111 33 1 -0.000000792 0.000002392 0.000000035 34 1 0.000000608 -0.000000466 -0.000000046 35 1 -0.000001615 -0.000001311 0.000000084 36 1 -0.000000417 0.000000864 -0.000000008 37 1 0.000001632 -0.000001063 -0.000000121 38 1 0.000001275 -0.000001252 -0.000000080 39 1 0.000000737 -0.000001780 -0.000000010 40 1 -0.000001460 -0.000001014 0.000000165 41 1 -0.000000933 -0.000000533 0.000000099 42 1 -0.000000335 0.000001856 -0.000000015 43 1 0.000000658 0.000002026 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000111 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 110 DE= 6.82D-12 DEPred=-1.42D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00049 0.00185 0.00398 0.00928 0.01065 Eigenvalues --- 0.01261 0.01488 0.01579 0.01594 0.01804 Eigenvalues --- 0.01865 0.01889 0.01984 0.02064 0.02082 Eigenvalues --- 0.02104 0.02149 0.02158 0.02179 0.02202 Eigenvalues --- 0.02211 0.02217 0.02236 0.02280 0.02371 Eigenvalues --- 0.02453 0.02518 0.02608 0.02640 0.02779 Eigenvalues --- 0.02910 0.03650 0.04869 0.05324 0.05672 Eigenvalues --- 0.05868 0.06206 0.06655 0.07270 0.07685 Eigenvalues --- 0.08331 0.08866 0.09434 0.10076 0.12634 Eigenvalues --- 0.13061 0.14454 0.15743 0.15899 0.15965 Eigenvalues --- 0.16001 0.16007 0.16020 0.16075 0.16126 Eigenvalues --- 0.16711 0.17689 0.18299 0.20113 0.21284 Eigenvalues --- 0.22001 0.22442 0.22886 0.22991 0.23912 Eigenvalues --- 0.24224 0.24318 0.24559 0.24889 0.25011 Eigenvalues --- 0.25045 0.25557 0.25979 0.27127 0.28233 Eigenvalues --- 0.28523 0.29824 0.30667 0.31114 0.31879 Eigenvalues --- 0.32401 0.33268 0.34421 0.34828 0.35007 Eigenvalues --- 0.35058 0.35234 0.35273 0.35375 0.35418 Eigenvalues --- 0.35436 0.35523 0.35700 0.35755 0.35789 Eigenvalues --- 0.35992 0.36057 0.36574 0.40557 0.41206 Eigenvalues --- 0.42293 0.42565 0.43861 0.45836 0.46638 Eigenvalues --- 0.46697 0.47845 0.48808 0.48911 0.50051 Eigenvalues --- 0.50767 0.51142 0.52440 0.53178 0.53746 Eigenvalues --- 0.55194 0.56747 0.57728 0.58499 0.63584 Eigenvalues --- 0.66243 0.68202 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.05629767D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22620 0.77380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06510 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 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-0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.026035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728598 5.240405 7.314386 2 9 0 -1.080629 8.017039 3.886935 3 9 0 3.943597 9.708309 4.068837 4 8 0 3.113810 5.632462 4.849655 5 1 0 3.281623 5.418357 3.910228 6 7 0 5.204488 7.488174 0.927172 7 7 0 4.348051 6.049852 2.433600 8 7 0 4.956679 7.084301 3.061667 9 7 0 2.067632 7.504431 8.474069 10 7 0 -0.542152 9.411706 15.373021 11 6 0 4.520779 6.341019 1.156801 12 6 0 5.456245 7.929079 2.149083 13 6 0 4.961088 7.153307 4.512960 14 6 0 3.563058 6.915952 5.054277 15 6 0 2.450656 8.030457 4.956272 16 6 0 1.092898 7.559608 4.618193 17 6 0 0.153868 8.435503 4.211309 18 6 0 0.396582 9.854021 4.352535 19 6 0 1.686344 10.264957 4.332868 20 6 0 2.694054 9.394442 4.473606 21 6 0 3.120395 7.537277 6.307377 22 6 0 2.339098 6.871212 7.369668 23 6 0 1.068033 5.464931 8.880156 24 6 0 1.346592 6.719946 9.346406 25 6 0 0.942619 7.281768 10.650071 26 6 0 0.409568 6.470486 11.659735 27 6 0 0.023964 7.013123 12.874822 28 6 0 0.173808 8.386752 13.098871 29 6 0 0.711877 9.207151 12.101310 30 6 0 1.091868 8.653210 10.888950 31 6 0 -0.222050 8.953554 14.356584 32 1 0 4.140594 5.702626 0.372685 33 1 0 5.982609 8.833473 2.414489 34 1 0 0.856280 6.508204 4.715122 35 1 0 -0.442628 10.492084 4.624737 36 1 0 3.766568 8.309379 6.712133 37 1 0 0.510201 4.672856 9.357705 38 1 0 0.301846 5.402408 11.507373 39 1 0 -0.386460 6.377737 13.651169 40 1 0 0.828590 10.270473 12.277025 41 1 0 1.508915 9.282348 10.111898 42 1 0 5.361584 8.118943 4.807358 43 1 0 5.603861 6.362673 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229616 0.000000 3 F 5.949956 5.304369 0.000000 4 O 2.854368 4.919996 4.232109 0.000000 5 H 3.745911 5.077690 4.343622 0.978021 0.000000 6 N 7.611227 6.967251 4.048321 4.816687 4.108549 7 N 5.598108 5.954206 4.027640 2.744975 1.927818 8 N 5.648546 6.164427 2.987665 2.949729 2.510226 9 N 2.566247 5.587139 5.270900 4.211310 5.162763 10 N 9.354018 11.582971 12.165299 11.763926 12.726496 11 C 6.850071 6.452786 4.489068 4.014821 3.157241 12 C 6.914093 6.764510 3.023114 4.249064 3.759566 13 C 4.685742 6.135168 2.785779 2.416355 2.488763 14 C 3.358690 4.913136 2.985491 1.375151 1.905477 15 C 3.723770 3.689666 2.414871 2.490285 2.933902 16 C 3.612793 2.338418 3.611813 2.802062 3.142720 17 C 4.724142 1.343247 4.000298 4.126231 4.356223 18 C 5.642011 2.402798 3.561325 5.044999 5.309823 19 C 5.842718 3.592789 2.339821 4.874908 5.119870 20 C 5.124272 4.060746 1.350447 3.803958 4.058557 21 C 2.868238 4.872096 3.225229 2.398607 3.203458 22 C 1.742210 5.013669 4.638860 2.912927 3.868703 23 C 1.714175 6.005187 7.030215 4.523075 5.440803 24 C 2.542454 6.113892 6.597536 4.952418 5.915277 25 C 3.988950 7.097476 7.629326 6.409298 7.373515 26 C 4.704784 8.064052 8.977449 7.375120 8.331298 27 C 6.080029 9.110987 10.008642 8.709573 9.670551 28 C 6.765880 9.304304 9.874175 9.180375 10.144015 29 C 6.299479 8.491490 8.672704 8.434108 9.383623 30 C 4.982988 7.358850 7.467231 7.048847 7.997616 31 C 8.196649 10.546458 11.124747 10.608454 11.571503 32 H 7.363327 6.705791 5.453975 4.593743 3.651418 33 H 7.417259 7.261129 2.767629 4.940295 4.603865 34 H 3.020666 2.591157 4.493315 2.425173 2.778113 35 H 6.287175 2.660309 4.490245 6.026173 6.334294 36 H 3.732913 5.618054 2.995890 3.325778 4.055102 37 H 2.445763 6.606332 8.069456 5.293594 6.157236 38 H 4.432043 8.174266 9.334611 7.230856 8.160634 39 H 6.776564 9.925194 11.030104 9.501262 10.452807 40 H 7.123159 8.894757 8.797366 9.049817 9.978161 41 H 4.920532 6.859804 6.528989 6.602162 7.518885 42 H 5.269702 6.508431 2.254370 3.352143 3.524804 43 H 4.697702 6.961442 3.828023 2.595564 2.698118 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172868 6.618412 6.149569 0.000000 10 N 15.665452 14.235335 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400107 12 C 1.323194 2.200122 1.340159 7.188079 14.596284 13 C 3.609606 2.432522 1.452939 4.917902 12.382525 14 C 4.478250 2.869545 2.437420 3.778569 11.382355 15 C 4.910327 3.726497 3.280989 3.577472 10.925814 16 C 5.525750 4.200932 4.192552 3.977553 11.034943 17 C 6.098504 5.142252 5.120002 4.764506 11.225918 18 C 6.359741 5.811034 5.489278 5.029914 11.069236 19 C 5.629087 5.334698 4.735780 4.991535 11.295096 20 C 4.744821 4.252482 3.528426 4.468585 11.369722 21 C 5.769962 4.327323 3.756562 2.409137 9.955583 22 C 7.077913 5.392150 5.045395 1.301677 8.877464 23 C 9.189871 7.256634 7.183226 2.307307 7.767047 24 C 9.292848 7.566020 7.256956 1.377057 6.865349 25 C 10.617951 8.979141 8.586940 2.459719 5.389567 26 C 11.798934 10.040425 9.745756 3.737203 4.831670 27 C 13.031110 11.342166 10.983385 4.876944 3.509229 28 C 13.200963 11.689029 11.194539 5.074825 2.595166 29 C 12.165516 10.800690 10.209798 4.230154 3.509775 30 C 10.840109 9.427255 8.869307 2.846658 4.832414 31 C 14.558288 13.094840 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146067 33 H 2.151142 3.228110 2.128609 7.335659 14.520000 34 H 5.849429 4.196176 4.458595 4.073024 11.134484 35 H 7.388192 6.890944 6.573332 5.481317 10.802904 36 H 6.017288 4.873338 4.030271 2.576576 9.736076 37 H 10.051678 8.035449 8.076282 3.350257 7.729694 38 H 11.845969 9.956120 9.789085 4.091142 5.632942 39 H 13.942448 12.180187 11.882168 5.839039 3.491988 40 H 12.478334 11.273565 10.588467 4.862992 3.493080 41 H 10.061585 8.801476 8.150107 2.481056 5.648276 42 H 3.934259 3.308038 2.069268 4.967143 12.172040 43 H 4.155998 2.792310 2.085212 5.150360 12.513560 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612580 1.517844 0.000000 15 C 4.644953 4.113898 2.695957 1.577709 0.000000 16 C 5.021609 5.027108 3.890893 2.589624 1.476314 17 C 5.725975 5.711782 4.984414 3.826514 2.448319 18 C 6.289905 5.844724 5.306063 4.376216 2.812313 19 C 5.789534 4.943420 4.520923 3.906190 2.442497 20 C 4.864309 3.896203 3.188052 2.689843 1.467196 21 C 5.469967 4.785511 2.599137 1.467057 1.586589 22 C 6.606099 6.171726 3.887826 2.619373 2.679697 23 C 8.505245 8.404510 6.089244 4.792491 4.887785 24 C 8.791397 8.375721 6.050998 4.834616 4.712714 25 C 10.188739 9.646691 7.336806 6.189785 5.937513 26 C 11.279647 10.865033 8.500527 7.333145 7.178855 27 C 12.569211 12.057783 9.711620 8.584611 8.344293 28 C 12.872226 12.165996 9.907436 8.852444 8.462441 29 C 11.937534 11.099069 8.936281 7.939742 7.447115 30 C 10.574421 9.795787 7.607484 6.570256 6.118071 31 C 14.267236 13.502432 11.269549 10.247526 9.816381 32 H 1.080243 3.137454 4.463134 4.870628 5.411466 33 H 3.151358 1.079550 2.875768 4.061969 4.424950 34 H 5.110592 5.455559 4.160105 2.758248 2.217531 35 H 7.341208 6.891630 6.352958 5.386905 3.813216 36 H 5.941800 4.880683 2.756762 2.175211 2.211893 37 H 9.280212 9.329018 7.030974 5.733316 5.866129 38 H 11.216717 10.978593 8.584637 7.387068 7.378412 39 H 13.423546 12.993916 10.616244 9.476018 9.294189 40 H 12.358489 11.378600 9.331397 8.420108 7.825739 41 H 9.895276 8.989949 6.913640 5.949694 5.388375 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904377 3.175910 1.092806 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639051 3.741738 4.075276 3.659976 2.644531 22 C 3.097986 4.146983 4.666221 4.600624 3.857442 23 C 4.748960 5.608755 6.341476 6.640812 6.123944 24 C 4.808886 5.543911 5.971909 6.149642 5.719507 25 C 6.040143 6.588694 6.824486 7.025638 6.758672 26 C 7.157963 7.707511 8.052556 8.349320 8.087574 27 C 8.343452 8.780461 8.991047 9.289935 9.131292 28 C 8.570344 8.887718 8.871353 9.091657 9.042250 29 C 7.671806 7.947259 7.782119 7.900457 7.883272 30 C 6.365403 6.746713 6.682073 6.777414 6.653801 31 C 9.925141 10.165446 10.063525 10.287693 10.313646 32 H 5.546276 6.172328 6.862282 6.520832 5.704343 33 H 5.512560 6.112378 6.000103 4.918050 3.920362 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310182 2.180884 1.088803 2.160856 3.326625 36 H 3.477824 4.395638 4.394364 3.716519 2.708994 37 H 5.579950 6.385130 7.204798 7.609461 7.135616 38 H 7.262237 7.902792 8.427192 8.776944 8.434031 39 H 9.229300 9.676638 9.958028 10.307169 10.139909 40 H 8.128737 8.299286 7.947176 7.990332 8.070981 41 H 5.772495 6.113121 5.893586 5.864655 5.762591 42 H 4.309330 5.251266 5.279073 4.282278 2.975568 43 H 4.676042 5.872331 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422072 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319068 9.048437 9.453521 10.878667 33 H 5.002696 6.455961 8.792325 8.602971 9.779269 34 H 2.953047 3.062211 4.298926 4.661977 5.985772 35 H 4.925170 5.327604 6.757438 6.302737 6.966326 36 H 1.085130 2.130341 4.480324 3.914330 4.953588 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653124 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485144 3.744677 4.035373 2.679222 2.147707 42 H 2.758862 4.154237 6.485834 6.219349 7.373290 43 H 3.083161 4.120397 6.095788 6.160557 7.452827 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227527 13.597637 12.712138 11.339864 33 H 11.050659 12.175289 12.169541 11.034253 9.786129 34 H 6.959067 8.217566 8.618698 7.865172 6.540084 35 H 8.148048 8.965756 8.753478 7.673531 6.706452 36 H 6.255377 7.325715 7.328324 6.259422 4.971725 37 H 2.922489 4.252457 5.282283 5.303572 4.304215 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613649 9.736375 9.784371 8.718125 7.449945 43 H 8.519378 9.748355 10.033675 9.152483 7.834398 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458300 4.167036 0.000000 34 H 10.005014 5.503857 6.081039 0.000000 35 H 9.855180 7.875581 6.994273 4.191257 0.000000 36 H 8.646483 6.864667 4.863666 3.962583 5.180614 37 H 6.621885 9.745295 9.770682 5.004183 7.561236 38 H 4.582915 11.781656 11.257167 6.903974 8.592423 39 H 2.675720 14.045218 13.147572 9.022991 9.920055 40 H 2.676319 13.173759 11.220449 8.446171 7.760324 41 H 4.595836 10.704785 8.914343 6.103032 5.948186 42 H 11.093298 5.195742 2.573334 4.785473 6.273279 43 H 11.398765 4.810909 3.530626 4.753721 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591595 2.279634 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591330 6.321165 4.956600 4.303257 0.000000 41 H 4.195482 4.776365 4.296313 4.955367 2.475280 42 H 2.491688 7.491134 8.824439 10.690407 8.998502 43 H 3.228099 6.971497 8.519785 10.598548 9.611366 41 42 43 41 H 0.000000 42 H 6.658431 0.000000 43 H 7.237047 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195202923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853709515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000011 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3451 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001286 -0.000000295 -0.000000110 2 9 -0.000000228 -0.000001655 0.000000054 3 9 -0.000001118 0.000001137 0.000000020 4 8 0.000001110 0.000000694 -0.000000113 5 1 0.000001208 0.000000794 -0.000000111 6 7 0.000000120 0.000001944 0.000000049 7 7 0.000000685 0.000001466 -0.000000171 8 7 0.000000229 0.000001848 -0.000000089 9 7 0.000000018 -0.000000124 -0.000000012 10 7 -0.000000941 -0.000001970 0.000000077 11 6 0.000000587 0.000001570 -0.000000072 12 6 -0.000000158 0.000002118 -0.000000012 13 6 0.000000178 0.000001698 0.000000038 14 6 0.000000176 0.000000735 -0.000000137 15 6 -0.000000024 0.000000267 0.000000126 16 6 -0.000000071 -0.000000488 -0.000000016 17 6 -0.000000551 -0.000001041 0.000000031 18 6 -0.000001142 -0.000000671 0.000000141 19 6 -0.000001715 -0.000000304 0.000000127 20 6 -0.000001121 0.000000584 0.000000110 21 6 0.000000069 0.000000571 -0.000000024 22 6 0.000000416 0.000000094 -0.000000031 23 6 0.000001258 -0.000000699 -0.000000107 24 6 0.000000477 -0.000000602 -0.000000027 25 6 0.000000197 -0.000000866 0.000000001 26 6 0.000000684 -0.000001214 -0.000000095 27 6 0.000000365 -0.000001474 0.000000006 28 6 -0.000000387 -0.000001478 0.000000010 29 6 -0.000000858 -0.000001064 0.000000107 30 6 -0.000000561 -0.000000865 0.000000048 31 6 -0.000000718 -0.000001675 0.000000197 32 1 0.000000990 0.000001450 -0.000000123 33 1 -0.000000714 0.000002351 0.000000040 34 1 0.000000583 -0.000000637 -0.000000067 35 1 -0.000001613 -0.000001357 0.000000236 36 1 -0.000000380 0.000000896 0.000000041 37 1 0.000001642 -0.000001049 -0.000000136 38 1 0.000001277 -0.000001288 -0.000000094 39 1 0.000000738 -0.000001779 -0.000000029 40 1 -0.000001470 -0.000001018 0.000000150 41 1 -0.000000924 -0.000000523 0.000000080 42 1 -0.000000314 0.000001903 -0.000000015 43 1 0.000000713 0.000002015 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000882 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 0.000000046 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 111 DE= -1.64D-11 DEPred=-5.03D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00103 0.00193 0.00237 0.00886 0.01049 Eigenvalues --- 0.01205 0.01514 0.01580 0.01585 0.01804 Eigenvalues --- 0.01867 0.01888 0.01981 0.02062 0.02092 Eigenvalues --- 0.02105 0.02150 0.02160 0.02178 0.02199 Eigenvalues --- 0.02203 0.02213 0.02238 0.02279 0.02365 Eigenvalues --- 0.02455 0.02515 0.02596 0.02632 0.02725 Eigenvalues --- 0.02917 0.03641 0.04761 0.05275 0.05653 Eigenvalues --- 0.05852 0.06199 0.06584 0.07197 0.07672 Eigenvalues --- 0.08318 0.08772 0.09430 0.09986 0.12476 Eigenvalues --- 0.13051 0.14386 0.15733 0.15898 0.15965 Eigenvalues --- 0.16000 0.16006 0.16020 0.16072 0.16115 Eigenvalues --- 0.16664 0.17654 0.18355 0.20051 0.21287 Eigenvalues --- 0.21996 0.22353 0.22887 0.22988 0.23916 Eigenvalues --- 0.24193 0.24310 0.24512 0.24890 0.25009 Eigenvalues --- 0.25028 0.25581 0.25976 0.26878 0.28196 Eigenvalues --- 0.28589 0.29682 0.30670 0.30944 0.31947 Eigenvalues --- 0.32404 0.33256 0.34387 0.34800 0.35007 Eigenvalues --- 0.35025 0.35234 0.35272 0.35377 0.35419 Eigenvalues --- 0.35435 0.35521 0.35710 0.35759 0.35777 Eigenvalues --- 0.35992 0.36057 0.36571 0.40486 0.40947 Eigenvalues --- 0.42279 0.42564 0.43732 0.45828 0.46512 Eigenvalues --- 0.46651 0.47809 0.48526 0.48895 0.50066 Eigenvalues --- 0.50628 0.51103 0.52364 0.53066 0.53742 Eigenvalues --- 0.55005 0.56776 0.57724 0.58462 0.63575 Eigenvalues --- 0.66162 0.67918 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.53502744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63040 0.36960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.681242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728610 5.240397 7.314391 2 9 0 -1.080626 8.017067 3.886953 3 9 0 3.943612 9.708305 4.068845 4 8 0 3.113801 5.632461 4.849648 5 1 0 3.281614 5.418357 3.910221 6 7 0 5.204481 7.488171 0.927167 7 7 0 4.348042 6.049848 2.433593 8 7 0 4.956674 7.084293 3.061661 9 7 0 2.067634 7.504428 8.474067 10 7 0 -0.542174 9.411711 15.373009 11 6 0 4.520768 6.341018 1.156795 12 6 0 5.456241 7.929072 2.149078 13 6 0 4.961087 7.153296 4.512955 14 6 0 3.563057 6.915946 5.054274 15 6 0 2.450663 8.030460 4.956279 16 6 0 1.092900 7.559620 4.618204 17 6 0 0.153875 8.435523 4.211325 18 6 0 0.396598 9.854039 4.352552 19 6 0 1.686363 10.264966 4.332882 20 6 0 2.694068 9.394445 4.473616 21 6 0 3.120404 7.537270 6.307379 22 6 0 2.339104 6.871206 7.369669 23 6 0 1.068042 5.464925 8.880160 24 6 0 1.346596 6.719942 9.346405 25 6 0 0.942617 7.281766 10.650068 26 6 0 0.409599 6.470479 11.659745 27 6 0 0.023991 7.013118 12.874830 28 6 0 0.173796 8.386754 13.098863 29 6 0 0.711832 9.207158 12.101289 30 6 0 1.091829 8.653215 10.888931 31 6 0 -0.222068 8.953557 14.356573 32 1 0 4.140579 5.702628 0.372677 33 1 0 5.982609 8.833464 2.414486 34 1 0 0.856276 6.508218 4.715132 35 1 0 -0.442607 10.492107 4.624758 36 1 0 3.766585 8.309365 6.712135 37 1 0 0.510210 4.672850 9.357710 38 1 0 0.301910 5.402396 11.507396 39 1 0 -0.386407 6.377728 13.651188 40 1 0 0.828515 10.270486 12.276991 41 1 0 1.508851 9.282357 10.111869 42 1 0 5.361590 8.118928 4.807355 43 1 0 5.603858 6.362656 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949959 5.304370 0.000000 4 O 2.854369 4.919994 4.232109 0.000000 5 H 3.745913 5.077693 4.343623 0.978021 0.000000 6 N 7.611228 6.967254 4.048323 4.816686 4.108546 7 N 5.598109 5.954212 4.027644 2.744975 1.927817 8 N 5.648545 6.164427 2.987666 2.949728 2.510224 9 N 2.566247 5.587124 5.270897 4.211311 5.162764 10 N 9.354017 11.582937 12.165293 11.763928 12.726497 11 C 6.850073 6.452792 4.489072 4.014820 3.157239 12 C 6.914092 6.764509 3.023114 4.249062 3.759564 13 C 4.685738 6.135167 2.785779 2.416354 2.488761 14 C 3.358689 4.913135 2.985492 1.375150 1.905477 15 C 3.723776 3.689666 2.414870 2.490286 2.933905 16 C 3.612803 2.338418 3.611814 2.802062 3.142724 17 C 4.724155 1.343247 4.000298 4.126230 4.356226 18 C 5.642024 2.402798 3.561325 5.044999 5.309825 19 C 5.842729 3.592789 2.339821 4.874909 5.119872 20 C 5.124278 4.060746 1.350447 3.803959 4.058559 21 C 2.868238 4.872096 3.225229 2.398608 3.203459 22 C 1.742210 5.013667 4.638860 2.912928 3.868705 23 C 1.714175 6.005190 7.030215 4.523076 5.440805 24 C 2.542454 6.113882 6.597534 4.952419 5.915279 25 C 3.988950 7.097457 7.629322 6.409299 7.373516 26 C 4.704784 8.064056 8.977446 7.375120 8.331300 27 C 6.080029 9.110983 10.008638 8.709574 9.670553 28 C 6.765880 9.304274 9.874170 9.180376 10.144016 29 C 6.299478 8.491438 8.672699 8.434109 9.383623 30 C 4.982987 7.358800 7.467226 7.048849 7.997617 31 C 8.196648 10.546425 11.124742 10.608456 11.571504 32 H 7.363331 6.705800 5.453980 4.593742 3.651417 33 H 7.417257 7.261126 2.767626 4.940293 4.603863 34 H 3.020676 2.591157 4.493316 2.425173 2.778118 35 H 6.287190 2.660309 4.490245 6.026174 6.334297 36 H 3.732910 5.618055 2.995890 3.325778 4.055102 37 H 2.445763 6.606339 8.069458 5.293595 6.157239 38 H 4.432044 8.174292 9.334607 7.230855 8.160635 39 H 6.776564 9.925203 11.030100 9.501262 10.452809 40 H 7.123157 8.894687 8.797360 9.049819 9.978161 41 H 4.920531 6.859732 6.528984 6.602164 7.518884 42 H 5.269698 6.508430 2.254369 3.352143 3.524803 43 H 4.697695 6.961442 3.828022 2.595565 2.698116 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172868 6.618413 6.149570 0.000000 10 N 15.665452 14.235336 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400106 12 C 1.323194 2.200122 1.340159 7.188079 14.596285 13 C 3.609605 2.432522 1.452939 4.917904 12.382532 14 C 4.478250 2.869546 2.437420 3.778569 11.382357 15 C 4.910329 3.726502 3.280991 3.577465 10.925804 16 C 5.525753 4.200938 4.192554 3.977541 11.034923 17 C 6.098507 5.142257 5.120003 4.764492 11.225890 18 C 6.359743 5.811039 5.489279 5.029902 11.069210 19 C 5.629089 5.334703 4.735781 4.991528 11.295079 20 C 4.744823 4.252487 3.528428 4.468579 11.369711 21 C 5.769962 4.327324 3.756562 2.409137 9.955584 22 C 7.077913 5.392152 5.045395 1.301677 8.877464 23 C 9.189871 7.256635 7.183226 2.307307 7.767046 24 C 9.292848 7.566021 7.256957 1.377057 6.865349 25 C 10.617951 8.979143 8.586942 2.459719 5.389567 26 C 11.798932 10.040425 9.745753 3.737201 4.831671 27 C 13.031109 11.342166 10.983383 4.876943 3.509229 28 C 13.200963 11.689030 11.194541 5.074826 2.595166 29 C 12.165516 10.800693 10.209804 4.230156 3.509776 30 C 10.840110 9.427258 8.869312 2.846660 4.832414 31 C 14.558287 13.094842 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146065 33 H 2.151143 3.228110 2.128609 7.335659 14.520002 34 H 5.849433 4.196183 4.458597 4.073011 11.134463 35 H 7.388193 6.890949 6.573332 5.481306 10.802873 36 H 6.017288 4.873339 4.030270 2.576580 9.736082 37 H 10.051679 8.035450 8.076281 3.350257 7.729692 38 H 11.845966 9.956118 9.789078 4.091137 5.632943 39 H 13.942447 12.180187 11.882164 5.839037 3.491988 40 H 12.478335 11.273568 10.588476 4.862995 3.493080 41 H 10.061586 8.801479 8.150116 2.481061 5.648277 42 H 3.934258 3.308038 2.069268 4.967146 12.172048 43 H 4.155997 2.792309 2.085212 5.150365 12.513572 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612580 1.517844 0.000000 15 C 4.644958 4.113898 2.695957 1.577709 0.000000 16 C 5.021616 5.027109 3.890893 2.589624 1.476314 17 C 5.725981 5.711781 4.984414 3.826513 2.448319 18 C 6.289910 5.844723 5.306063 4.376216 2.812313 19 C 5.789539 4.943418 4.520923 3.906190 2.442497 20 C 4.864314 3.896202 3.188052 2.689844 1.467196 21 C 5.469969 4.785511 2.599136 1.467057 1.586589 22 C 6.606101 6.171725 3.887826 2.619373 2.679696 23 C 8.505247 8.404509 6.089243 4.792490 4.887786 24 C 8.791398 8.375721 6.050999 4.834616 4.712710 25 C 10.188740 9.646691 7.336809 6.189785 5.937506 26 C 11.279647 10.865030 8.500523 7.333143 7.178854 27 C 12.569211 12.057780 9.711618 8.584610 8.344290 28 C 12.872226 12.165997 9.907442 8.852444 8.462432 29 C 11.937533 11.099073 8.936293 7.939745 7.447101 30 C 10.574420 9.795791 7.607496 6.570258 6.118057 31 C 14.267236 13.502433 11.269555 10.247527 9.816371 32 H 1.080243 3.137455 4.463134 4.870629 5.411472 33 H 3.151358 1.079550 2.875768 4.061968 4.424948 34 H 5.110599 5.455560 4.160105 2.758247 2.217530 35 H 7.341212 6.891629 6.352958 5.386906 3.813216 36 H 5.941801 4.880682 2.756760 2.175211 2.211893 37 H 9.280213 9.329018 7.030972 5.733316 5.866131 38 H 11.216716 10.978586 8.584626 7.387063 7.378415 39 H 13.423546 12.993912 10.616238 9.476016 9.294189 40 H 12.358488 11.378607 9.331414 8.420113 7.825721 41 H 9.895275 8.989956 6.913659 5.949699 5.388354 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904376 3.175910 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339061 0.000000 21 C 2.639050 3.741738 4.075278 3.659978 2.644532 22 C 3.097983 4.146981 4.666220 4.600625 3.857442 23 C 4.748961 5.608759 6.341481 6.640817 6.123946 24 C 4.808878 5.543902 5.971903 6.149638 5.719504 25 C 6.040130 6.588678 6.824473 7.025630 6.758665 26 C 7.157962 7.707513 8.052559 8.349322 8.087572 27 C 8.343447 8.780457 8.991045 9.289934 9.131289 28 C 8.570325 8.887695 8.871331 9.091642 9.042240 29 C 7.671776 7.947217 7.782078 7.900431 7.883256 30 C 6.365373 6.746672 6.682034 6.777388 6.653786 31 C 9.925122 10.165420 10.063501 10.287676 10.313636 32 H 5.546284 6.172337 6.862289 6.520839 5.704350 33 H 5.512558 6.112375 6.000099 4.918045 3.920359 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395639 4.394367 3.716523 2.708996 37 H 5.579954 6.385136 7.204806 7.609467 7.135619 38 H 7.262248 7.902812 8.427211 8.776956 8.434035 39 H 9.229302 9.676644 9.958035 10.307173 10.139909 40 H 8.128697 8.299229 7.947120 7.990294 8.070961 41 H 5.772451 6.113061 5.893526 5.864615 5.762569 42 H 4.309329 5.251265 5.279072 4.282277 2.975567 43 H 4.676042 5.872331 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451736 6.309446 5.209051 4.270206 2.794401 29 C 6.493006 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295026 7.319070 9.048439 9.453522 10.878667 33 H 5.002694 6.455960 8.792324 8.602970 9.779268 34 H 2.953045 3.062205 4.298925 4.661966 5.985758 35 H 4.925172 5.327605 6.757445 6.302731 6.966311 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070636 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758861 4.154237 6.485833 6.219351 7.373294 43 H 3.083159 4.120397 6.095785 6.160559 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227528 13.597636 12.712134 11.339861 33 H 11.050654 12.175286 12.169542 11.034259 9.786135 34 H 6.959065 8.217560 8.618678 7.865141 6.540053 35 H 8.148054 8.965755 8.753452 7.673482 6.706406 36 H 6.255373 7.325713 7.328329 6.259434 4.971738 37 H 2.922492 4.252458 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736372 9.784378 8.718140 7.449960 43 H 8.519372 9.748354 10.033685 9.152503 7.834418 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458302 4.167036 0.000000 34 H 10.004994 5.503866 6.081038 0.000000 35 H 9.855151 7.875589 6.994268 4.191257 0.000000 36 H 8.646489 6.864669 4.863664 3.962581 5.180618 37 H 6.621883 9.745298 9.770681 5.004184 7.561246 38 H 4.582916 11.781659 11.257157 6.903985 8.592448 39 H 2.675719 14.045221 13.147565 9.022992 9.920066 40 H 2.676320 13.173754 11.220460 8.446132 7.760254 41 H 4.595836 10.704780 8.914354 6.102988 5.948114 42 H 11.093305 5.195742 2.573334 4.785472 6.273278 43 H 11.398776 4.810908 3.530627 4.753721 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279644 0.000000 39 H 8.314386 4.705793 2.453752 0.000000 40 H 6.591348 6.321159 4.956601 4.303257 0.000000 41 H 4.195505 4.776358 4.296313 4.955367 2.475280 42 H 2.491686 7.491133 8.824425 10.690400 8.998525 43 H 3.228096 6.971494 8.519768 10.598539 9.611395 41 42 43 41 H 0.000000 42 H 6.658456 0.000000 43 H 7.237077 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196619322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855125873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000016 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1766 1273. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 -0.000000196 -0.000000173 2 9 -0.000000433 -0.000001693 0.000000024 3 9 -0.000001265 0.000001199 0.000000076 4 8 0.000001083 0.000000621 -0.000000050 5 1 0.000001173 0.000000761 -0.000000167 6 7 0.000000012 0.000001952 -0.000000097 7 7 0.000000765 0.000001547 -0.000000040 8 7 0.000000200 0.000001766 -0.000000013 9 7 0.000000159 -0.000000213 -0.000000121 10 7 -0.000000964 -0.000001923 0.000000214 11 6 0.000000718 0.000001678 -0.000000152 12 6 -0.000000183 0.000001957 0.000000031 13 6 0.000000223 0.000001671 -0.000000024 14 6 0.000000326 0.000001020 -0.000000050 15 6 -0.000000418 0.000000112 0.000000031 16 6 0.000000012 -0.000000394 -0.000000022 17 6 -0.000000132 -0.000001050 0.000000123 18 6 -0.000001457 -0.000000903 0.000000128 19 6 -0.000001583 0.000000070 0.000000120 20 6 -0.000000790 0.000000211 0.000000123 21 6 -0.000000104 0.000000544 0.000000043 22 6 0.000000465 0.000000139 0.000000030 23 6 0.000001186 -0.000000787 -0.000000098 24 6 0.000000522 -0.000000510 -0.000000079 25 6 0.000000207 -0.000000873 0.000000017 26 6 0.000000584 -0.000001236 0.000000018 27 6 0.000000339 -0.000001248 0.000000002 28 6 -0.000000429 -0.000001370 0.000000187 29 6 -0.000000891 -0.000001238 0.000000338 30 6 -0.000000515 -0.000000747 0.000000104 31 6 -0.000000574 -0.000001887 -0.000000324 32 1 0.000000998 0.000001450 -0.000000118 33 1 -0.000000740 0.000002376 0.000000028 34 1 0.000000591 -0.000000545 -0.000000057 35 1 -0.000001607 -0.000001326 0.000000186 36 1 -0.000000421 0.000000903 0.000000013 37 1 0.000001616 -0.000001078 -0.000000126 38 1 0.000001181 -0.000001297 -0.000000152 39 1 0.000000675 -0.000001766 -0.000000099 40 1 -0.000001378 -0.000001070 0.000000151 41 1 -0.000000847 -0.000000543 0.000000087 42 1 -0.000000323 0.000001891 0.000000003 43 1 0.000000693 0.000002025 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000098 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 112 DE= 3.23D-11 DEPred=-8.68D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00007 0.00174 0.00296 0.00967 0.01074 Eigenvalues --- 0.01251 0.01487 0.01579 0.01653 0.01803 Eigenvalues --- 0.01866 0.01891 0.02013 0.02077 0.02087 Eigenvalues --- 0.02105 0.02150 0.02159 0.02185 0.02202 Eigenvalues --- 0.02212 0.02230 0.02238 0.02282 0.02391 Eigenvalues --- 0.02453 0.02519 0.02613 0.02619 0.02866 Eigenvalues --- 0.02941 0.03671 0.05117 0.05312 0.05766 Eigenvalues --- 0.06156 0.06346 0.06905 0.07508 0.07757 Eigenvalues --- 0.08370 0.09104 0.09911 0.10627 0.12542 Eigenvalues --- 0.13125 0.14816 0.15792 0.15906 0.15967 Eigenvalues --- 0.16001 0.16009 0.16028 0.16082 0.16170 Eigenvalues --- 0.16887 0.17731 0.18356 0.20270 0.21370 Eigenvalues --- 0.22020 0.22450 0.22898 0.22983 0.23924 Eigenvalues --- 0.24225 0.24315 0.24624 0.24938 0.25015 Eigenvalues --- 0.25090 0.25642 0.26005 0.27578 0.28389 Eigenvalues --- 0.28958 0.30096 0.30758 0.31695 0.32215 Eigenvalues --- 0.33134 0.33435 0.34483 0.34929 0.35026 Eigenvalues --- 0.35123 0.35236 0.35296 0.35375 0.35426 Eigenvalues --- 0.35462 0.35550 0.35730 0.35786 0.35908 Eigenvalues --- 0.35996 0.36064 0.36892 0.40467 0.41254 Eigenvalues --- 0.42443 0.42621 0.44455 0.45833 0.46641 Eigenvalues --- 0.46759 0.47853 0.48948 0.49103 0.50200 Eigenvalues --- 0.51062 0.51169 0.52686 0.53494 0.53879 Eigenvalues --- 0.56538 0.56955 0.58148 0.59425 0.63595 Eigenvalues --- 0.66632 0.73051 1.28626 Eigenvalue 1 is 6.72D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.41779 -0.41520 -0.39802 -0.39542 -0.23141 D76 D77 D78 D79 D80 1 -0.22511 -0.20526 -0.19896 -0.18833 -0.18203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.37936477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20357 0.79643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 -0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000028 0.000004 NO Predicted change in Energy=-5.363079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728608 5.240401 7.314388 2 9 0 -1.080646 8.017042 3.886975 3 9 0 3.943577 9.708302 4.068791 4 8 0 3.113810 5.632461 4.849651 5 1 0 3.281610 5.418362 3.910220 6 7 0 5.204533 7.488160 0.927170 7 7 0 4.348028 6.049872 2.433591 8 7 0 4.956681 7.084302 3.061662 9 7 0 2.067631 7.504432 8.474065 10 7 0 -0.542162 9.411712 15.373012 11 6 0 4.520782 6.341029 1.156793 12 6 0 5.456289 7.929060 2.149082 13 6 0 4.961085 7.153310 4.512956 14 6 0 3.563055 6.915953 5.054270 15 6 0 2.450654 8.030454 4.956269 16 6 0 1.092891 7.559605 4.618199 17 6 0 0.153854 8.435503 4.211337 18 6 0 0.396570 9.854022 4.352575 19 6 0 1.686332 10.264951 4.332887 20 6 0 2.694047 9.394439 4.473598 21 6 0 3.120395 7.537278 6.307373 22 6 0 2.339100 6.871211 7.369665 23 6 0 1.068042 5.464928 8.880157 24 6 0 1.346595 6.719945 9.346404 25 6 0 0.942619 7.281769 10.650067 26 6 0 0.409568 6.470488 11.659732 27 6 0 0.023962 7.013126 12.874818 28 6 0 0.173803 8.386756 13.098865 29 6 0 0.711871 9.207154 12.101302 30 6 0 1.091864 8.653212 10.888944 31 6 0 -0.222059 8.953560 14.356575 32 1 0 4.140586 5.702646 0.372673 33 1 0 5.982680 8.833437 2.414493 34 1 0 0.856277 6.508200 4.715120 35 1 0 -0.442633 10.492081 4.624805 36 1 0 3.766569 8.309380 6.712128 37 1 0 0.510213 4.672851 9.357708 38 1 0 0.301849 5.402409 11.507372 39 1 0 -0.386461 6.377740 13.651166 40 1 0 0.828581 10.270477 12.277015 41 1 0 1.508911 9.282349 10.111891 42 1 0 5.361578 8.118948 4.807353 43 1 0 5.603860 6.362679 4.907883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229609 0.000000 3 F 5.949968 5.304361 0.000000 4 O 2.854368 4.920004 4.232108 0.000000 5 H 3.745910 5.077692 4.343608 0.978021 0.000000 6 N 7.611243 6.967326 4.048311 4.816701 4.108562 7 N 5.598105 5.954207 4.027601 2.744973 1.927819 8 N 5.648548 6.164452 2.987652 2.949733 2.510233 9 N 2.566247 5.587112 5.270925 4.211311 5.162762 10 N 9.354018 11.582924 12.165329 11.763927 12.726495 11 C 6.850079 6.452822 4.489034 4.014828 3.157249 12 C 6.914107 6.764580 3.023125 4.249076 3.759580 13 C 4.685739 6.135177 2.785783 2.416355 2.488769 14 C 3.358690 4.913139 2.985495 1.375151 1.905476 15 C 3.723771 3.689668 2.414873 2.490284 2.933893 16 C 3.612794 2.338419 3.611809 2.802065 3.142713 17 C 4.724135 1.343247 4.000292 4.126237 4.356222 18 C 5.641999 2.402800 3.561324 5.045003 5.309822 19 C 5.842708 3.592785 2.339821 4.874906 5.119862 20 C 5.124275 4.060746 1.350446 3.803958 4.058548 21 C 2.868238 4.872089 3.225248 2.398609 3.203457 22 C 1.742210 5.013654 4.638879 2.912928 3.868702 23 C 1.714175 6.005166 7.030233 4.523075 5.440802 24 C 2.542454 6.113864 6.597559 4.952418 5.915276 25 C 3.988950 7.097440 7.629352 6.409299 7.373514 26 C 4.704785 8.064014 8.977474 7.375121 8.331298 27 C 6.080029 9.110946 10.008669 8.709574 9.670550 28 C 6.765881 9.304260 9.874204 9.180376 10.144013 29 C 6.299479 8.491447 8.672734 8.434108 9.383620 30 C 4.982988 7.358810 7.467260 7.048848 7.997614 31 C 8.196649 10.546411 11.124777 10.608455 11.571502 32 H 7.363335 6.705818 5.453932 4.593749 3.651424 33 H 7.417277 7.261218 2.767676 4.940310 4.603881 34 H 3.020673 2.591158 4.493309 2.425175 2.778102 35 H 6.287152 2.660315 4.490246 6.026172 6.334291 36 H 3.732911 5.618047 2.995922 3.325779 4.055102 37 H 2.445763 6.606312 8.069473 5.293594 6.157235 38 H 4.432044 8.174232 9.334634 7.230857 8.160634 39 H 6.776564 9.925152 11.030131 9.501263 10.452807 40 H 7.123159 8.894712 8.797397 9.049818 9.978158 41 H 4.920532 6.859766 6.529019 6.602162 7.518881 42 H 5.269698 6.508435 2.254383 3.352144 3.524808 43 H 4.697696 6.961451 3.828030 2.595565 2.698131 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618405 6.149570 0.000000 10 N 15.665469 14.235327 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400110 12 C 1.323194 2.200122 1.340159 7.188095 14.596301 13 C 3.609606 2.432524 1.452940 4.917900 12.382525 14 C 4.478262 2.869537 2.437421 3.778570 11.382357 15 C 4.910353 3.726478 3.280992 3.577471 10.925812 16 C 5.525794 4.200919 4.192564 3.977545 11.034931 17 C 6.098571 5.142247 5.120023 4.764482 11.225881 18 C 6.359812 5.811030 5.489300 5.029881 11.069186 19 C 5.629140 5.334683 4.735792 4.991514 11.295068 20 C 4.744849 4.252460 3.528429 4.468586 11.369722 21 C 5.769977 4.327315 3.756564 2.409137 9.955583 22 C 7.077929 5.392144 5.045397 1.301677 8.877464 23 C 9.189888 7.256631 7.183228 2.307307 7.767047 24 C 9.292865 7.566014 7.256958 1.377057 6.865349 25 C 10.617968 8.979135 8.586942 2.459719 5.389567 26 C 11.798950 10.040421 9.745758 3.737203 4.831670 27 C 13.031126 11.342161 10.983387 4.876945 3.509229 28 C 13.200980 11.689022 11.194540 5.074825 2.595166 29 C 12.165533 10.800681 10.209799 4.230154 3.509776 30 C 10.840126 9.427247 8.869308 2.846657 4.832414 31 C 14.558304 13.094833 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146066 33 H 2.151142 3.228109 2.128609 7.335685 14.520027 34 H 5.849463 4.196161 4.458602 4.073024 11.134481 35 H 7.388270 6.890942 6.573353 5.481266 10.802826 36 H 6.017299 4.873331 4.030271 2.576577 9.736077 37 H 10.051695 8.035446 8.076284 3.350257 7.729695 38 H 11.845985 9.956118 9.789088 4.091142 5.632942 39 H 13.942465 12.180184 11.882171 5.839039 3.491988 40 H 12.478351 11.273554 10.588468 4.862991 3.493080 41 H 10.061602 8.801465 8.150107 2.481055 5.648277 42 H 3.934257 3.308037 2.069268 4.967141 12.172039 43 H 4.155990 2.792326 2.085213 5.150356 12.513557 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612595 1.517843 0.000000 15 C 4.644955 4.113930 2.695955 1.577705 0.000000 16 C 5.021623 5.027154 3.890897 2.589625 1.476316 17 C 5.726004 5.711847 4.984421 3.826515 2.448321 18 C 6.289934 5.844794 5.306068 4.376214 2.812313 19 C 5.789547 4.943478 4.520923 3.906184 2.442493 20 C 4.864306 3.896241 3.188051 2.689842 1.467197 21 C 5.469970 4.785528 2.599135 1.467058 1.586588 22 C 6.606104 6.171742 3.887824 2.619374 2.679696 23 C 8.505253 8.404525 6.089242 4.792491 4.887785 24 C 8.791403 8.375737 6.050996 4.834617 4.712713 25 C 10.188744 9.646707 7.336805 6.189786 5.937511 26 C 11.279653 10.865049 8.500527 7.333146 7.178854 27 C 12.569216 12.057799 9.711620 8.584613 8.344292 28 C 12.872230 12.166013 9.907436 8.852445 8.462439 29 C 11.937536 11.099086 8.936280 7.939743 7.447113 30 C 10.574423 9.795804 7.607483 6.570256 6.118069 31 C 14.267239 13.502449 11.269548 10.247527 9.816379 32 H 1.080243 3.137454 4.463136 4.870627 5.411460 33 H 3.151358 1.079550 2.875766 4.061990 4.424999 34 H 5.110601 5.455594 4.160107 2.758248 2.217532 35 H 7.341242 6.891703 6.352958 5.386898 3.813212 36 H 5.941800 4.880695 2.756760 2.175212 2.211894 37 H 9.280220 9.329032 7.030971 5.733316 5.866129 38 H 11.216724 10.978607 8.584637 7.387070 7.378411 39 H 13.423552 12.993931 10.616244 9.476020 9.294188 40 H 12.358489 11.378618 9.331395 8.420108 7.825737 41 H 9.895277 8.989967 6.913637 5.949694 5.388373 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904383 3.175895 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439513 2.727804 2.346117 1.339059 0.000000 21 C 2.639049 3.741730 4.075262 3.659964 2.644533 22 C 3.097981 4.146968 4.666199 4.600608 3.857444 23 C 4.748956 5.608738 6.341453 6.640796 6.123946 24 C 4.808879 5.543887 5.971877 6.149621 5.719509 25 C 6.040133 6.588665 6.824446 7.025614 6.758672 26 C 7.157953 7.707481 8.052516 8.349295 8.087574 27 C 8.343441 8.780429 8.991004 9.289909 9.131292 28 C 8.570332 8.887684 8.871307 9.091629 9.042250 29 C 7.671795 7.947225 7.782071 7.900429 7.883272 30 C 6.365392 6.746680 6.682028 6.777387 6.653801 31 C 9.925129 10.165410 10.063477 10.287664 10.313646 32 H 5.546280 6.172347 6.862302 6.520834 5.704331 33 H 5.512623 6.112463 6.000198 4.918138 3.920427 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310180 2.180887 1.088803 2.160855 3.326626 36 H 3.477823 4.395631 4.394349 3.716508 2.708999 37 H 5.579947 6.385113 7.204776 7.609445 7.135618 38 H 7.262228 7.902765 8.427156 8.776922 8.434032 39 H 9.229289 9.676606 9.957985 10.307143 10.139909 40 H 8.128724 8.299250 7.947127 7.990303 8.070981 41 H 5.772484 6.113090 5.893542 5.864629 5.762591 42 H 4.309331 5.251269 5.279073 4.282275 2.975566 43 H 4.676045 5.872337 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319070 9.048443 9.453524 10.878669 33 H 5.002722 6.455985 8.792346 8.602995 9.779293 34 H 2.953050 3.062213 4.298930 4.661978 5.985772 35 H 4.925146 5.327569 6.757398 6.302685 6.966262 36 H 1.085130 2.130340 4.480324 3.914330 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288232 4.840289 2.737375 2.738099 2.162765 39 H 8.220332 6.865089 5.070634 4.653125 3.404455 40 H 6.954093 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035373 2.679222 2.147706 42 H 2.758859 4.154234 6.485831 6.219347 7.373288 43 H 3.083157 4.120393 6.095783 6.160552 7.452824 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227530 13.597638 12.712136 11.339863 33 H 11.050681 12.175313 12.169568 11.034282 9.786158 34 H 6.959066 8.217564 8.618696 7.865170 6.540083 35 H 8.147985 8.965687 8.753403 7.673456 6.706382 36 H 6.255378 7.325716 7.328325 6.259423 4.971725 37 H 2.922489 4.252457 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408095 2.156983 1.084045 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736373 9.784370 8.718123 7.449942 43 H 8.519375 9.748353 10.033673 9.152480 7.834395 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.005011 5.503857 6.081088 0.000000 35 H 9.855103 7.875608 6.994371 4.191257 0.000000 36 H 8.646484 6.864665 4.863687 3.962586 5.180587 37 H 6.621885 9.745302 9.770701 5.004186 7.561198 38 H 4.582915 11.781662 11.257187 6.903974 8.592366 39 H 2.675720 14.045222 13.147594 9.022989 9.919987 40 H 2.676319 13.173755 11.220480 8.446168 7.760246 41 H 4.595836 10.704781 8.914374 6.103030 5.948116 42 H 11.093296 5.195740 2.573333 4.785473 6.273273 43 H 11.398762 4.810919 3.530602 4.753723 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591595 2.279633 0.000000 39 H 8.314393 4.705790 2.453751 0.000000 40 H 6.591331 6.321165 4.956600 4.303256 0.000000 41 H 4.195483 4.776365 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824438 10.690406 8.998500 43 H 3.228093 6.971492 8.519783 10.598546 9.611363 41 42 43 41 H 0.000000 42 H 6.658428 0.000000 43 H 7.237042 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193617523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852124183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000029 -0.000029 0.000019 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2153 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2107 1838. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000250 -0.000000144 2 9 -0.000000183 -0.000001640 0.000000050 3 9 -0.000001201 0.000001110 0.000000175 4 8 0.000001031 0.000000678 -0.000000228 5 1 0.000001233 0.000000764 -0.000000062 6 7 0.000000092 0.000002034 -0.000000085 7 7 0.000000861 0.000001416 -0.000000066 8 7 0.000000299 0.000001733 -0.000000026 9 7 0.000000013 -0.000000079 0.000000033 10 7 -0.000001014 -0.000001908 0.000000157 11 6 0.000000555 0.000001591 0.000000026 12 6 -0.000000397 0.000002166 -0.000000002 13 6 0.000000300 0.000001690 -0.000000165 14 6 0.000000401 0.000000684 -0.000000054 15 6 -0.000000264 0.000000527 -0.000000228 16 6 0.000000066 -0.000000508 0.000000125 17 6 -0.000000746 -0.000000904 0.000000078 18 6 -0.000001360 -0.000001098 0.000000195 19 6 -0.000001217 0.000000107 0.000000072 20 6 -0.000001165 0.000000293 0.000000108 21 6 0.000000119 0.000000460 0.000000122 22 6 0.000000452 0.000000027 -0.000000056 23 6 0.000001288 -0.000000726 -0.000000115 24 6 0.000000454 -0.000000598 -0.000000032 25 6 0.000000191 -0.000000861 -0.000000015 26 6 0.000000687 -0.000001249 -0.000000060 27 6 0.000000365 -0.000001456 0.000000055 28 6 -0.000000449 -0.000001439 0.000000070 29 6 -0.000000884 -0.000001053 0.000000106 30 6 -0.000000572 -0.000000809 0.000000066 31 6 -0.000000561 -0.000001817 -0.000000006 32 1 0.000001011 0.000001447 -0.000000116 33 1 -0.000000737 0.000002393 0.000000043 34 1 0.000000584 -0.000000635 -0.000000032 35 1 -0.000001672 -0.000001289 0.000000121 36 1 -0.000000403 0.000000934 -0.000000010 37 1 0.000001664 -0.000001039 -0.000000141 38 1 0.000001285 -0.000001278 -0.000000083 39 1 0.000000762 -0.000001780 -0.000000055 40 1 -0.000001471 -0.000001032 0.000000130 41 1 -0.000000941 -0.000000525 0.000000094 42 1 -0.000000323 0.000001891 0.000000001 43 1 0.000000643 0.000002027 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000058 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 113 DE= -3.96D-11 DEPred=-5.36D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00162 0.00285 0.00712 0.01060 Eigenvalues --- 0.01227 0.01388 0.01544 0.01585 0.01803 Eigenvalues --- 0.01862 0.01893 0.01922 0.02060 0.02084 Eigenvalues --- 0.02102 0.02130 0.02151 0.02161 0.02191 Eigenvalues --- 0.02202 0.02212 0.02236 0.02280 0.02368 Eigenvalues --- 0.02454 0.02515 0.02548 0.02614 0.02680 Eigenvalues --- 0.02891 0.03564 0.04378 0.05315 0.05666 Eigenvalues --- 0.05848 0.06393 0.06629 0.07087 0.07710 Eigenvalues --- 0.08351 0.08905 0.09888 0.10031 0.12447 Eigenvalues --- 0.13085 0.14309 0.15750 0.15900 0.15963 Eigenvalues --- 0.15995 0.16003 0.16018 0.16071 0.16135 Eigenvalues --- 0.16662 0.17643 0.18342 0.20145 0.21302 Eigenvalues --- 0.21971 0.22323 0.22881 0.22982 0.23885 Eigenvalues --- 0.24120 0.24305 0.24477 0.24926 0.24995 Eigenvalues --- 0.25015 0.25607 0.25966 0.26933 0.28299 Eigenvalues --- 0.29031 0.29482 0.30591 0.31331 0.32289 Eigenvalues --- 0.32519 0.33270 0.34362 0.34843 0.34990 Eigenvalues --- 0.35036 0.35234 0.35282 0.35377 0.35423 Eigenvalues --- 0.35438 0.35544 0.35714 0.35764 0.35788 Eigenvalues --- 0.35995 0.36059 0.36588 0.40457 0.40656 Eigenvalues --- 0.42260 0.42569 0.44234 0.45812 0.46254 Eigenvalues --- 0.46644 0.47835 0.48382 0.49046 0.49958 Eigenvalues --- 0.50481 0.51261 0.52438 0.53249 0.53720 Eigenvalues --- 0.55849 0.56747 0.57811 0.58545 0.63540 Eigenvalues --- 0.66161 0.69053 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.83001782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73414 0.26586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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-3.14140 D108 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.331037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728603 5.240403 7.314387 2 9 0 -1.080632 8.017038 3.886946 3 9 0 3.943594 9.708308 4.068832 4 8 0 3.113811 5.632461 4.849654 5 1 0 3.281620 5.418358 3.910226 6 7 0 5.204497 7.488173 0.927171 7 7 0 4.348042 6.049859 2.433597 8 7 0 4.956678 7.084302 3.061665 9 7 0 2.067633 7.504431 8.474068 10 7 0 -0.542158 9.411709 15.373016 11 6 0 4.520775 6.341024 1.156798 12 6 0 5.456255 7.929075 2.149082 13 6 0 4.961088 7.153308 4.512958 14 6 0 3.563058 6.915951 5.054276 15 6 0 2.450656 8.030456 4.956272 16 6 0 1.092897 7.559606 4.618197 17 6 0 0.153865 8.435502 4.211316 18 6 0 0.396580 9.854020 4.352542 19 6 0 1.686342 10.264955 4.332872 20 6 0 2.694053 9.394441 4.473605 21 6 0 3.120397 7.537276 6.307377 22 6 0 2.339100 6.871211 7.369668 23 6 0 1.068038 5.464929 8.880158 24 6 0 1.346595 6.719945 9.346406 25 6 0 0.942619 7.281768 10.650070 26 6 0 0.409566 6.470487 11.659733 27 6 0 0.023961 7.013125 12.874820 28 6 0 0.173806 8.386754 13.098869 29 6 0 0.711876 9.207152 12.101308 30 6 0 1.091869 8.653210 10.888949 31 6 0 -0.222055 8.953557 14.356580 32 1 0 4.140586 5.702635 0.372681 33 1 0 5.982626 8.833465 2.414490 34 1 0 0.856279 6.508202 4.715127 35 1 0 -0.442629 10.492083 4.624748 36 1 0 3.766570 8.309379 6.712132 37 1 0 0.510207 4.672854 9.357707 38 1 0 0.301844 5.402408 11.507372 39 1 0 -0.386464 6.377739 13.651167 40 1 0 0.828590 10.270474 12.277023 41 1 0 1.508918 9.282348 10.111897 42 1 0 5.361584 8.118943 4.807357 43 1 0 5.603862 6.362673 4.907882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229614 0.000000 3 F 5.949957 5.304369 0.000000 4 O 2.854368 4.919997 4.232109 0.000000 5 H 3.745911 5.077689 4.343619 0.978021 0.000000 6 N 7.611231 6.967267 4.048322 4.816690 4.108552 7 N 5.598106 5.954202 4.027631 2.744974 1.927818 8 N 5.648547 6.164430 2.987663 2.949730 2.510227 9 N 2.566247 5.587132 5.270902 4.211310 5.162763 10 N 9.354018 11.582957 12.165300 11.763927 12.726496 11 C 6.850073 6.452790 4.489062 4.014822 3.157243 12 C 6.914096 6.764525 3.023119 4.249067 3.759569 13 C 4.685741 6.135169 2.785779 2.416355 2.488764 14 C 3.358689 4.913137 2.985491 1.375151 1.905477 15 C 3.723770 3.689666 2.414871 2.490285 2.933900 16 C 3.612793 2.338418 3.611813 2.802062 3.142718 17 C 4.724141 1.343247 4.000297 4.126232 4.356221 18 C 5.642010 2.402798 3.561325 5.045000 5.309821 19 C 5.842718 3.592789 2.339821 4.874909 5.119868 20 C 5.124272 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225231 2.398608 3.203458 22 C 1.742210 5.013666 4.638861 2.912927 3.868703 23 C 1.714175 6.005182 7.030216 4.523075 5.440803 24 C 2.542454 6.113885 6.597537 4.952418 5.915277 25 C 3.988950 7.097466 7.629327 6.409299 7.373515 26 C 4.704784 8.064040 8.977450 7.375121 8.331299 27 C 6.080029 9.110974 10.008644 8.709574 9.670551 28 C 6.765881 9.304291 9.874177 9.180375 10.144015 29 C 6.299479 8.491479 8.672706 8.434108 9.383622 30 C 4.982989 7.358840 7.467232 7.048847 7.997615 31 C 8.196649 10.546443 11.124749 10.608455 11.571503 32 H 7.363329 6.705791 5.453967 4.593744 3.651419 33 H 7.417264 7.261150 2.767644 4.940299 4.603869 34 H 3.020666 2.591157 4.493315 2.425174 2.778112 35 H 6.287174 2.660310 4.490245 6.026173 6.334292 36 H 3.732912 5.618053 2.995892 3.325778 4.055102 37 H 2.445763 6.606328 8.069457 5.293594 6.157236 38 H 4.432043 8.174254 9.334612 7.230857 8.160634 39 H 6.776564 9.925179 11.030106 9.501262 10.452808 40 H 7.123159 8.894746 8.797367 9.049817 9.978160 41 H 4.920532 6.859796 6.528991 6.602162 7.518884 42 H 5.269701 6.508432 2.254372 3.352143 3.524805 43 H 4.697701 6.961443 3.828023 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149569 0.000000 10 N 15.665455 14.235332 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400106 12 C 1.323194 2.200122 1.340159 7.188083 14.596287 13 C 3.609606 2.432523 1.452939 4.917902 12.382526 14 C 4.478253 2.869542 2.437420 3.778569 11.382356 15 C 4.910333 3.726490 3.280989 3.577471 10.925811 16 C 5.525760 4.200926 4.192554 3.977550 11.034937 17 C 6.098518 5.142246 5.120005 4.764500 11.225907 18 C 6.359754 5.811028 5.489280 5.029907 11.069224 19 C 5.629097 5.334691 4.735781 4.991532 11.295089 20 C 4.744827 4.252474 3.528426 4.468584 11.369720 21 C 5.769965 4.327319 3.756562 2.409137 9.955583 22 C 7.077917 5.392148 5.045395 1.301677 8.877464 23 C 9.189875 7.256632 7.183227 2.307307 7.767047 24 C 9.292852 7.566018 7.256957 1.377057 6.865349 25 C 10.617955 8.979139 8.586941 2.459719 5.389567 26 C 11.798938 10.040424 9.745757 3.737203 4.831670 27 C 13.031114 11.342164 10.983386 4.876945 3.509229 28 C 13.200967 11.689026 11.194539 5.074825 2.595166 29 C 12.165519 10.800686 10.209798 4.230154 3.509775 30 C 10.840112 9.427252 8.869306 2.846657 4.832414 31 C 14.558291 13.094837 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146064 33 H 2.151142 3.228110 2.128609 7.335666 14.520007 34 H 5.849439 4.196172 4.458598 4.073020 11.134478 35 H 7.388205 6.890937 6.573334 5.481309 10.802888 36 H 6.017290 4.873335 4.030270 2.576577 9.736077 37 H 10.051682 8.035448 8.076282 3.350257 7.729694 38 H 11.845973 9.956119 9.789087 4.091142 5.632942 39 H 13.942452 12.180186 11.882169 5.839039 3.491988 40 H 12.478337 11.273560 10.588466 4.862991 3.493080 41 H 10.061588 8.801471 8.150106 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967143 12.172041 43 H 4.155995 2.792314 2.085212 5.150360 12.513562 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517844 0.000000 15 C 4.644952 4.113906 2.695957 1.577708 0.000000 16 C 5.021611 5.027119 3.890894 2.589624 1.476314 17 C 5.725978 5.711796 4.984415 3.826514 2.448319 18 C 6.289905 5.844738 5.306064 4.376215 2.812313 19 C 5.789533 4.943432 4.520923 3.906189 2.442497 20 C 4.864306 3.896212 3.188052 2.689843 1.467196 21 C 5.469967 4.785515 2.599137 1.467057 1.586589 22 C 6.606100 6.171730 3.887825 2.619373 2.679697 23 C 8.505247 8.404513 6.089244 4.792490 4.887784 24 C 8.791398 8.375725 6.050998 4.834616 4.712713 25 C 10.188739 9.646694 7.336807 6.189785 5.937511 26 C 11.279648 10.865037 8.500529 7.333145 7.178854 27 C 12.569212 12.057787 9.711621 8.584612 8.344292 28 C 12.872226 12.166000 9.907437 8.852444 8.462439 29 C 11.937533 11.099072 8.936281 7.939742 7.447114 30 C 10.574420 9.795790 7.607484 6.570255 6.118070 31 C 14.267235 13.502436 11.269550 10.247526 9.816378 32 H 1.080243 3.137454 4.463135 4.870627 5.411462 33 H 3.151358 1.079550 2.875768 4.061975 4.424963 34 H 5.110595 5.455569 4.160106 2.758248 2.217531 35 H 7.341209 6.891644 6.352958 5.386904 3.813215 36 H 5.941799 4.880685 2.756762 2.175211 2.211893 37 H 9.280213 9.329022 7.030973 5.733316 5.866128 38 H 11.216718 10.978597 8.584639 7.387069 7.378410 39 H 13.423546 12.993920 10.616246 9.476019 9.294187 40 H 12.358487 11.378603 9.331396 8.420108 7.825737 41 H 9.895275 8.989952 6.913639 5.949694 5.388374 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639050 3.741736 4.075275 3.659976 2.644532 22 C 3.097984 4.146980 4.666218 4.600623 3.857442 23 C 4.748958 5.608751 6.341473 6.640810 6.123944 24 C 4.808883 5.543905 5.971903 6.149638 5.719506 25 C 6.040138 6.588686 6.824478 7.025634 6.758670 26 C 7.157958 7.707502 8.052547 8.349314 8.087572 27 C 8.343446 8.780451 8.991037 9.289929 9.131290 28 C 8.570338 8.887708 8.871343 9.091651 9.042248 29 C 7.671801 7.947250 7.782109 7.900452 7.883270 30 C 6.365399 6.746705 6.682064 6.777409 6.653800 31 C 9.925135 10.165435 10.063514 10.287686 10.313644 32 H 5.546274 6.172327 6.862279 6.520827 5.704338 33 H 5.512576 6.112398 6.000125 4.918070 3.920378 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160856 3.326625 36 H 3.477823 4.395637 4.394362 3.716519 2.708995 37 H 5.579948 6.385126 7.204795 7.609459 7.135616 38 H 7.262231 7.902783 8.427183 8.776939 8.434030 39 H 9.229294 9.676628 9.958017 10.307163 10.139907 40 H 8.128732 8.299277 7.947167 7.990326 8.070979 41 H 5.772491 6.113114 5.893579 5.864651 5.762590 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872332 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422072 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295023 7.319067 9.048437 9.453520 10.878666 33 H 5.002702 6.455967 8.792330 8.602977 9.779275 34 H 2.953047 3.062209 4.298924 4.661973 5.985768 35 H 4.925168 5.327600 6.757433 6.302729 6.966315 36 H 1.085130 2.130341 4.480324 3.914330 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737374 2.738099 2.162765 39 H 8.220332 6.865089 5.070634 4.653125 3.404455 40 H 6.954094 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035374 2.679222 2.147707 42 H 2.758861 4.154236 6.485833 6.219349 7.373290 43 H 3.083160 4.120397 6.095787 6.160557 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912500 13.227526 13.597635 12.712135 11.339862 33 H 11.050665 12.175296 12.169548 11.034260 9.786136 34 H 6.959062 8.217560 8.618692 7.865167 6.540080 35 H 8.148036 8.965743 8.753464 7.673518 6.706441 36 H 6.255379 7.325716 7.328325 6.259423 4.971725 37 H 2.922489 4.252457 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408095 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613649 9.736375 9.784372 8.718125 7.449944 43 H 8.519380 9.748358 10.033677 9.152484 7.834399 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458306 4.167036 0.000000 34 H 10.005008 5.503857 6.081053 0.000000 35 H 9.855165 7.875579 6.994295 4.191257 0.000000 36 H 8.646484 6.864666 4.863671 3.962582 5.180611 37 H 6.621885 9.745296 9.770687 5.004181 7.561232 38 H 4.582915 11.781657 11.257173 6.903969 8.592412 39 H 2.675719 14.045218 13.147578 9.022985 9.920041 40 H 2.676319 13.173755 11.220456 8.446167 7.760311 41 H 4.595836 10.704782 8.914350 6.103028 5.948176 42 H 11.093298 5.195742 2.573334 4.785474 6.273279 43 H 11.398767 4.810912 3.530620 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591596 2.279633 0.000000 39 H 8.314393 4.705789 2.453751 0.000000 40 H 6.591330 6.321165 4.956600 4.303256 0.000000 41 H 4.195482 4.776365 4.296313 4.955366 2.475280 42 H 2.491686 7.491133 8.824440 10.690408 8.998501 43 H 3.228099 6.971496 8.519788 10.598550 9.611367 41 42 43 41 H 0.000000 42 H 6.658430 0.000000 43 H 7.237046 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196219664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854726254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000009 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2651 2491. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001363 -0.000000332 -0.000000095 2 9 -0.000000314 -0.000001652 0.000000062 3 9 -0.000001075 0.000001121 -0.000000113 4 8 0.000001113 0.000000690 -0.000000083 5 1 0.000001184 0.000000807 -0.000000125 6 7 0.000000150 0.000001885 0.000000146 7 7 0.000000479 0.000001457 -0.000000197 8 7 0.000000281 0.000001914 -0.000000083 9 7 0.000000047 -0.000000182 -0.000000055 10 7 -0.000000897 -0.000002004 0.000000003 11 6 0.000000658 0.000001627 -0.000000158 12 6 -0.000000055 0.000002099 -0.000000138 13 6 0.000000095 0.000001682 0.000000123 14 6 0.000000163 0.000000857 -0.000000124 15 6 -0.000000056 0.000000030 0.000000246 16 6 -0.000000129 -0.000000415 -0.000000114 17 6 -0.000000321 -0.000001100 0.000000028 18 6 -0.000001185 -0.000000485 0.000000153 19 6 -0.000001947 -0.000000398 0.000000159 20 6 -0.000000986 0.000000612 0.000000179 21 6 0.000000038 0.000000619 -0.000000081 22 6 0.000000362 0.000000197 -0.000000008 23 6 0.000001182 -0.000000724 -0.000000086 24 6 0.000000526 -0.000000534 -0.000000035 25 6 0.000000189 -0.000000881 0.000000008 26 6 0.000000707 -0.000001235 -0.000000088 27 6 0.000000369 -0.000001682 -0.000000037 28 6 -0.000000342 -0.000001505 -0.000000096 29 6 -0.000000802 -0.000000966 -0.000000046 30 6 -0.000000575 -0.000000858 0.000000019 31 6 -0.000000854 -0.000001530 0.000000519 32 1 0.000000979 0.000001453 -0.000000090 33 1 -0.000000679 0.000002289 0.000000053 34 1 0.000000601 -0.000000604 -0.000000102 35 1 -0.000001547 -0.000001411 0.000000301 36 1 -0.000000379 0.000000863 0.000000046 37 1 0.000001640 -0.000001056 -0.000000132 38 1 0.000001272 -0.000001264 -0.000000084 39 1 0.000000729 -0.000001778 -0.000000008 40 1 -0.000001468 -0.000001002 0.000000168 41 1 -0.000000930 -0.000000536 0.000000099 42 1 -0.000000304 0.000001907 -0.000000016 43 1 0.000000717 0.000002024 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000885 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 0.000000105 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 114 DE= 5.00D-12 DEPred=-1.33D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00215 0.00261 0.00943 0.01064 Eigenvalues --- 0.01195 0.01243 0.01571 0.01576 0.01796 Eigenvalues --- 0.01863 0.01891 0.01933 0.02050 0.02066 Eigenvalues --- 0.02103 0.02150 0.02159 0.02187 0.02197 Eigenvalues --- 0.02208 0.02219 0.02230 0.02277 0.02326 Eigenvalues --- 0.02438 0.02455 0.02538 0.02621 0.02756 Eigenvalues --- 0.02866 0.03641 0.04208 0.05278 0.05637 Eigenvalues --- 0.05861 0.06115 0.06424 0.07166 0.07595 Eigenvalues --- 0.08132 0.08912 0.09718 0.10102 0.12328 Eigenvalues --- 0.12864 0.14401 0.15218 0.15902 0.15966 Eigenvalues --- 0.16001 0.16008 0.16024 0.16074 0.16147 Eigenvalues --- 0.16645 0.17693 0.18148 0.19874 0.20954 Eigenvalues --- 0.21418 0.22069 0.22847 0.22979 0.23781 Eigenvalues --- 0.24166 0.24247 0.24552 0.24927 0.25008 Eigenvalues --- 0.25040 0.25638 0.25964 0.27178 0.28019 Eigenvalues --- 0.28532 0.29286 0.30370 0.30938 0.31435 Eigenvalues --- 0.32300 0.33278 0.34352 0.34583 0.34994 Eigenvalues --- 0.35048 0.35192 0.35234 0.35365 0.35396 Eigenvalues --- 0.35429 0.35532 0.35670 0.35751 0.35782 Eigenvalues --- 0.35990 0.36053 0.36226 0.39403 0.40621 Eigenvalues --- 0.42276 0.42510 0.42912 0.45825 0.46555 Eigenvalues --- 0.46630 0.47843 0.48795 0.48896 0.49965 Eigenvalues --- 0.50315 0.51164 0.52364 0.53200 0.53635 Eigenvalues --- 0.55832 0.56714 0.57711 0.58568 0.63524 Eigenvalues --- 0.65419 0.68990 1.27978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.38545665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16340 0.57612 0.26047 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 0.00000 0.00900 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 -0.00000 -0.00443 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.091330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728610 5.240400 7.314389 2 9 0 -1.080639 8.017048 3.886970 3 9 0 3.943590 9.708303 4.068814 4 8 0 3.113808 5.632461 4.849651 5 1 0 3.281613 5.418360 3.910221 6 7 0 5.204512 7.488165 0.927168 7 7 0 4.348031 6.049865 2.433592 8 7 0 4.956678 7.084300 3.061661 9 7 0 2.067634 7.504431 8.474066 10 7 0 -0.542169 9.411712 15.373009 11 6 0 4.520775 6.341026 1.156793 12 6 0 5.456271 7.929065 2.149080 13 6 0 4.961086 7.153306 4.512955 14 6 0 3.563057 6.915951 5.054272 15 6 0 2.450657 8.030455 4.956272 16 6 0 1.092895 7.559609 4.618202 17 6 0 0.153861 8.435508 4.211334 18 6 0 0.396580 9.854026 4.352566 19 6 0 1.686342 10.264956 4.332884 20 6 0 2.694054 9.394441 4.473604 21 6 0 3.120400 7.537275 6.307376 22 6 0 2.339103 6.871209 7.369667 23 6 0 1.068043 5.464927 8.880158 24 6 0 1.346597 6.719944 9.346404 25 6 0 0.942619 7.281768 10.650068 26 6 0 0.409576 6.470486 11.659735 27 6 0 0.023968 7.013124 12.874820 28 6 0 0.173800 8.386755 13.098864 29 6 0 0.711861 9.207155 12.101299 30 6 0 1.091856 8.653213 10.888941 31 6 0 -0.222063 8.953559 14.356574 32 1 0 4.140581 5.702641 0.372675 33 1 0 5.982653 8.833448 2.414489 34 1 0 0.856277 6.508205 4.715128 35 1 0 -0.442625 10.492088 4.624786 36 1 0 3.766575 8.309375 6.712130 37 1 0 0.510214 4.672851 9.357708 38 1 0 0.301864 5.402405 11.507378 39 1 0 -0.386450 6.377737 13.651170 40 1 0 0.828564 10.270479 12.277009 41 1 0 1.508898 9.282351 10.111886 42 1 0 5.361582 8.118942 4.807353 43 1 0 5.603860 6.362672 4.907879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229614 0.000000 3 F 5.949963 5.304365 0.000000 4 O 2.854368 4.920000 4.232108 0.000000 5 H 3.745910 5.077693 4.343613 0.978021 0.000000 6 N 7.611237 6.967300 4.048318 4.816695 4.108557 7 N 5.598105 5.954207 4.027617 2.744973 1.927818 8 N 5.648547 6.164442 2.987657 2.949731 2.510229 9 N 2.566247 5.587115 5.270912 4.211311 5.162762 10 N 9.354018 11.582924 12.165313 11.763927 12.726495 11 C 6.850076 6.452810 4.489049 4.014825 3.157245 12 C 6.914101 6.764554 3.023123 4.249072 3.759574 13 C 4.685739 6.135174 2.785780 2.416355 2.488766 14 C 3.358689 4.913138 2.985493 1.375151 1.905476 15 C 3.723772 3.689667 2.414872 2.490285 2.933897 16 C 3.612795 2.338419 3.611811 2.802064 3.142717 17 C 4.724141 1.343247 4.000295 4.126234 4.356223 18 C 5.642007 2.402799 3.561325 5.045001 5.309823 19 C 5.842716 3.592787 2.339821 4.874908 5.119866 20 C 5.124275 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225239 2.398608 3.203457 22 C 1.742210 5.013658 4.638870 2.912928 3.868703 23 C 1.714175 6.005172 7.030224 4.523075 5.440803 24 C 2.542454 6.113868 6.597547 4.952418 5.915277 25 C 3.988950 7.097443 7.629339 6.409299 7.373514 26 C 4.704784 8.064023 8.977461 7.375121 8.331298 27 C 6.080029 9.110953 10.008655 8.709574 9.670551 28 C 6.765880 9.304262 9.874189 9.180376 10.144014 29 C 6.299479 8.491443 8.672718 8.434109 9.383621 30 C 4.982988 7.358807 7.467245 7.048848 7.997614 31 C 8.196649 10.546413 11.124761 10.608455 11.571502 32 H 7.363332 6.705810 5.453951 4.593746 3.651421 33 H 7.417270 7.261185 2.767660 4.940304 4.603874 34 H 3.020671 2.591158 4.493312 2.425175 2.778109 35 H 6.287166 2.660312 4.490245 6.026173 6.334293 36 H 3.732911 5.618049 2.995907 3.325779 4.055102 37 H 2.445763 6.606319 8.069465 5.293594 6.157236 38 H 4.432043 8.174246 9.334622 7.230857 8.160634 39 H 6.776564 9.925163 11.030117 9.501262 10.452807 40 H 7.123158 8.894705 8.797381 9.049818 9.978159 41 H 4.920532 6.859758 6.529003 6.602163 7.518882 42 H 5.269698 6.508434 2.254377 3.352144 3.524806 43 H 4.697696 6.961448 3.828026 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149570 0.000000 10 N 15.665462 14.235329 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188089 14.596295 13 C 3.609606 2.432523 1.452940 4.917902 12.382528 14 C 4.478258 2.869539 2.437421 3.778570 11.382357 15 C 4.910344 3.726484 3.280991 3.577469 10.925808 16 C 5.525779 4.200924 4.192560 3.977543 11.034926 17 C 6.098547 5.142249 5.120015 4.764485 11.225882 18 C 6.359785 5.811031 5.489291 5.029889 11.069194 19 C 5.629120 5.334688 4.735787 4.991520 11.295072 20 C 4.744839 4.252468 3.528427 4.468583 11.369717 21 C 5.769972 4.327317 3.756563 2.409137 9.955583 22 C 7.077923 5.392146 5.045396 1.301677 8.877464 23 C 9.189881 7.256631 7.183227 2.307307 7.767047 24 C 9.292858 7.566016 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586942 2.459719 5.389567 26 C 11.798944 10.040422 9.745757 3.737203 4.831670 27 C 13.031120 11.342162 10.983386 4.876944 3.509229 28 C 13.200974 11.689024 11.194540 5.074826 2.595166 29 C 12.165527 10.800684 10.209801 4.230155 3.509775 30 C 10.840120 9.427249 8.869309 2.846658 4.832414 31 C 14.558298 13.094835 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146064 33 H 2.151143 3.228109 2.128609 7.335676 14.520019 34 H 5.849454 4.196168 4.458601 4.073017 11.134471 35 H 7.388240 6.890941 6.573344 5.481283 10.802844 36 H 6.017295 4.873333 4.030270 2.576578 9.736080 37 H 10.051688 8.035447 8.076282 3.350257 7.729694 38 H 11.845978 9.956117 9.789085 4.091141 5.632942 39 H 13.942458 12.180184 11.882169 5.839039 3.491988 40 H 12.478345 11.273558 10.588470 4.862992 3.493080 41 H 10.061596 8.801469 8.150109 2.481057 5.648276 42 H 3.934258 3.308037 2.069268 4.967143 12.172043 43 H 4.155992 2.792320 2.085213 5.150360 12.513564 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644954 4.113918 2.695956 1.577707 0.000000 16 C 5.021619 5.027138 3.890895 2.589624 1.476315 17 C 5.725994 5.711823 4.984419 3.826514 2.448320 18 C 6.289922 5.844767 5.306066 4.376215 2.812313 19 C 5.789542 4.943455 4.520923 3.906187 2.442495 20 C 4.864308 3.896227 3.188051 2.689843 1.467196 21 C 5.469969 4.785522 2.599136 1.467057 1.586589 22 C 6.606102 6.171736 3.887825 2.619373 2.679696 23 C 8.505249 8.404519 6.089242 4.792491 4.887785 24 C 8.791400 8.375731 6.050998 4.834616 4.712712 25 C 10.188741 9.646701 7.336807 6.189785 5.937510 26 C 11.279650 10.865043 8.500527 7.333145 7.178853 27 C 12.569214 12.057793 9.711621 8.584612 8.344290 28 C 12.872227 12.166008 9.907438 8.852445 8.462436 29 C 11.937534 11.099081 8.936284 7.939743 7.447110 30 C 10.574422 9.795799 7.607487 6.570257 6.118066 31 C 14.267237 13.502444 11.269551 10.247527 9.816376 32 H 1.080243 3.137454 4.463135 4.870627 5.411462 33 H 3.151358 1.079550 2.875767 4.061982 4.424981 34 H 5.110600 5.455583 4.160107 2.758248 2.217531 35 H 7.341228 6.891674 6.352957 5.386901 3.813214 36 H 5.941800 4.880690 2.756760 2.175212 2.211894 37 H 9.280216 9.329027 7.030972 5.733316 5.866129 38 H 11.216721 10.978601 8.584635 7.387068 7.378411 39 H 13.423549 12.993925 10.616244 9.476019 9.294187 40 H 12.358488 11.378614 9.331401 8.420109 7.825732 41 H 9.895276 8.989962 6.913644 5.949696 5.388368 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075268 3.659970 2.644533 22 C 3.097981 4.146972 4.666207 4.600616 3.857443 23 C 4.748956 5.608744 6.341462 6.640804 6.123945 24 C 4.808877 5.543891 5.971886 6.149628 5.719506 25 C 6.040131 6.588668 6.824456 7.025620 6.758669 26 C 7.157953 7.707489 8.052529 8.349304 8.087572 27 C 8.343440 8.780435 8.991016 9.289917 9.131289 28 C 8.570328 8.887686 8.871315 9.091634 9.042245 29 C 7.671788 7.947223 7.782076 7.900432 7.883266 30 C 6.365386 6.746678 6.682033 6.777390 6.653796 31 C 9.925124 10.165412 10.063485 10.287669 10.313641 32 H 5.546280 6.172341 6.862294 6.520833 5.704336 33 H 5.512600 6.112432 6.000162 4.918104 3.920403 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477823 4.395633 4.394355 3.716514 2.708997 37 H 5.579947 6.385119 7.204786 7.609453 7.135617 38 H 7.262231 7.902777 8.427172 8.776932 8.434031 39 H 9.229290 9.676615 9.958000 10.307153 10.139907 40 H 8.128715 8.299245 7.947128 7.990303 8.070974 41 H 5.772474 6.113083 5.893541 5.864628 5.762584 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522038 4.950443 3.765442 2.422072 30 C 5.133327 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453522 10.878667 33 H 5.002712 6.455976 8.792338 8.602986 9.779285 34 H 2.953047 3.062209 4.298925 4.661971 5.985764 35 H 4.925157 5.327584 6.757416 6.302703 6.966281 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288230 4.840287 2.737375 2.738098 2.162765 39 H 8.220331 6.865088 5.070634 4.653124 3.404455 40 H 6.954095 6.157822 5.889761 4.632829 3.404753 41 H 4.485145 3.744678 4.035373 2.679222 2.147707 42 H 2.758860 4.154235 6.485832 6.219348 7.373291 43 H 3.083158 4.120395 6.095784 6.160556 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912502 13.227528 13.597636 12.712134 11.339861 33 H 11.050672 12.175304 12.169559 11.034274 9.786149 34 H 6.959061 8.217558 8.618686 7.865158 6.540071 35 H 8.148009 8.965711 8.753422 7.673470 6.706395 36 H 6.255378 7.325716 7.328327 6.259427 4.971730 37 H 2.922490 4.252457 5.282282 5.303571 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736374 9.784373 8.718129 7.449948 43 H 8.519377 9.748356 10.033678 9.152488 7.834403 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458318 4.167036 0.000000 34 H 10.005002 5.503860 6.081071 0.000000 35 H 9.855122 7.875597 6.994333 4.191257 0.000000 36 H 8.646486 6.864666 4.863679 3.962583 5.180599 37 H 6.621884 9.745299 9.770694 5.004182 7.561216 38 H 4.582915 11.781659 11.257178 6.903972 8.592393 39 H 2.675719 14.045220 13.147585 9.022985 9.920013 40 H 2.676319 13.173753 11.220472 8.446155 7.760255 41 H 4.595836 10.704780 8.914366 6.103016 5.948123 42 H 11.093300 5.195741 2.573333 4.785473 6.273275 43 H 11.398769 4.810915 3.530611 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591593 2.279636 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591336 6.321164 4.956600 4.303256 0.000000 41 H 4.195489 4.776363 4.296313 4.955367 2.475280 42 H 2.491684 7.491132 8.824435 10.690406 8.998507 43 H 3.228095 6.971493 8.519781 10.598547 9.611373 41 42 43 41 H 0.000000 42 H 6.658436 0.000000 43 H 7.237053 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196119411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854626012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2961 868. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001290 -0.000000265 -0.000000129 2 9 -0.000000245 -0.000001640 0.000000054 3 9 -0.000001233 0.000001125 0.000000101 4 8 0.000001051 0.000000695 -0.000000080 5 1 0.000001217 0.000000771 -0.000000147 6 7 -0.000000007 0.000001983 0.000000005 7 7 0.000000898 0.000001456 -0.000000124 8 7 0.000000235 0.000001768 -0.000000043 9 7 0.000000043 -0.000000147 0.000000010 10 7 -0.000000915 -0.000001984 0.000000071 11 6 0.000000584 0.000001580 -0.000000098 12 6 -0.000000233 0.000002127 0.000000065 13 6 0.000000222 0.000001695 -0.000000093 14 6 0.000000364 0.000000751 -0.000000115 15 6 -0.000000272 0.000000349 0.000000047 16 6 -0.000000011 -0.000000522 0.000000024 17 6 -0.000000525 -0.000000982 0.000000059 18 6 -0.000001279 -0.000000868 0.000000099 19 6 -0.000001517 -0.000000141 0.000000140 20 6 -0.000000975 0.000000482 0.000000101 21 6 0.000000027 0.000000574 0.000000002 22 6 0.000000394 0.000000062 -0.000000016 23 6 0.000001223 -0.000000695 -0.000000092 24 6 0.000000488 -0.000000580 -0.000000041 25 6 0.000000199 -0.000000881 -0.000000007 26 6 0.000000681 -0.000001205 -0.000000065 27 6 0.000000383 -0.000001540 -0.000000044 28 6 -0.000000372 -0.000001453 0.000000034 29 6 -0.000000847 -0.000001083 0.000000065 30 6 -0.000000567 -0.000000835 0.000000043 31 6 -0.000000769 -0.000001640 0.000000227 32 1 0.000000997 0.000001435 -0.000000137 33 1 -0.000000725 0.000002386 0.000000023 34 1 0.000000580 -0.000000618 -0.000000051 35 1 -0.000001639 -0.000001315 0.000000175 36 1 -0.000000379 0.000000912 0.000000033 37 1 0.000001650 -0.000001049 -0.000000138 38 1 0.000001257 -0.000001283 -0.000000101 39 1 0.000000721 -0.000001778 -0.000000025 40 1 -0.000001447 -0.000001010 0.000000164 41 1 -0.000000910 -0.000000534 0.000000090 42 1 -0.000000318 0.000001887 -0.000000002 43 1 0.000000679 0.000002011 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000019 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 115 DE= -2.36D-11 DEPred=-4.09D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00134 0.00276 0.00873 0.01065 Eigenvalues --- 0.01235 0.01491 0.01552 0.01578 0.01801 Eigenvalues --- 0.01860 0.01890 0.01971 0.02034 0.02075 Eigenvalues --- 0.02104 0.02150 0.02160 0.02187 0.02201 Eigenvalues --- 0.02211 0.02225 0.02237 0.02275 0.02333 Eigenvalues --- 0.02454 0.02495 0.02562 0.02611 0.02712 Eigenvalues --- 0.02876 0.03652 0.04830 0.05299 0.05656 Eigenvalues --- 0.05868 0.06378 0.06567 0.07274 0.07681 Eigenvalues --- 0.08184 0.08940 0.09638 0.10025 0.12558 Eigenvalues --- 0.12735 0.14487 0.15620 0.15901 0.15963 Eigenvalues --- 0.16001 0.16007 0.16022 0.16077 0.16152 Eigenvalues --- 0.16746 0.17675 0.18153 0.20149 0.21393 Eigenvalues --- 0.21887 0.22263 0.22800 0.22973 0.23774 Eigenvalues --- 0.24168 0.24298 0.24450 0.24918 0.25001 Eigenvalues --- 0.25032 0.25578 0.25982 0.26770 0.28160 Eigenvalues --- 0.28331 0.29890 0.30224 0.31046 0.31608 Eigenvalues --- 0.32320 0.33284 0.34431 0.34746 0.34997 Eigenvalues --- 0.35055 0.35233 0.35262 0.35374 0.35391 Eigenvalues --- 0.35431 0.35522 0.35671 0.35755 0.35783 Eigenvalues --- 0.35991 0.36057 0.36398 0.40251 0.41022 Eigenvalues --- 0.42089 0.42342 0.42615 0.45830 0.46622 Eigenvalues --- 0.46680 0.47853 0.48501 0.48941 0.50019 Eigenvalues --- 0.50751 0.51069 0.52304 0.53264 0.53740 Eigenvalues --- 0.55729 0.56724 0.57691 0.58583 0.63533 Eigenvalues --- 0.66072 0.69242 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.79410492D-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: 0.95000 0.05000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? 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=-1.031923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728611 5.240398 7.314390 2 9 0 -1.080637 8.017054 3.886969 3 9 0 3.943595 9.708304 4.068819 4 8 0 3.113806 5.632461 4.849650 5 1 0 3.281612 5.418360 3.910220 6 7 0 5.204506 7.488166 0.927167 7 7 0 4.348033 6.049861 2.433591 8 7 0 4.956677 7.084298 3.061661 9 7 0 2.067634 7.504430 8.474066 10 7 0 -0.542173 9.411713 15.373008 11 6 0 4.520773 6.341024 1.156793 12 6 0 5.456265 7.929066 2.149079 13 6 0 4.961086 7.153303 4.512954 14 6 0 3.563057 6.915949 5.054272 15 6 0 2.450659 8.030457 4.956274 16 6 0 1.092896 7.559613 4.618204 17 6 0 0.153864 8.435513 4.211334 18 6 0 0.396584 9.854030 4.352565 19 6 0 1.686348 10.264959 4.332885 20 6 0 2.694058 9.394442 4.473608 21 6 0 3.120401 7.537273 6.307377 22 6 0 2.339104 6.871208 7.369667 23 6 0 1.068045 5.464926 8.880159 24 6 0 1.346597 6.719943 9.346405 25 6 0 0.942619 7.281768 10.650068 26 6 0 0.409583 6.470484 11.659738 27 6 0 0.023974 7.013122 12.874822 28 6 0 0.173798 8.386755 13.098863 29 6 0 0.711852 9.207156 12.101295 30 6 0 1.091848 8.653213 10.888938 31 6 0 -0.222066 8.953559 14.356573 32 1 0 4.140580 5.702638 0.372675 33 1 0 5.982645 8.833451 2.414488 34 1 0 0.856277 6.508209 4.715129 35 1 0 -0.442620 10.492094 4.624783 36 1 0 3.766578 8.309372 6.712131 37 1 0 0.510215 4.672850 9.357709 38 1 0 0.301877 5.402403 11.507383 39 1 0 -0.386438 6.377735 13.651175 40 1 0 0.828549 10.270481 12.277003 41 1 0 1.508884 9.282353 10.111881 42 1 0 5.361584 8.118938 4.807353 43 1 0 5.603860 6.362667 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229618 0.000000 3 F 5.949963 5.304366 0.000000 4 O 2.854369 4.919999 4.232108 0.000000 5 H 3.745911 5.077693 4.343615 0.978021 0.000000 6 N 7.611236 6.967292 4.048319 4.816693 4.108554 7 N 5.598106 5.954209 4.027622 2.744973 1.927817 8 N 5.648546 6.164440 2.987659 2.949730 2.510228 9 N 2.566247 5.587116 5.270910 4.211311 5.162763 10 N 9.354018 11.582923 12.165309 11.763928 12.726496 11 C 6.850076 6.452808 4.489054 4.014824 3.157244 12 C 6.914099 6.764546 3.023121 4.249070 3.759571 13 C 4.685738 6.135173 2.785780 2.416355 2.488765 14 C 3.358689 4.913137 2.985493 1.375151 1.905477 15 C 3.723773 3.689667 2.414871 2.490285 2.933899 16 C 3.612798 2.338419 3.611811 2.802063 3.142719 17 C 4.724145 1.343247 4.000296 4.126233 4.356224 18 C 5.642012 2.402799 3.561325 5.045001 5.309824 19 C 5.842719 3.592787 2.339821 4.874908 5.119867 20 C 5.124276 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225238 2.398608 3.203458 22 C 1.742210 5.013659 4.638868 2.912928 3.868703 23 C 1.714175 6.005176 7.030223 4.523076 5.440804 24 C 2.542454 6.113870 6.597545 4.952419 5.915277 25 C 3.988950 7.097444 7.629336 6.409299 7.373515 26 C 4.704784 8.064029 8.977458 7.375121 8.331299 27 C 6.080029 9.110958 10.008652 8.709574 9.670552 28 C 6.765880 9.304261 9.874186 9.180376 10.144015 29 C 6.299479 8.491438 8.672715 8.434109 9.383622 30 C 4.982988 7.358801 7.467241 7.048848 7.997615 31 C 8.196649 10.546411 11.124758 10.608455 11.571503 32 H 7.363332 6.705810 5.453957 4.593745 3.651420 33 H 7.417268 7.261174 2.767653 4.940302 4.603872 34 H 3.020673 2.591157 4.493313 2.425174 2.778111 35 H 6.287172 2.660312 4.490245 6.026173 6.334294 36 H 3.732911 5.618050 2.995904 3.325779 4.055102 37 H 2.445763 6.606324 8.069464 5.293594 6.157237 38 H 4.432044 8.174256 9.334620 7.230856 8.160635 39 H 6.776564 9.925170 11.030114 9.501263 10.452808 40 H 7.123158 8.894695 8.797377 9.049819 9.978159 41 H 4.920531 6.859747 6.529000 6.602163 7.518883 42 H 5.269698 6.508433 2.254375 3.352143 3.524805 43 H 4.697695 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149570 0.000000 10 N 15.665461 14.235331 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400108 12 C 1.323194 2.200122 1.340159 7.188087 14.596294 13 C 3.609606 2.432523 1.452940 4.917903 12.382530 14 C 4.478256 2.869541 2.437420 3.778570 11.382357 15 C 4.910342 3.726489 3.280991 3.577468 10.925807 16 C 5.525775 4.200928 4.192559 3.977542 11.034923 17 C 6.098540 5.142252 5.120013 4.764486 11.225881 18 C 6.359778 5.811033 5.489289 5.029891 11.069194 19 C 5.629115 5.334692 4.735786 4.991521 11.295071 20 C 4.744837 4.252473 3.528428 4.468582 11.369715 21 C 5.769970 4.327319 3.756563 2.409137 9.955583 22 C 7.077921 5.392148 5.045396 1.301677 8.877464 23 C 9.189880 7.256632 7.183227 2.307307 7.767046 24 C 9.292856 7.566017 7.256958 1.377057 6.865349 25 C 10.617960 8.979138 8.586942 2.459719 5.389567 26 C 11.798942 10.040423 9.745756 3.737202 4.831671 27 C 13.031118 11.342163 10.983386 4.876944 3.509229 28 C 13.200972 11.689026 11.194541 5.074826 2.595166 29 C 12.165525 10.800686 10.209802 4.230155 3.509776 30 C 10.840118 9.427251 8.869310 2.846659 4.832414 31 C 14.558296 13.094837 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146065 33 H 2.151143 3.228109 2.128609 7.335673 14.520016 34 H 5.849450 4.196172 4.458601 4.073015 11.134468 35 H 7.388232 6.890944 6.573342 5.481286 10.802845 36 H 6.017294 4.873334 4.030270 2.576579 9.736081 37 H 10.051687 8.035447 8.076282 3.350257 7.729693 38 H 11.845976 9.956118 9.789084 4.091140 5.632943 39 H 13.942456 12.180185 11.882168 5.839038 3.491988 40 H 12.478343 11.273560 10.588472 4.862993 3.493080 41 H 10.061594 8.801471 8.150111 2.481058 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172045 43 H 4.155993 2.792318 2.085212 5.150361 12.513567 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113915 2.695956 1.577707 0.000000 16 C 5.021620 5.027133 3.890895 2.589624 1.476315 17 C 5.725993 5.711815 4.984418 3.826514 2.448320 18 C 6.289921 5.844759 5.306065 4.376215 2.812313 19 C 5.789542 4.943448 4.520923 3.906188 2.442496 20 C 4.864310 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586589 22 C 6.606102 6.171734 3.887825 2.619373 2.679696 23 C 8.505249 8.404517 6.089242 4.792490 4.887785 24 C 8.791400 8.375729 6.050998 4.834616 4.712711 25 C 10.188741 9.646699 7.336808 6.189786 5.937508 26 C 11.279650 10.865040 8.500526 7.333145 7.178853 27 C 12.569214 12.057790 9.711620 8.584611 8.344290 28 C 12.872227 12.166006 9.907440 8.852445 8.462434 29 C 11.937534 11.099080 8.936287 7.939744 7.447107 30 C 10.574422 9.795798 7.607490 6.570257 6.118063 31 C 14.267237 13.502442 11.269553 10.247527 9.816374 32 H 1.080243 3.137454 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110601 5.455579 4.160106 2.758247 2.217531 35 H 7.341226 6.891666 6.352957 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211894 37 H 9.280216 9.329025 7.030971 5.733316 5.866130 38 H 11.216720 10.978597 8.584633 7.387067 7.378412 39 H 13.423548 12.993923 10.616243 9.476018 9.294187 40 H 12.358488 11.378613 9.331405 8.420110 7.825728 41 H 9.895276 8.989961 6.913648 5.949697 5.388363 42 H 4.146629 2.666727 1.086057 2.177809 2.916075 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075270 3.659972 2.644533 22 C 3.097981 4.146974 4.666210 4.600618 3.857443 23 C 4.748957 5.608747 6.341467 6.640807 6.123946 24 C 4.808877 5.543893 5.971889 6.149630 5.719506 25 C 6.040129 6.588669 6.824458 7.025622 6.758668 26 C 7.157955 7.707493 8.052535 8.349308 8.087572 27 C 8.343440 8.780439 8.991021 9.289920 9.131289 28 C 8.570326 8.887685 8.871316 9.091635 9.042244 29 C 7.671783 7.947218 7.782073 7.900429 7.883263 30 C 6.365381 6.746674 6.682030 6.777387 6.653793 31 C 9.925122 10.165411 10.063486 10.287669 10.313639 32 H 5.546282 6.172342 6.862295 6.520836 5.704340 33 H 5.512592 6.112421 6.000150 4.918092 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477823 4.395635 4.394358 3.716516 2.708997 37 H 5.579949 6.385123 7.204791 7.609457 7.135618 38 H 7.262235 7.902785 8.427181 8.776938 8.434033 39 H 9.229292 9.676620 9.958007 10.307157 10.139907 40 H 8.128708 8.299237 7.947122 7.990298 8.070970 41 H 5.772466 6.113074 5.893534 5.864622 5.762579 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409573 3.779553 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493005 5.522038 4.950442 3.765441 2.422072 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295025 7.319070 9.048440 9.453522 10.878668 33 H 5.002709 6.455973 8.792335 8.602983 9.779282 34 H 2.953047 3.062208 4.298925 4.661969 5.985761 35 H 4.925160 5.327588 6.757422 6.302708 6.966286 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288229 4.840286 2.737376 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954096 6.157823 5.889760 4.632829 3.404753 41 H 4.485147 3.744678 4.035372 2.679222 2.147706 42 H 2.758860 4.154236 6.485832 6.219349 7.373292 43 H 3.083158 4.120395 6.095784 6.160556 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597636 12.712134 11.339861 33 H 11.050668 12.175301 12.169556 11.034271 9.786147 34 H 6.959062 8.217558 8.618683 7.865152 6.540065 35 H 8.148017 8.965718 8.753425 7.673468 6.706393 36 H 6.255377 7.325716 7.328328 6.259429 4.971732 37 H 2.922490 4.252457 5.282282 5.303570 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736374 9.784375 8.718132 7.449951 43 H 8.519376 9.748355 10.033681 9.152492 7.834407 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458315 4.167036 0.000000 34 H 10.004998 5.503863 6.081065 0.000000 35 H 9.855124 7.875597 6.994321 4.191257 0.000000 36 H 8.646488 6.864667 4.863676 3.962583 5.180603 37 H 6.621884 9.745299 9.770691 5.004183 7.561223 38 H 4.582915 11.781660 11.257173 6.903976 8.592405 39 H 2.675719 14.045221 13.147581 9.022986 9.920023 40 H 2.676320 13.173753 11.220471 8.446147 7.760249 41 H 4.595836 10.704780 8.914365 6.103007 5.948116 42 H 11.093302 5.195741 2.573333 4.785473 6.273275 43 H 11.398771 4.810913 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591591 2.279638 0.000000 39 H 8.314391 4.705791 2.453751 0.000000 40 H 6.591340 6.321162 4.956601 4.303257 0.000000 41 H 4.195494 4.776362 4.296313 4.955367 2.475280 42 H 2.491684 7.491132 8.824432 10.690404 8.998512 43 H 3.228095 6.971492 8.519777 10.598545 9.611380 41 42 43 41 H 0.000000 42 H 6.658442 0.000000 43 H 7.237060 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195906023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854412627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2685 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2250 2159. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000259 -0.000000117 2 9 -0.000000233 -0.000001623 0.000000053 3 9 -0.000001318 0.000001112 0.000000117 4 8 0.000001075 0.000000629 -0.000000100 5 1 0.000001185 0.000000788 -0.000000117 6 7 0.000000083 0.000001986 -0.000000103 7 7 0.000000785 0.000001623 -0.000000054 8 7 0.000000172 0.000001691 -0.000000076 9 7 0.000000057 -0.000000142 0.000000025 10 7 -0.000000920 -0.000001979 0.000000087 11 6 0.000000608 0.000001561 -0.000000060 12 6 -0.000000190 0.000002042 0.000000126 13 6 0.000000269 0.000001699 -0.000000124 14 6 0.000000353 0.000000824 -0.000000110 15 6 -0.000000230 0.000000336 0.000000039 16 6 -0.000000026 -0.000000482 -0.000000010 17 6 -0.000000550 -0.000001085 0.000000061 18 6 -0.000001265 -0.000000786 0.000000154 19 6 -0.000001457 -0.000000221 0.000000174 20 6 -0.000000924 0.000000505 -0.000000013 21 6 0.000000002 0.000000600 0.000000013 22 6 0.000000407 0.000000060 -0.000000042 23 6 0.000001200 -0.000000682 -0.000000090 24 6 0.000000484 -0.000000611 -0.000000032 25 6 0.000000205 -0.000000887 -0.000000012 26 6 0.000000632 -0.000001189 -0.000000077 27 6 0.000000334 -0.000001575 -0.000000062 28 6 -0.000000372 -0.000001452 0.000000029 29 6 -0.000000785 -0.000001069 0.000000057 30 6 -0.000000529 -0.000000832 0.000000077 31 6 -0.000000750 -0.000001650 0.000000202 32 1 0.000000986 0.000001446 -0.000000139 33 1 -0.000000703 0.000002373 0.000000018 34 1 0.000000583 -0.000000625 -0.000000047 35 1 -0.000001665 -0.000001314 0.000000194 36 1 -0.000000396 0.000000905 0.000000034 37 1 0.000001645 -0.000001043 -0.000000143 38 1 0.000001219 -0.000001274 -0.000000109 39 1 0.000000695 -0.000001766 -0.000000040 40 1 -0.000001418 -0.000001019 0.000000179 41 1 -0.000000890 -0.000000537 0.000000116 42 1 -0.000000322 0.000001891 0.000000009 43 1 0.000000659 0.000002034 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000877 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 0.000000054 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 116 DE= -3.18D-12 DEPred=-1.03D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00116 0.00283 0.00871 0.01066 Eigenvalues --- 0.01232 0.01503 0.01574 0.01599 0.01802 Eigenvalues --- 0.01864 0.01892 0.01989 0.02040 0.02079 Eigenvalues --- 0.02105 0.02150 0.02160 0.02187 0.02201 Eigenvalues --- 0.02211 0.02222 0.02235 0.02285 0.02359 Eigenvalues --- 0.02454 0.02509 0.02586 0.02617 0.02778 Eigenvalues --- 0.02875 0.03637 0.04998 0.05280 0.05673 Eigenvalues --- 0.05892 0.06412 0.06733 0.07228 0.07611 Eigenvalues --- 0.08271 0.09004 0.09603 0.10166 0.12529 Eigenvalues --- 0.12911 0.14643 0.15711 0.15901 0.15966 Eigenvalues --- 0.16001 0.16008 0.16023 0.16077 0.16160 Eigenvalues --- 0.16694 0.17718 0.18225 0.20192 0.21427 Eigenvalues --- 0.21976 0.22376 0.22851 0.22986 0.23859 Eigenvalues --- 0.24183 0.24305 0.24561 0.24931 0.25012 Eigenvalues --- 0.25056 0.25652 0.25998 0.27204 0.28360 Eigenvalues --- 0.28726 0.30025 0.30605 0.31569 0.31820 Eigenvalues --- 0.32470 0.33296 0.34454 0.34807 0.35002 Eigenvalues --- 0.35073 0.35233 0.35275 0.35377 0.35402 Eigenvalues --- 0.35433 0.35522 0.35686 0.35765 0.35794 Eigenvalues --- 0.35992 0.36058 0.36509 0.40448 0.41182 Eigenvalues --- 0.42338 0.42528 0.42885 0.45833 0.46629 Eigenvalues --- 0.46746 0.47860 0.48699 0.48915 0.50042 Eigenvalues --- 0.50916 0.51103 0.52472 0.53347 0.53852 Eigenvalues --- 0.56126 0.56787 0.57760 0.58665 0.63563 Eigenvalues --- 0.66403 0.69919 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.14341284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04965 0.95035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 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0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.924207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728606 5.240402 7.314388 2 9 0 -1.080634 8.017041 3.886950 3 9 0 3.943593 9.708306 4.068827 4 8 0 3.113809 5.632462 4.849653 5 1 0 3.281617 5.418360 3.910224 6 7 0 5.204503 7.488169 0.927170 7 7 0 4.348039 6.049861 2.433596 8 7 0 4.956678 7.084301 3.061664 9 7 0 2.067632 7.504431 8.474068 10 7 0 -0.542160 9.411710 15.373016 11 6 0 4.520776 6.341024 1.156797 12 6 0 5.456260 7.929071 2.149081 13 6 0 4.961086 7.153307 4.512957 14 6 0 3.563057 6.915952 5.054275 15 6 0 2.450655 8.030457 4.956273 16 6 0 1.092896 7.559608 4.618198 17 6 0 0.153864 8.435504 4.211319 18 6 0 0.396580 9.854023 4.352546 19 6 0 1.686342 10.264956 4.332873 20 6 0 2.694053 9.394442 4.473605 21 6 0 3.120397 7.537276 6.307377 22 6 0 2.339100 6.871210 7.369668 23 6 0 1.068040 5.464928 8.880158 24 6 0 1.346595 6.719945 9.346406 25 6 0 0.942619 7.281768 10.650070 26 6 0 0.409570 6.470486 11.659735 27 6 0 0.023964 7.013124 12.874821 28 6 0 0.173804 8.386754 13.098868 29 6 0 0.711871 9.207152 12.101306 30 6 0 1.091864 8.653211 10.888947 31 6 0 -0.222057 8.953557 14.356580 32 1 0 4.140586 5.702635 0.372679 33 1 0 5.982635 8.833459 2.414490 34 1 0 0.856278 6.508205 4.715127 35 1 0 -0.442628 10.492086 4.624756 36 1 0 3.766572 8.309377 6.712132 37 1 0 0.510210 4.672852 9.357708 38 1 0 0.301851 5.402407 11.507375 39 1 0 -0.386458 6.377738 13.651169 40 1 0 0.828581 10.270476 12.277019 41 1 0 1.508910 9.282349 10.111894 42 1 0 5.361582 8.118943 4.807355 43 1 0 5.603860 6.362673 4.907881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229617 0.000000 3 F 5.949959 5.304368 0.000000 4 O 2.854369 4.919997 4.232108 0.000000 5 H 3.745911 5.077688 4.343617 0.978021 0.000000 6 N 7.611234 6.967277 4.048322 4.816692 4.108553 7 N 5.598106 5.954202 4.027627 2.744973 1.927817 8 N 5.648547 6.164433 2.987661 2.949730 2.510228 9 N 2.566247 5.587128 5.270905 4.211311 5.162763 10 N 9.354018 11.582951 12.165305 11.763927 12.726496 11 C 6.850074 6.452796 4.489059 4.014823 3.157243 12 C 6.914098 6.764534 3.023121 4.249068 3.759570 13 C 4.685740 6.135170 2.785779 2.416355 2.488765 14 C 3.358689 4.913136 2.985492 1.375151 1.905477 15 C 3.723771 3.689666 2.414871 2.490285 2.933900 16 C 3.612795 2.338418 3.611812 2.802062 3.142717 17 C 4.724143 1.343247 4.000297 4.126232 4.356220 18 C 5.642012 2.402799 3.561325 5.045000 5.309821 19 C 5.842719 3.592788 2.339821 4.874908 5.119866 20 C 5.124274 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872094 3.225233 2.398608 3.203458 22 C 1.742210 5.013665 4.638864 2.912928 3.868703 23 C 1.714175 6.005182 7.030219 4.523076 5.440803 24 C 2.542454 6.113882 6.597541 4.952419 5.915277 25 C 3.988950 7.097462 7.629331 6.409299 7.373515 26 C 4.704784 8.064039 8.977454 7.375121 8.331299 27 C 6.080029 9.110972 10.008648 8.709574 9.670551 28 C 6.765881 9.304286 9.874181 9.180376 10.144015 29 C 6.299479 8.491471 8.672710 8.434109 9.383622 30 C 4.982988 7.358833 7.467237 7.048848 7.997615 31 C 8.196649 10.546438 11.124754 10.608455 11.571503 32 H 7.363330 6.705797 5.453963 4.593744 3.651419 33 H 7.417266 7.261161 2.767649 4.940300 4.603870 34 H 3.020668 2.591157 4.493314 2.425174 2.778111 35 H 6.287174 2.660311 4.490245 6.026173 6.334291 36 H 3.732912 5.618053 2.995897 3.325779 4.055102 37 H 2.445763 6.606329 8.069460 5.293594 6.157236 38 H 4.432043 8.174255 9.334616 7.230857 8.160635 39 H 6.776564 9.925179 11.030110 9.501263 10.452808 40 H 7.123159 8.894736 8.797372 9.049818 9.978160 41 H 4.920532 6.859786 6.528995 6.602163 7.518883 42 H 5.269700 6.508432 2.254372 3.352143 3.524805 43 H 4.697698 6.961444 3.828023 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618409 6.149569 0.000000 10 N 15.665459 14.235331 13.682961 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400108 12 C 1.323194 2.200122 1.340159 7.188085 14.596291 13 C 3.609606 2.432523 1.452940 4.917902 12.382527 14 C 4.478255 2.869541 2.437420 3.778570 11.382356 15 C 4.910338 3.726490 3.280991 3.577470 10.925810 16 C 5.525768 4.200926 4.192556 3.977548 11.034935 17 C 6.098527 5.142246 5.120007 4.764497 11.225903 18 C 6.359764 5.811028 5.489283 5.029904 11.069219 19 C 5.629104 5.334689 4.735782 4.991530 11.295087 20 C 4.744832 4.252473 3.528427 4.468584 11.369720 21 C 5.769968 4.327319 3.756563 2.409137 9.955583 22 C 7.077920 5.392148 5.045395 1.301677 8.877464 23 C 9.189878 7.256632 7.183227 2.307307 7.767047 24 C 9.292855 7.566017 7.256957 1.377057 6.865349 25 C 10.617958 8.979139 8.586941 2.459719 5.389567 26 C 11.798941 10.040424 9.745757 3.737203 4.831671 27 C 13.031117 11.342164 10.983386 4.876945 3.509229 28 C 13.200970 11.689026 11.194540 5.074825 2.595166 29 C 12.165523 10.800686 10.209799 4.230154 3.509775 30 C 10.840116 9.427251 8.869308 2.846658 4.832414 31 C 14.558295 13.094837 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146066 33 H 2.151143 3.228109 2.128609 7.335670 14.520011 34 H 5.849445 4.196172 4.458599 4.073019 11.134476 35 H 7.388216 6.890938 6.573336 5.481304 10.802880 36 H 6.017292 4.873334 4.030270 2.576578 9.736078 37 H 10.051685 8.035447 8.076282 3.350257 7.729695 38 H 11.845975 9.956119 9.789086 4.091142 5.632943 39 H 13.942455 12.180186 11.882169 5.839039 3.491989 40 H 12.478341 11.273560 10.588468 4.862992 3.493080 41 H 10.061592 8.801471 8.150107 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967143 12.172042 43 H 4.155994 2.792316 2.085212 5.150360 12.513562 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612586 1.517844 0.000000 15 C 4.644955 4.113911 2.695957 1.577708 0.000000 16 C 5.021615 5.027126 3.890894 2.589624 1.476315 17 C 5.725983 5.711804 4.984416 3.826514 2.448320 18 C 6.289911 5.844747 5.306064 4.376215 2.812313 19 C 5.789536 4.943439 4.520922 3.906188 2.442496 20 C 4.864308 3.896217 3.188051 2.689843 1.467196 21 C 5.469969 4.785518 2.599136 1.467057 1.586588 22 C 6.606101 6.171732 3.887825 2.619373 2.679696 23 C 8.505248 8.404515 6.089243 4.792491 4.887785 24 C 8.791399 8.375728 6.050998 4.834616 4.712712 25 C 10.188741 9.646697 7.336807 6.189785 5.937511 26 C 11.279649 10.865039 8.500528 7.333146 7.178853 27 C 12.569213 12.057789 9.711621 8.584612 8.344291 28 C 12.872227 12.166003 9.907438 8.852444 8.462437 29 C 11.937534 11.099076 8.936282 7.939742 7.447112 30 C 10.574422 9.795794 7.607485 6.570256 6.118068 31 C 14.267237 13.502439 11.269550 10.247526 9.816377 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061977 4.424970 34 H 5.110598 5.455574 4.160106 2.758247 2.217531 35 H 7.341215 6.891653 6.352957 5.386903 3.813215 36 H 5.941800 4.880687 2.756761 2.175211 2.211893 37 H 9.280214 9.329023 7.030972 5.733316 5.866129 38 H 11.216719 10.978598 8.584638 7.387069 7.378410 39 H 13.423548 12.993922 10.616245 9.476019 9.294187 40 H 12.358489 11.378608 9.331398 8.420108 7.825735 41 H 9.895276 8.989956 6.913641 5.949695 5.388371 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353788 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741736 4.075274 3.659975 2.644532 22 C 3.097983 4.146979 4.666217 4.600622 3.857443 23 C 4.748958 5.608752 6.341473 6.640811 6.123945 24 C 4.808882 5.543903 5.971901 6.149638 5.719507 25 C 6.040137 6.588683 6.824475 7.025632 6.758671 26 C 7.157957 7.707501 8.052546 8.349314 8.087573 27 C 8.343445 8.780450 8.991035 9.289929 9.131291 28 C 8.570336 8.887705 8.871339 9.091649 9.042248 29 C 7.671797 7.947245 7.782103 7.900449 7.883270 30 C 6.365395 6.746699 6.682058 6.777406 6.653799 31 C 9.925133 10.165432 10.063510 10.287684 10.313645 32 H 5.546278 6.172332 6.862284 6.520829 5.704339 33 H 5.512584 6.112408 6.000136 4.918080 3.920386 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326625 36 H 3.477823 4.395637 4.394362 3.716519 2.708997 37 H 5.579949 6.385127 7.204796 7.609460 7.135618 38 H 7.262233 7.902785 8.427184 8.776940 8.434032 39 H 9.229294 9.676627 9.958017 10.307163 10.139908 40 H 8.128727 8.299269 7.947159 7.990322 8.070979 41 H 5.772486 6.113107 5.893571 5.864647 5.762589 42 H 4.309330 5.251266 5.279072 4.282277 2.975567 43 H 4.676043 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493004 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453521 10.878668 33 H 5.002706 6.455971 8.792333 8.602980 9.779279 34 H 2.953046 3.062208 4.298924 4.661972 5.985766 35 H 4.925166 5.327597 6.757431 6.302725 6.966309 36 H 1.085130 2.130341 4.480324 3.914330 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485144 3.744677 4.035373 2.679222 2.147707 42 H 2.758861 4.154236 6.485833 6.219349 7.373291 43 H 3.083159 4.120396 6.095785 6.160556 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227528 13.597637 12.712136 11.339863 33 H 11.050668 12.175299 12.169552 11.034265 9.786141 34 H 6.959062 8.217560 8.618690 7.865164 6.540076 35 H 8.148032 8.965738 8.753456 7.673508 6.706431 36 H 6.255378 7.325716 7.328326 6.259424 4.971727 37 H 2.922489 4.252457 5.282283 5.303572 4.304215 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613648 9.736375 9.784372 8.718126 7.449946 43 H 8.519378 9.748356 10.033677 9.152485 7.834400 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458311 4.167036 0.000000 34 H 10.005006 5.503860 6.081059 0.000000 35 H 9.855157 7.875585 6.994307 4.191257 0.000000 36 H 8.646485 6.864666 4.863674 3.962582 5.180610 37 H 6.621885 9.745297 9.770689 5.004182 7.561231 38 H 4.582915 11.781658 11.257175 6.903970 8.592411 39 H 2.675720 14.045219 13.147581 9.022985 9.920038 40 H 2.676320 13.173756 11.220462 8.446162 7.760297 41 H 4.595836 10.704782 8.914356 6.103023 5.948163 42 H 11.093299 5.195741 2.573334 4.785473 6.273277 43 H 11.398767 4.810912 3.530617 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591595 2.279634 0.000000 39 H 8.314393 4.705790 2.453751 0.000000 40 H 6.591333 6.321165 4.956600 4.303257 0.000000 41 H 4.195485 4.776365 4.296313 4.955367 2.475280 42 H 2.491685 7.491133 8.824438 10.690407 8.998504 43 H 3.228096 6.971494 8.519785 10.598548 9.611368 41 42 43 41 H 0.000000 42 H 6.658432 0.000000 43 H 7.237048 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194472317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852978960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2837. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2837. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2012 732. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001350 -0.000000243 -0.000000099 2 9 -0.000000240 -0.000001622 0.000000059 3 9 -0.000001108 0.000001147 -0.000000006 4 8 0.000001073 0.000000717 -0.000000027 5 1 0.000001222 0.000000772 -0.000000171 6 7 0.000000012 0.000001923 0.000000183 7 7 0.000000724 0.000001366 -0.000000206 8 7 0.000000238 0.000001857 0.000000028 9 7 0.000000058 -0.000000169 -0.000000071 10 7 -0.000000976 -0.000001958 0.000000122 11 6 0.000000597 0.000001632 -0.000000166 12 6 -0.000000091 0.000002161 -0.000000139 13 6 0.000000191 0.000001681 0.000000043 14 6 0.000000186 0.000000823 -0.000000096 15 6 -0.000000138 0.000000236 -0.000000052 16 6 -0.000000039 -0.000000495 -0.000000027 17 6 -0.000000519 -0.000000995 0.000000081 18 6 -0.000001175 -0.000000799 0.000000195 19 6 -0.000001672 -0.000000167 0.000000171 20 6 -0.000001117 0.000000453 0.000000113 21 6 0.000000065 0.000000545 0.000000046 22 6 0.000000426 0.000000122 -0.000000054 23 6 0.000001211 -0.000000737 -0.000000097 24 6 0.000000484 -0.000000579 -0.000000036 25 6 0.000000212 -0.000000894 0.000000010 26 6 0.000000703 -0.000001212 -0.000000001 27 6 0.000000439 -0.000001407 -0.000000003 28 6 -0.000000427 -0.000001425 0.000000117 29 6 -0.000000952 -0.000001158 0.000000128 30 6 -0.000000609 -0.000000765 0.000000075 31 6 -0.000000628 -0.000001753 -0.000000037 32 1 0.000000988 0.000001445 -0.000000112 33 1 -0.000000713 0.000002357 0.000000040 34 1 0.000000587 -0.000000620 -0.000000066 35 1 -0.000001624 -0.000001345 0.000000197 36 1 -0.000000396 0.000000901 0.000000038 37 1 0.000001627 -0.000001061 -0.000000118 38 1 0.000001311 -0.000001315 -0.000000090 39 1 0.000000777 -0.000001785 -0.000000028 40 1 -0.000001504 -0.000001016 0.000000126 41 1 -0.000000953 -0.000000523 0.000000059 42 1 -0.000000303 0.000001903 -0.000000012 43 1 0.000000698 0.000002001 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000078 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 117 DE= 3.77D-11 DEPred=-7.92D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00193 0.00266 0.00801 0.01046 Eigenvalues --- 0.01190 0.01334 0.01548 0.01576 0.01803 Eigenvalues --- 0.01854 0.01893 0.01938 0.02042 0.02070 Eigenvalues --- 0.02103 0.02148 0.02153 0.02164 0.02192 Eigenvalues --- 0.02202 0.02212 0.02236 0.02271 0.02342 Eigenvalues --- 0.02454 0.02507 0.02562 0.02609 0.02655 Eigenvalues --- 0.02876 0.03596 0.04705 0.05277 0.05663 Eigenvalues --- 0.05864 0.06369 0.06550 0.07040 0.07609 Eigenvalues --- 0.08251 0.08866 0.09526 0.10063 0.12468 Eigenvalues --- 0.12785 0.14211 0.15703 0.15900 0.15960 Eigenvalues --- 0.15999 0.16004 0.16021 0.16072 0.16162 Eigenvalues --- 0.16649 0.17599 0.18183 0.20164 0.21334 Eigenvalues --- 0.21961 0.22313 0.22841 0.22986 0.23828 Eigenvalues --- 0.24164 0.24278 0.24336 0.24927 0.24987 Eigenvalues --- 0.25017 0.25552 0.25979 0.26842 0.28321 Eigenvalues --- 0.28655 0.29610 0.30250 0.31371 0.31747 Eigenvalues --- 0.32339 0.33288 0.34409 0.34779 0.35002 Eigenvalues --- 0.35046 0.35233 0.35275 0.35377 0.35402 Eigenvalues --- 0.35432 0.35516 0.35670 0.35762 0.35782 Eigenvalues --- 0.35991 0.36059 0.36492 0.40290 0.41009 Eigenvalues --- 0.42301 0.42504 0.42722 0.45824 0.46466 Eigenvalues --- 0.46650 0.47855 0.48265 0.48819 0.49911 Eigenvalues --- 0.50646 0.51103 0.52288 0.53280 0.53716 Eigenvalues --- 0.56064 0.56732 0.57577 0.58566 0.63567 Eigenvalues --- 0.66103 0.69142 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.82333485D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35707 0.64293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.838740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728614 5.240401 7.314386 2 9 0 -1.080662 8.017053 3.887018 3 9 0 3.943564 9.708293 4.068746 4 8 0 3.113810 5.632459 4.849649 5 1 0 3.281609 5.418361 3.910217 6 7 0 5.204557 7.488150 0.927169 7 7 0 4.348018 6.049879 2.433586 8 7 0 4.956685 7.084301 3.061660 9 7 0 2.067633 7.504434 8.474061 10 7 0 -0.542175 9.411712 15.373003 11 6 0 4.520785 6.341031 1.156789 12 6 0 5.456314 7.929048 2.149081 13 6 0 4.961085 7.153310 4.512953 14 6 0 3.563054 6.915952 5.054265 15 6 0 2.450655 8.030450 4.956262 16 6 0 1.092887 7.559604 4.618204 17 6 0 0.153844 8.435507 4.211367 18 6 0 0.396564 9.854025 4.352615 19 6 0 1.686327 10.264949 4.332906 20 6 0 2.694044 9.394436 4.473589 21 6 0 3.120397 7.537279 6.307369 22 6 0 2.339102 6.871213 7.369661 23 6 0 1.068045 5.464929 8.880155 24 6 0 1.346597 6.719947 9.346400 25 6 0 0.942619 7.281771 10.650063 26 6 0 0.409574 6.470488 11.659729 27 6 0 0.023966 7.013126 12.874814 28 6 0 0.173798 8.386758 13.098858 29 6 0 0.711860 9.207157 12.101294 30 6 0 1.091857 8.653215 10.888937 31 6 0 -0.222068 8.953561 14.356567 32 1 0 4.140582 5.702654 0.372668 33 1 0 5.982720 8.833417 2.414493 34 1 0 0.856274 6.508198 4.715118 35 1 0 -0.442632 10.492083 4.624867 36 1 0 3.766571 8.309380 6.712123 37 1 0 0.510217 4.672852 9.357706 38 1 0 0.301862 5.402408 11.507372 39 1 0 -0.386454 6.377740 13.651164 40 1 0 0.828564 10.270482 12.277005 41 1 0 1.508900 9.282354 10.111882 42 1 0 5.361575 8.118949 4.807349 43 1 0 5.603861 6.362681 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229596 0.000000 3 F 5.949978 5.304353 0.000000 4 O 2.854366 4.920014 4.232106 0.000000 5 H 3.745909 5.077710 4.343596 0.978022 0.000000 6 N 7.611248 6.967382 4.048289 4.816707 4.108568 7 N 5.598102 5.954226 4.027570 2.744972 1.927818 8 N 5.648548 6.164479 2.987637 2.949735 2.510236 9 N 2.566246 5.587083 5.270950 4.211310 5.162761 10 N 9.354016 11.582872 12.165363 11.763927 12.726494 11 C 6.850081 6.452860 4.489001 4.014831 3.157253 12 C 6.914112 6.764631 3.023117 4.249084 3.759586 13 C 4.685736 6.135190 2.785786 2.416356 2.488771 14 C 3.358688 4.913144 2.985499 1.375151 1.905475 15 C 3.723770 3.689669 2.414874 2.490282 2.933889 16 C 3.612789 2.338419 3.611804 2.802068 3.142717 17 C 4.724122 1.343247 4.000287 4.126243 4.356234 18 C 5.641983 2.402800 3.561323 5.045006 5.309831 19 C 5.842696 3.592782 2.339822 4.874905 5.119864 20 C 5.124274 4.060745 1.350446 3.803957 4.058545 21 C 2.868238 4.872081 3.225266 2.398610 3.203457 22 C 1.742210 5.013635 4.638897 2.912927 3.868701 23 C 1.714175 6.005139 7.030249 4.523074 5.440801 24 C 2.542453 6.113831 6.597581 4.952417 5.915275 25 C 3.988949 7.097400 7.629378 6.409298 7.373513 26 C 4.704783 8.063976 8.977499 7.375119 8.331296 27 C 6.080027 9.110903 10.008697 8.709572 9.670548 28 C 6.765879 9.304211 9.874235 9.180375 10.144012 29 C 6.299478 8.491397 8.672766 8.434108 9.383620 30 C 4.982988 7.358764 7.467290 7.048848 7.997613 31 C 8.196648 10.546360 11.124809 10.608454 11.571501 32 H 7.363336 6.705854 5.453893 4.593751 3.651426 33 H 7.417286 7.261277 2.767692 4.940320 4.603889 34 H 3.020675 2.591161 4.493302 2.425177 2.778103 35 H 6.287129 2.660316 4.490247 6.026173 6.334300 36 H 3.732910 5.618037 2.995952 3.325780 4.055102 37 H 2.445764 6.606285 8.069488 5.293593 6.157235 38 H 4.432042 8.174199 9.334656 7.230854 8.160631 39 H 6.776562 9.925111 11.030157 9.501260 10.452805 40 H 7.123158 8.894660 8.797432 9.049819 9.978158 41 H 4.920532 6.859720 6.529051 6.602164 7.518882 42 H 5.269695 6.508442 2.254397 3.352144 3.524810 43 H 4.697691 6.961462 3.828036 2.595567 2.698135 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186455 1.354614 0.000000 9 N 8.172890 6.618400 6.149571 0.000000 10 N 15.665477 14.235323 13.682963 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400111 12 C 1.323194 2.200122 1.340159 7.188103 14.596311 13 C 3.609605 2.432525 1.452940 4.917898 12.382526 14 C 4.478266 2.869531 2.437422 3.778571 11.382358 15 C 4.910362 3.726465 3.280992 3.577472 10.925814 16 C 5.525819 4.200918 4.192575 3.977537 11.034919 17 C 6.098618 5.142258 5.120046 4.764456 11.225843 18 C 6.359861 5.811040 5.489321 5.029847 11.069139 19 C 5.629174 5.334682 4.735804 4.991493 11.295042 20 C 4.744860 4.252447 3.528430 4.468587 11.369725 21 C 5.769982 4.327309 3.756564 2.409138 9.955585 22 C 7.077934 5.392140 5.045396 1.301677 8.877465 23 C 9.189894 7.256628 7.183229 2.307308 7.767045 24 C 9.292870 7.566010 7.256958 1.377058 6.865349 25 C 10.617974 8.979131 8.586943 2.459720 5.389567 26 C 11.798955 10.040417 9.745757 3.737203 4.831669 27 C 13.031132 11.342156 10.983386 4.876944 3.509228 28 C 13.200987 11.689018 11.194541 5.074826 2.595166 29 C 12.165541 10.800677 10.209801 4.230155 3.509777 30 C 10.840134 9.427242 8.869310 2.846658 4.832415 31 C 14.558311 13.094829 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131398 8.554303 16.146064 33 H 2.151142 3.228110 2.128610 7.335698 14.520044 34 H 5.849481 4.196156 4.458609 4.073024 11.134477 35 H 7.388324 6.890952 6.573373 5.481220 10.802757 36 H 6.017302 4.873326 4.030270 2.576578 9.736081 37 H 10.051701 8.035444 8.076284 3.350258 7.729691 38 H 11.845988 9.956113 9.789085 4.091141 5.632941 39 H 13.942469 12.180179 11.882169 5.839039 3.491986 40 H 12.478360 11.273550 10.588471 4.862993 3.493081 41 H 10.061611 8.801461 8.150110 2.481056 5.648278 42 H 3.934255 3.308036 2.069267 4.967138 12.172040 43 H 4.155986 2.792335 2.085213 5.150352 12.513555 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481021 2.536713 0.000000 14 C 4.054394 3.612602 1.517844 0.000000 15 C 4.644952 4.113944 2.695952 1.577702 0.000000 16 C 5.021634 5.027182 3.890901 2.589626 1.476317 17 C 5.726033 5.711892 4.984431 3.826517 2.448321 18 C 6.289963 5.844841 5.306074 4.376213 2.812312 19 C 5.789561 4.943514 4.520924 3.906181 2.442489 20 C 4.864302 3.896259 3.188051 2.689841 1.467197 21 C 5.469970 4.785536 2.599133 1.467059 1.586588 22 C 6.606105 6.171749 3.887821 2.619374 2.679696 23 C 8.505255 8.404531 6.089240 4.792491 4.887786 24 C 8.791404 8.375745 6.050994 4.834617 4.712714 25 C 10.188745 9.646715 7.336803 6.189786 5.937513 26 C 11.279653 10.865055 8.500524 7.333146 7.178856 27 C 12.569217 12.057805 9.711617 8.584612 8.344293 28 C 12.872230 12.166022 9.907435 8.852446 8.462441 29 C 11.937537 11.099097 8.936281 7.939744 7.447115 30 C 10.574424 9.795815 7.607483 6.570258 6.118071 31 C 14.267240 13.502458 11.269548 10.247528 9.816380 32 H 1.080243 3.137455 4.463137 4.870625 5.411453 33 H 3.151359 1.079551 2.875766 4.062001 4.425023 34 H 5.110606 5.455615 4.160110 2.758249 2.217533 35 H 7.341275 6.891752 6.352959 5.386894 3.813210 36 H 5.941799 4.880700 2.756757 2.175214 2.211896 37 H 9.280222 9.329039 7.030970 5.733316 5.866130 38 H 11.216724 10.978611 8.584632 7.387068 7.378411 39 H 13.423552 12.993937 10.616241 9.476019 9.294189 40 H 12.358491 11.378630 9.331398 8.420111 7.825739 41 H 9.895278 8.989979 6.913640 5.949697 5.388375 42 H 4.146627 2.666726 1.086057 2.177809 2.916070 43 H 3.904387 3.175889 1.092807 2.119535 3.567423 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412420 1.446049 0.000000 19 C 2.784324 2.389588 1.353785 0.000000 20 C 2.439513 2.727804 2.346118 1.339059 0.000000 21 C 2.639048 3.741720 4.075247 3.659952 2.644534 22 C 3.097975 4.146949 4.666175 4.600591 3.857444 23 C 4.748948 5.608715 6.341425 6.640779 6.123947 24 C 4.808870 5.543859 5.971842 6.149600 5.719510 25 C 6.040123 6.588633 6.824406 7.025590 6.758674 26 C 7.157944 7.707451 8.052479 8.349273 8.087576 27 C 8.343430 8.780396 8.990963 9.289886 9.131294 28 C 8.570320 8.887647 8.871261 9.091603 9.042252 29 C 7.671782 7.947186 7.782023 7.900402 7.883274 30 C 6.365381 6.746644 6.681982 6.777360 6.653803 31 C 9.925117 10.165372 10.063429 10.287638 10.313648 32 H 5.546286 6.172372 6.862327 6.520843 5.704321 33 H 5.512660 6.112519 6.000258 4.918190 3.920461 34 H 1.082050 2.112273 3.396660 3.866297 3.430175 35 H 3.310181 2.180888 1.088803 2.160856 3.326628 36 H 3.477822 4.395621 4.394332 3.716495 2.709003 37 H 5.579939 6.385091 7.204749 7.609428 7.135619 38 H 7.262220 7.902739 8.427123 8.776902 8.434033 39 H 9.229280 9.676574 9.957946 10.307121 10.139911 40 H 8.128712 8.299210 7.947076 7.990275 8.070983 41 H 5.772472 6.113052 5.893493 5.864600 5.762593 42 H 4.309333 5.251273 5.279072 4.282273 2.975565 43 H 4.676048 5.872344 6.293945 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217080 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093797 4.721053 3.028327 2.508333 1.400622 27 C 7.279695 5.973835 4.409571 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493005 5.522038 4.950442 3.765441 2.422072 30 C 5.133328 4.137204 3.768414 2.486331 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295022 7.319069 9.048444 9.453523 10.878668 33 H 5.002734 6.455997 8.792356 8.603007 9.779307 34 H 2.953053 3.062214 4.298929 4.661976 5.985770 35 H 4.925125 5.327536 6.757360 6.302637 6.966205 36 H 1.085130 2.130340 4.480325 3.914331 4.953590 37 H 4.931788 3.482805 1.080098 2.211392 2.943401 38 H 6.288230 4.840287 2.737373 2.738098 2.162765 39 H 8.220332 6.865089 5.070632 4.653124 3.404455 40 H 6.954096 6.157822 5.889760 4.632829 3.404753 41 H 4.485146 3.744678 4.035373 2.679223 2.147707 42 H 2.758855 4.154231 6.485829 6.219344 7.373286 43 H 3.083153 4.120388 6.095779 6.160548 7.452819 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399825 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597636 12.712134 11.339861 33 H 11.050691 12.175324 12.169582 11.034299 9.786175 34 H 6.959065 8.217562 8.618692 7.865165 6.540079 35 H 8.147931 8.965628 8.753337 7.673386 6.706315 36 H 6.255378 7.325717 7.328328 6.259427 4.971729 37 H 2.922487 4.252454 5.282280 5.303570 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402103 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736370 9.784369 8.718123 7.449942 43 H 8.519369 9.748347 10.033669 9.152478 7.834393 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458342 4.167037 0.000000 34 H 10.005007 5.503858 6.081116 0.000000 35 H 9.855034 7.875639 6.994433 4.191259 0.000000 36 H 8.646487 6.864663 4.863698 3.962589 5.180562 37 H 6.621882 9.745304 9.770711 5.004185 7.561160 38 H 4.582915 11.781661 11.257194 6.903974 8.592319 39 H 2.675720 14.045221 13.147604 9.022987 9.919930 40 H 2.676319 13.173752 11.220500 8.446164 7.760172 41 H 4.595836 10.704779 8.914394 6.103026 5.948047 42 H 11.093296 5.195740 2.573334 4.785474 6.273268 43 H 11.398760 4.810926 3.530591 4.753726 7.327492 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591594 2.279632 0.000000 39 H 8.314393 4.705787 2.453751 0.000000 40 H 6.591336 6.321163 4.956601 4.303257 0.000000 41 H 4.195488 4.776364 4.296314 4.955367 2.475280 42 H 2.491679 7.491129 8.824432 10.690402 8.998502 43 H 3.228088 6.971488 8.519774 10.598539 9.611364 41 42 43 41 H 0.000000 42 H 6.658430 0.000000 43 H 7.237043 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197669870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856176436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000009 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2231 211. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000967 -0.000000517 -0.000000294 2 9 -0.000000394 -0.000001824 0.000000059 3 9 -0.000001300 0.000001181 0.000000379 4 8 0.000001181 0.000000249 -0.000000523 5 1 0.000001079 0.000000810 0.000000069 6 7 0.000000287 0.000002282 -0.000000820 7 7 0.000000905 0.000001430 0.000000277 8 7 0.000000383 0.000001590 -0.000000458 9 7 -0.000000136 -0.000000030 0.000000098 10 7 -0.000001004 -0.000001784 0.000000232 11 6 0.000000701 0.000001827 0.000000496 12 6 -0.000000731 0.000001692 0.000000214 13 6 0.000000046 0.000001599 -0.000000183 14 6 0.000000644 0.000001335 -0.000000044 15 6 -0.000000387 0.000000064 0.000000142 16 6 0.000000012 -0.000000207 0.000000146 17 6 -0.000000279 -0.000000808 -0.000000013 18 6 -0.000001565 -0.000001072 0.000000127 19 6 -0.000001249 0.000000119 -0.000000087 20 6 -0.000001005 0.000000437 0.000000109 21 6 -0.000000075 0.000000267 0.000000179 22 6 0.000000522 0.000000015 0.000000139 23 6 0.000001547 -0.000000657 -0.000000269 24 6 0.000000556 -0.000000386 -0.000000062 25 6 0.000000165 -0.000000613 -0.000000041 26 6 0.000000769 -0.000001278 -0.000000238 27 6 0.000000284 -0.000001136 0.000000349 28 6 -0.000000393 -0.000001534 -0.000000102 29 6 -0.000000982 -0.000000940 0.000000428 30 6 -0.000000554 -0.000001225 -0.000000096 31 6 -0.000000613 -0.000002002 0.000000010 32 1 0.000001043 0.000001500 -0.000000100 33 1 -0.000000810 0.000002358 0.000000033 34 1 0.000000577 -0.000000587 -0.000000030 35 1 -0.000001517 -0.000001319 0.000000192 36 1 -0.000000420 0.000000974 -0.000000106 37 1 0.000001693 -0.000001075 -0.000000208 38 1 0.000001267 -0.000001255 -0.000000076 39 1 0.000000760 -0.000001746 -0.000000086 40 1 -0.000001454 -0.000001112 0.000000128 41 1 -0.000000908 -0.000000517 0.000000048 42 1 -0.000000347 0.000001907 0.000000025 43 1 0.000000736 0.000001988 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000131 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 118 DE= 1.87D-10 DEPred=-3.84D-11 R=-4.88D+00 Trust test=-4.88D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00142 0.00303 0.00888 0.01060 Eigenvalues --- 0.01226 0.01516 0.01578 0.01590 0.01803 Eigenvalues --- 0.01863 0.01891 0.01983 0.02046 0.02082 Eigenvalues --- 0.02105 0.02150 0.02160 0.02185 0.02201 Eigenvalues --- 0.02210 0.02220 0.02236 0.02287 0.02362 Eigenvalues --- 0.02454 0.02512 0.02597 0.02615 0.02772 Eigenvalues --- 0.02890 0.03656 0.04772 0.05304 0.05537 Eigenvalues --- 0.05831 0.06308 0.06593 0.07240 0.07621 Eigenvalues --- 0.08281 0.08929 0.09515 0.10152 0.12587 Eigenvalues --- 0.12930 0.14354 0.15727 0.15902 0.15964 Eigenvalues --- 0.16001 0.16008 0.16023 0.16079 0.16157 Eigenvalues --- 0.16653 0.17718 0.18253 0.20119 0.21357 Eigenvalues --- 0.21972 0.22331 0.22867 0.22975 0.23865 Eigenvalues --- 0.24188 0.24301 0.24553 0.24920 0.25009 Eigenvalues --- 0.25054 0.25567 0.25978 0.27091 0.28323 Eigenvalues --- 0.28567 0.29890 0.30555 0.31229 0.31861 Eigenvalues --- 0.32353 0.33289 0.34435 0.34803 0.35002 Eigenvalues --- 0.35070 0.35233 0.35261 0.35372 0.35405 Eigenvalues --- 0.35432 0.35522 0.35690 0.35758 0.35782 Eigenvalues --- 0.35992 0.36060 0.36529 0.40415 0.41237 Eigenvalues --- 0.42362 0.42548 0.43076 0.45834 0.46634 Eigenvalues --- 0.46698 0.47858 0.48646 0.48957 0.50059 Eigenvalues --- 0.50622 0.51097 0.52402 0.53270 0.53643 Eigenvalues --- 0.55808 0.56747 0.57580 0.58614 0.63544 Eigenvalues --- 0.66439 0.69454 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.89149032D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76545 0.23455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98142 0.00000 0.00000 0.00001 0.00002 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78984 -0.00000 -0.00000 -0.00001 -0.00001 2.78983 R24 2.77260 0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99821 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73264 -0.00000 -0.00000 -0.00000 -0.00001 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00001 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53045 0.00000 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-3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.437515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728657 5.240374 7.314408 2 9 0 -1.080623 8.017105 3.887016 3 9 0 3.943636 9.708296 4.068857 4 8 0 3.113792 5.632456 4.849638 5 1 0 3.281585 5.418362 3.910204 6 7 0 5.204469 7.488170 0.927150 7 7 0 4.347994 6.049863 2.433570 8 7 0 4.956659 7.084285 3.061642 9 7 0 2.067650 7.504419 8.474068 10 7 0 -0.542249 9.411732 15.372967 11 6 0 4.520722 6.341036 1.156773 12 6 0 5.456249 7.929055 2.149063 13 6 0 4.961089 7.153275 4.512936 14 6 0 3.563064 6.915935 5.054270 15 6 0 2.450678 8.030462 4.956299 16 6 0 1.092907 7.559637 4.618240 17 6 0 0.153886 8.435549 4.211371 18 6 0 0.396625 9.854063 4.352597 19 6 0 1.686394 10.264977 4.332913 20 6 0 2.694093 9.394446 4.473636 21 6 0 3.120432 7.537253 6.307385 22 6 0 2.339133 6.871190 7.369677 23 6 0 1.068084 5.464906 8.880174 24 6 0 1.346618 6.719931 9.346409 25 6 0 0.942621 7.281762 10.650064 26 6 0 0.409642 6.470471 11.659758 27 6 0 0.024013 7.013116 12.874833 28 6 0 0.173760 8.386762 13.098840 29 6 0 0.711757 9.207171 12.101249 30 6 0 1.091775 8.653222 10.888901 31 6 0 -0.222126 8.953573 14.356540 32 1 0 4.140511 5.702664 0.372652 33 1 0 5.982643 8.833430 2.414475 34 1 0 0.856272 6.508238 4.715172 35 1 0 -0.442569 10.492139 4.624815 36 1 0 3.766626 8.309338 6.712139 37 1 0 0.510258 4.672829 9.357727 38 1 0 0.302001 5.402379 11.507429 39 1 0 -0.386354 6.377723 13.651205 40 1 0 0.828395 10.270507 12.276931 41 1 0 1.508768 9.282367 10.111825 42 1 0 5.361605 8.118900 4.807340 43 1 0 5.603856 6.362625 4.907842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229657 0.000000 3 F 5.949963 5.304373 0.000000 4 O 2.854368 4.919991 4.232107 0.000000 5 H 3.745913 5.077683 4.343617 0.978021 0.000000 6 N 7.611237 6.967278 4.048330 4.816692 4.108552 7 N 5.598104 5.954194 4.027629 2.744971 1.927815 8 N 5.648541 6.164428 2.987662 2.949728 2.510225 9 N 2.566248 5.587085 5.270891 4.211313 5.162764 10 N 9.354017 11.582829 12.165280 11.763930 12.726494 11 C 6.850077 6.452791 4.489064 4.014822 3.157241 12 C 6.914096 6.764534 3.023128 4.249068 3.759569 13 C 4.685728 6.135167 2.785776 2.416354 2.488763 14 C 3.358687 4.913134 2.985490 1.375151 1.905477 15 C 3.723787 3.689666 2.414871 2.490288 2.933903 16 C 3.612822 2.338418 3.611815 2.802062 3.142719 17 C 4.724181 1.343248 4.000300 4.126229 4.356216 18 C 5.642052 2.402799 3.561326 5.044999 5.309816 19 C 5.842751 3.592789 2.339821 4.874908 5.119862 20 C 5.124292 4.060748 1.350447 3.803958 4.058552 21 C 2.868237 4.872095 3.225229 2.398609 3.203458 22 C 1.742211 5.013660 4.638859 2.912929 3.868705 23 C 1.714175 6.005189 7.030215 4.523076 5.440804 24 C 2.542454 6.113848 6.597529 4.952420 5.915278 25 C 3.988950 7.097399 7.629315 6.409301 7.373515 26 C 4.704785 8.064024 8.977438 7.375122 8.331301 27 C 6.080029 9.110932 10.008629 8.709576 9.670553 28 C 6.765879 9.304183 9.874159 9.180378 10.144013 29 C 6.299477 8.491320 8.672686 8.434111 9.383618 30 C 4.982986 7.358692 7.467215 7.048850 7.997612 31 C 8.196648 10.546323 11.124730 10.608457 11.571501 32 H 7.363336 6.705791 5.453969 4.593744 3.651418 33 H 7.417263 7.261164 2.767656 4.940300 4.603869 34 H 3.020689 2.591156 4.493318 2.425175 2.778119 35 H 6.287223 2.660311 4.490245 6.026174 6.334288 36 H 3.732906 5.618055 2.995890 3.325779 4.055101 37 H 2.445763 6.606343 8.069459 5.293595 6.157238 38 H 4.432045 8.174298 9.334601 7.230857 8.160638 39 H 6.776565 9.925169 11.030092 9.501265 10.452811 40 H 7.123156 8.894541 8.797346 9.049820 9.978155 41 H 4.920528 6.859598 6.528971 6.602164 7.518877 42 H 5.269688 6.508430 2.254367 3.352143 3.524804 43 H 4.697678 6.961441 3.828020 2.595564 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149573 0.000000 10 N 15.665456 14.235331 13.682972 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400099 12 C 1.323195 2.200122 1.340159 7.188088 14.596299 13 C 3.609606 2.432523 1.452939 4.917913 12.382554 14 C 4.478257 2.869541 2.437420 3.778571 11.382360 15 C 4.910345 3.726492 3.280993 3.577448 10.925773 16 C 5.525776 4.200927 4.192557 3.977510 11.034861 17 C 6.098527 5.142239 5.120002 4.764460 11.225808 18 C 6.359757 5.811017 5.489275 5.029878 11.069133 19 C 5.629097 5.334679 4.735775 4.991513 11.295029 20 C 4.744834 4.252470 3.528424 4.468567 11.369680 21 C 5.769970 4.327318 3.756562 2.409138 9.955586 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189879 7.256630 7.183225 2.307307 7.767044 24 C 9.292854 7.566016 7.256959 1.377057 6.865349 25 C 10.617957 8.979137 8.586946 2.459720 5.389567 26 C 11.798939 10.040421 9.745754 3.737199 4.831671 27 C 13.031114 11.342162 10.983387 4.876942 3.509229 28 C 13.200968 11.689025 11.194548 5.074826 2.595166 29 C 12.165521 10.800686 10.209815 4.230159 3.509775 30 C 10.840114 9.427251 8.869322 2.846664 4.832414 31 C 14.558292 13.094837 12.565380 6.476619 1.159962 32 H 2.151164 2.100233 3.131396 8.554298 16.146049 33 H 2.151143 3.228109 2.128609 7.335675 14.520027 34 H 5.849461 4.196181 4.458606 4.072973 11.134394 35 H 7.388207 6.890926 6.573328 5.481279 10.802777 36 H 6.017293 4.873333 4.030268 2.576589 9.736099 37 H 10.051687 8.035446 8.076280 3.350257 7.729689 38 H 11.845971 9.956115 9.789074 4.091132 5.632944 39 H 13.942453 12.180184 11.882166 5.839034 3.491988 40 H 12.478340 11.273561 10.588490 4.862999 3.493079 41 H 10.061590 8.801470 8.150128 2.481067 5.648277 42 H 3.934258 3.308037 2.069268 4.967155 12.172075 43 H 4.155992 2.792317 2.085212 5.150381 12.513613 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536713 0.000000 14 C 4.054393 3.612587 1.517843 0.000000 15 C 4.644959 4.113916 2.695958 1.577710 0.000000 16 C 5.021620 5.027132 3.890894 2.589623 1.476314 17 C 5.725978 5.711804 4.984413 3.826512 2.448320 18 C 6.289899 5.844742 5.306062 4.376216 2.812314 19 C 5.789524 4.943433 4.520921 3.906190 2.442498 20 C 4.864306 3.896218 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599136 1.467057 1.586587 22 C 6.606101 6.171734 3.887826 2.619373 2.679692 23 C 8.505248 8.404515 6.089240 4.792489 4.887785 24 C 8.791397 8.375729 6.051004 4.834616 4.712697 25 C 10.188737 9.646701 7.336820 6.189786 5.937487 26 C 11.279647 10.865036 8.500526 7.333142 7.178841 27 C 12.569210 12.057789 9.711627 8.584610 8.344272 28 C 12.872220 12.166010 9.907460 8.852447 8.462404 29 C 11.937525 11.099089 8.936319 7.939749 7.447066 30 C 10.574413 9.795806 7.607520 6.570263 6.118023 31 C 14.267229 13.502447 11.269576 10.247530 9.816341 32 H 1.080243 3.137454 4.463135 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110612 5.455586 4.160107 2.758246 2.217530 35 H 7.341202 6.891647 6.352957 5.386906 3.813216 36 H 5.941799 4.880687 2.756759 2.175210 2.211892 37 H 9.280216 9.329023 7.030968 5.733314 5.866132 38 H 11.216719 10.978587 8.584619 7.387060 7.378411 39 H 13.423546 12.993918 10.616242 9.476015 9.294175 40 H 12.358477 11.378626 9.331448 8.420119 7.825679 41 H 9.895264 8.989974 6.913690 5.949705 5.388312 42 H 4.146628 2.666727 1.086057 2.177809 2.916077 43 H 3.904378 3.175902 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639047 3.741738 4.075282 3.659984 2.644535 22 C 3.097974 4.146977 4.666222 4.600629 3.857443 23 C 4.748957 5.608760 6.341490 6.640826 6.123950 24 C 4.808852 5.543877 5.971886 6.149630 5.719496 25 C 6.040091 6.588633 6.824436 7.025608 6.758649 26 C 7.157940 7.707490 8.052543 8.349313 8.087563 27 C 8.343414 8.780419 8.991013 9.289915 9.131274 28 C 8.570271 8.887625 8.871268 9.091602 9.042214 29 C 7.671705 7.947124 7.781990 7.900374 7.883222 30 C 6.365305 6.746585 6.681954 6.777338 6.653755 31 C 9.925062 10.165342 10.063429 10.287631 10.313607 32 H 5.546283 6.172326 6.862271 6.520817 5.704337 33 H 5.512590 6.112411 6.000134 4.918078 3.920389 34 H 1.082050 2.112272 3.396657 3.866305 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395641 4.394373 3.716531 2.709000 37 H 5.579954 6.385142 7.204819 7.609479 7.135625 38 H 7.262246 7.902817 8.427221 8.776963 8.434035 39 H 9.229279 9.676620 9.958017 10.307163 10.139898 40 H 8.128612 8.299113 7.947007 7.990220 8.070918 41 H 5.772366 6.112950 5.893420 5.864546 5.762527 42 H 4.309329 5.251265 5.279072 4.282278 2.975567 43 H 4.676042 5.872331 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423799 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028332 2.508333 1.400622 27 C 7.279691 5.973832 4.409574 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400068 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453517 10.878660 33 H 5.002707 6.455972 8.792333 8.602984 9.779285 34 H 2.953038 3.062190 4.298912 4.661932 5.985711 35 H 4.925177 5.327608 6.757457 6.302713 6.966268 36 H 1.085131 2.130343 4.480324 3.914337 4.953602 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288219 4.840280 2.737383 2.738097 2.162764 39 H 8.220326 6.865085 5.070638 4.653124 3.404455 40 H 6.954106 6.157826 5.889755 4.632829 3.404753 41 H 4.485158 3.744683 4.035365 2.679222 2.147706 42 H 2.758860 4.154238 6.485830 6.219356 7.373306 43 H 3.083159 4.120399 6.095782 6.160571 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227523 13.597623 12.712116 11.339844 33 H 11.050664 12.175299 12.169565 11.034288 9.786162 34 H 6.959035 8.217519 8.618617 7.865065 6.539980 35 H 8.148036 8.965718 8.753375 7.673374 6.706310 36 H 6.255374 7.325718 7.328344 6.259459 4.971763 37 H 2.922496 4.252459 5.282277 5.303562 4.304205 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407930 3.872091 40 H 3.872535 3.408095 2.156983 1.084044 2.147466 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736380 9.784399 8.718172 7.449989 43 H 8.519381 9.748371 10.033720 9.152550 7.834461 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004928 5.503876 6.081070 0.000000 35 H 9.855062 7.875569 6.994303 4.191256 0.000000 36 H 8.646505 6.864666 4.863674 3.962575 5.180624 37 H 6.621879 9.745300 9.770689 5.004175 7.561263 38 H 4.582916 11.781663 11.257159 6.903977 8.592463 39 H 2.675719 14.045219 13.147575 9.022962 9.920045 40 H 2.676319 13.173730 11.220495 8.446043 7.760112 41 H 4.595836 10.704757 8.914387 6.102901 5.947986 42 H 11.093330 5.195741 2.573333 4.785473 6.273278 43 H 11.398815 4.810912 3.530614 4.753723 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591574 2.279656 0.000000 39 H 8.314386 4.705797 2.453753 0.000000 40 H 6.591380 6.321152 4.956601 4.303256 0.000000 41 H 4.195542 4.776350 4.296313 4.955367 2.475281 42 H 2.491683 7.491129 8.824414 10.690402 8.998567 43 H 3.228095 6.971487 8.519759 10.598549 9.611454 41 42 43 41 H 0.000000 42 H 6.658496 0.000000 43 H 7.237132 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204812073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863318468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000021 0.000038 -0.000024 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2997 2906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2231 211. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001567 -0.000000179 0.000000037 2 9 -0.000000154 -0.000001515 0.000000091 3 9 -0.000001095 0.000001138 -0.000000089 4 8 0.000000904 0.000000804 0.000000079 5 1 0.000001218 0.000000767 -0.000000179 6 7 -0.000000200 0.000001922 0.000000345 7 7 0.000000716 0.000001461 -0.000000312 8 7 0.000000382 0.000001806 0.000000265 9 7 0.000000222 -0.000000153 0.000000032 10 7 -0.000000982 -0.000001992 0.000000094 11 6 0.000000805 0.000001545 -0.000000435 12 6 -0.000000122 0.000002279 -0.000000364 13 6 0.000000360 0.000001773 0.000000023 14 6 0.000000203 0.000000767 0.000000153 15 6 -0.000000210 0.000000263 -0.000000295 16 6 -0.000000022 -0.000000600 -0.000000092 17 6 -0.000000651 -0.000001117 0.000000035 18 6 -0.000001177 -0.000000698 0.000000050 19 6 -0.000001591 -0.000000138 0.000000323 20 6 -0.000001109 0.000000243 0.000000190 21 6 0.000000119 0.000000753 0.000000040 22 6 0.000000303 0.000000130 -0.000000246 23 6 0.000000900 -0.000000743 -0.000000041 24 6 0.000000527 -0.000000728 -0.000000009 25 6 0.000000238 -0.000001042 -0.000000019 26 6 0.000000588 -0.000001257 0.000000093 27 6 0.000000392 -0.000001828 -0.000000196 28 6 -0.000000447 -0.000001317 0.000000150 29 6 -0.000000770 -0.000001086 -0.000000145 30 6 -0.000000529 -0.000000515 0.000000173 31 6 -0.000000617 -0.000001649 0.000000112 32 1 0.000000971 0.000001424 -0.000000079 33 1 -0.000000705 0.000002303 0.000000068 34 1 0.000000615 -0.000000645 -0.000000074 35 1 -0.000001710 -0.000001372 0.000000188 36 1 -0.000000440 0.000000845 0.000000095 37 1 0.000001642 -0.000001013 -0.000000127 38 1 0.000001230 -0.000001245 -0.000000098 39 1 0.000000718 -0.000001787 -0.000000040 40 1 -0.000001435 -0.000000990 0.000000160 41 1 -0.000000933 -0.000000552 0.000000154 42 1 -0.000000273 0.000001868 0.000000019 43 1 0.000000554 0.000002069 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000082 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 119 DE= -5.18D-11 DEPred=-6.44D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00174 0.00289 0.00892 0.01056 Eigenvalues --- 0.01210 0.01509 0.01573 0.01588 0.01802 Eigenvalues --- 0.01864 0.01890 0.01979 0.02055 0.02081 Eigenvalues --- 0.02105 0.02150 0.02160 0.02185 0.02201 Eigenvalues --- 0.02209 0.02217 0.02236 0.02286 0.02354 Eigenvalues --- 0.02455 0.02509 0.02599 0.02609 0.02757 Eigenvalues --- 0.02886 0.03624 0.04747 0.05257 0.05481 Eigenvalues --- 0.05830 0.06293 0.06676 0.07315 0.07621 Eigenvalues --- 0.08281 0.08836 0.09489 0.10078 0.12465 Eigenvalues --- 0.12959 0.14465 0.15710 0.15900 0.15965 Eigenvalues --- 0.16000 0.16007 0.16021 0.16071 0.16159 Eigenvalues --- 0.16688 0.17715 0.18287 0.20098 0.21332 Eigenvalues --- 0.21944 0.22272 0.22866 0.22974 0.23849 Eigenvalues --- 0.24182 0.24311 0.24528 0.24923 0.25010 Eigenvalues --- 0.25042 0.25589 0.25967 0.27104 0.28333 Eigenvalues --- 0.28567 0.29744 0.30552 0.31202 0.31739 Eigenvalues --- 0.32403 0.33293 0.34441 0.34786 0.34999 Eigenvalues --- 0.35048 0.35232 0.35268 0.35374 0.35399 Eigenvalues --- 0.35430 0.35522 0.35669 0.35758 0.35775 Eigenvalues --- 0.35992 0.36059 0.36438 0.40390 0.40758 Eigenvalues --- 0.42294 0.42544 0.43051 0.45821 0.46570 Eigenvalues --- 0.46648 0.47859 0.48643 0.48846 0.50046 Eigenvalues --- 0.50639 0.51092 0.52390 0.53254 0.53532 Eigenvalues --- 0.55804 0.56732 0.57552 0.58554 0.63540 Eigenvalues --- 0.65834 0.68970 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.34069244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53593 0.46407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000048 0.000004 NO Predicted change in Energy=-3.249944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728617 5.240396 7.314392 2 9 0 -1.080635 8.017058 3.886972 3 9 0 3.943599 9.708302 4.068822 4 8 0 3.113804 5.632461 4.849649 5 1 0 3.281609 5.418360 3.910219 6 7 0 5.204503 7.488166 0.927166 7 7 0 4.348029 6.049861 2.433590 8 7 0 4.956675 7.084297 3.061659 9 7 0 2.067636 7.504429 8.474067 10 7 0 -0.542179 9.411714 15.373005 11 6 0 4.520768 6.341025 1.156791 12 6 0 5.456263 7.929065 2.149077 13 6 0 4.961087 7.153301 4.512953 14 6 0 3.563057 6.915948 5.054272 15 6 0 2.450660 8.030458 4.956276 16 6 0 1.092897 7.559615 4.618207 17 6 0 0.153866 8.435516 4.211336 18 6 0 0.396588 9.854033 4.352566 19 6 0 1.686352 10.264960 4.332886 20 6 0 2.694061 9.394442 4.473609 21 6 0 3.120404 7.537272 6.307377 22 6 0 2.339106 6.871207 7.369668 23 6 0 1.068049 5.464924 8.880161 24 6 0 1.346600 6.719942 9.346406 25 6 0 0.942619 7.281767 10.650068 26 6 0 0.409587 6.470483 11.659739 27 6 0 0.023977 7.013122 12.874823 28 6 0 0.173794 8.386755 13.098861 29 6 0 0.711844 9.207157 12.101292 30 6 0 1.091843 8.653214 10.888935 31 6 0 -0.222072 8.953560 14.356570 32 1 0 4.140573 5.702640 0.372673 33 1 0 5.982645 8.833448 2.414487 34 1 0 0.856276 6.508212 4.715134 35 1 0 -0.442615 10.492098 4.624784 36 1 0 3.766583 8.309369 6.712132 37 1 0 0.510220 4.672848 9.357711 38 1 0 0.301887 5.402401 11.507387 39 1 0 -0.386432 6.377734 13.651177 40 1 0 0.828537 10.270483 12.276998 41 1 0 1.508876 9.282354 10.111877 42 1 0 5.361586 8.118935 4.807352 43 1 0 5.603859 6.362664 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949963 5.304367 0.000000 4 O 2.854368 4.919998 4.232108 0.000000 5 H 3.745911 5.077692 4.343615 0.978021 0.000000 6 N 7.611236 6.967291 4.048319 4.816693 4.108554 7 N 5.598106 5.954207 4.027622 2.744973 1.927817 8 N 5.648546 6.164439 2.987659 2.949730 2.510228 9 N 2.566247 5.587114 5.270909 4.211311 5.162763 10 N 9.354017 11.582916 12.165308 11.763928 12.726496 11 C 6.850076 6.452805 4.489054 4.014823 3.157244 12 C 6.914099 6.764545 3.023121 4.249070 3.759571 13 C 4.685737 6.135172 2.785779 2.416355 2.488765 14 C 3.358689 4.913137 2.985493 1.375151 1.905477 15 C 3.723775 3.689667 2.414872 2.490285 2.933899 16 C 3.612801 2.338419 3.611812 2.802063 3.142719 17 C 4.724149 1.343247 4.000296 4.126232 4.356223 18 C 5.642017 2.402799 3.561325 5.045000 5.309822 19 C 5.842723 3.592787 2.339821 4.874907 5.119866 20 C 5.124278 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225237 2.398609 3.203458 22 C 1.742210 5.013660 4.638868 2.912928 3.868704 23 C 1.714175 6.005179 7.030223 4.523076 5.440803 24 C 2.542454 6.113869 6.597544 4.952419 5.915277 25 C 3.988950 7.097442 7.629335 6.409299 7.373515 26 C 4.704784 8.064030 8.977458 7.375121 8.331299 27 C 6.080029 9.110957 10.008651 8.709574 9.670551 28 C 6.765880 9.304256 9.874185 9.180376 10.144014 29 C 6.299478 8.491429 8.672714 8.434109 9.383621 30 C 4.982988 7.358794 7.467240 7.048848 7.997615 31 C 8.196648 10.546405 11.124757 10.608455 11.571503 32 H 7.363332 6.705807 5.453956 4.593745 3.651419 33 H 7.417267 7.261173 2.767653 4.940302 4.603872 34 H 3.020675 2.591157 4.493313 2.425174 2.778112 35 H 6.287178 2.660312 4.490245 6.026173 6.334293 36 H 3.732910 5.618051 2.995903 3.325779 4.055102 37 H 2.445763 6.606327 8.069464 5.293594 6.157237 38 H 4.432043 8.174260 9.334619 7.230856 8.160635 39 H 6.776564 9.925171 11.030113 9.501263 10.452808 40 H 7.123158 8.894684 8.797376 9.049819 9.978159 41 H 4.920532 6.859737 6.528999 6.602164 7.518883 42 H 5.269697 6.508433 2.254374 3.352144 3.524805 43 H 4.697692 6.961446 3.828024 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149570 0.000000 10 N 15.665460 14.235331 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188088 14.596295 13 C 3.609606 2.432523 1.452940 4.917904 12.382532 14 C 4.478257 2.869541 2.437420 3.778570 11.382357 15 C 4.910342 3.726489 3.280992 3.577466 10.925804 16 C 5.525775 4.200928 4.192559 3.977539 11.034918 17 C 6.098538 5.142250 5.120012 4.764484 11.225876 18 C 6.359775 5.811031 5.489287 5.029891 11.069191 19 C 5.629112 5.334690 4.735784 4.991522 11.295070 20 C 4.744836 4.252471 3.528427 4.468581 11.369713 21 C 5.769970 4.327318 3.756563 2.409137 9.955584 22 C 7.077922 5.392147 5.045396 1.301677 8.877464 23 C 9.189880 7.256632 7.183227 2.307307 7.767046 24 C 9.292856 7.566017 7.256958 1.377057 6.865349 25 C 10.617960 8.979138 8.586943 2.459720 5.389567 26 C 11.798942 10.040423 9.745756 3.737202 4.831670 27 C 13.031118 11.342163 10.983386 4.876944 3.509229 28 C 13.200972 11.689026 11.194542 5.074826 2.595166 29 C 12.165525 10.800686 10.209803 4.230155 3.509775 30 C 10.840118 9.427251 8.869311 2.846659 4.832414 31 C 14.558296 13.094837 12.565372 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146063 33 H 2.151143 3.228109 2.128609 7.335673 14.520017 34 H 5.849452 4.196173 4.458601 4.073011 11.134461 35 H 7.388229 6.890941 6.573340 5.481286 10.802842 36 H 6.017294 4.873334 4.030270 2.576580 9.736083 37 H 10.051687 8.035447 8.076282 3.350257 7.729693 38 H 11.845975 9.956117 9.789083 4.091140 5.632943 39 H 13.942456 12.180185 11.882168 5.839038 3.491988 40 H 12.478344 11.273560 10.588474 4.862994 3.493080 41 H 10.061595 8.801471 8.150113 2.481058 5.648276 42 H 3.934258 3.308037 2.069268 4.967145 12.172048 43 H 4.155993 2.792318 2.085213 5.150362 12.513570 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113915 2.695957 1.577708 0.000000 16 C 5.021619 5.027133 3.890895 2.589624 1.476315 17 C 5.725990 5.711814 4.984417 3.826514 2.448320 18 C 6.289918 5.844757 5.306065 4.376215 2.812313 19 C 5.789539 4.943446 4.520922 3.906188 2.442496 20 C 4.864308 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606102 6.171734 3.887825 2.619373 2.679695 23 C 8.505249 8.404517 6.089242 4.792490 4.887785 24 C 8.791399 8.375730 6.050998 4.834616 4.712710 25 C 10.188741 9.646700 7.336809 6.189786 5.937507 26 C 11.279649 10.865040 8.500526 7.333145 7.178852 27 C 12.569213 12.057791 9.711621 8.584611 8.344288 28 C 12.872227 12.166007 9.907442 8.852445 8.462432 29 C 11.937533 11.099081 8.936290 7.939744 7.447103 30 C 10.574421 9.795799 7.607493 6.570258 6.118060 31 C 14.267236 13.502443 11.269555 10.247527 9.816371 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061980 4.424975 34 H 5.110602 5.455580 4.160107 2.758247 2.217531 35 H 7.341223 6.891664 6.352957 5.386902 3.813214 36 H 5.941800 4.880688 2.756760 2.175211 2.211893 37 H 9.280216 9.329025 7.030971 5.733315 5.866130 38 H 11.216720 10.978597 8.584632 7.387066 7.378412 39 H 13.423548 12.993923 10.616243 9.476018 9.294186 40 H 12.358487 11.378615 9.331409 8.420111 7.825725 41 H 9.895275 8.989963 6.913652 5.949698 5.388360 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075272 3.659973 2.644533 22 C 3.097981 4.146975 4.666212 4.600619 3.857443 23 C 4.748958 5.608749 6.341470 6.640810 6.123947 24 C 4.808875 5.543893 5.971890 6.149631 5.719506 25 C 6.040127 6.588667 6.824458 7.025622 6.758667 26 C 7.157954 7.707494 8.052537 8.349309 8.087572 27 C 8.343438 8.780438 8.991022 9.289921 9.131289 28 C 8.570321 8.887681 8.871314 9.091633 9.042242 29 C 7.671777 7.947212 7.782068 7.900427 7.883261 30 C 6.365375 6.746668 6.682026 6.777385 6.653791 31 C 9.925117 10.165406 10.063483 10.287667 10.313638 32 H 5.546282 6.172339 6.862291 6.520832 5.704338 33 H 5.512592 6.112420 6.000148 4.918091 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477823 4.395636 4.394360 3.716518 2.708998 37 H 5.579950 6.385126 7.204795 7.609460 7.135620 38 H 7.262236 7.902788 8.427185 8.776941 8.434033 39 H 9.229291 9.676621 9.958009 10.307158 10.139907 40 H 8.128701 8.299229 7.947115 7.990294 8.070967 41 H 5.772459 6.113066 5.893527 5.864618 5.762577 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676043 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950442 3.765442 2.422072 30 C 5.133329 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453521 10.878667 33 H 5.002709 6.455973 8.792335 8.602983 9.779283 34 H 2.953046 3.062206 4.298924 4.661966 5.985757 35 H 4.925162 5.327590 6.757426 6.302710 6.966286 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288228 4.840286 2.737376 2.738098 2.162765 39 H 8.220330 6.865088 5.070634 4.653124 3.404455 40 H 6.954097 6.157823 5.889760 4.632829 3.404753 41 H 4.485148 3.744679 4.035372 2.679222 2.147707 42 H 2.758860 4.154236 6.485831 6.219349 7.373293 43 H 3.083158 4.120395 6.095783 6.160557 7.452831 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597634 12.712133 11.339860 33 H 11.050669 12.175301 12.169558 11.034274 9.786149 34 H 6.959059 8.217554 8.618677 7.865145 6.540058 35 H 8.148020 8.965720 8.753423 7.673462 6.706388 36 H 6.255377 7.325716 7.328330 6.259432 4.971735 37 H 2.922491 4.252457 5.282281 5.303569 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736375 9.784377 8.718136 7.449955 43 H 8.519376 9.748357 10.033684 9.152497 7.834411 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458317 4.167036 0.000000 34 H 10.004992 5.503864 6.081066 0.000000 35 H 9.855120 7.875593 6.994319 4.191257 0.000000 36 H 8.646490 6.864666 4.863676 3.962582 5.180605 37 H 6.621883 9.745299 9.770691 5.004183 7.561228 38 H 4.582915 11.781660 11.257172 6.903975 8.592411 39 H 2.675719 14.045220 13.147581 9.022983 9.920026 40 H 2.676319 13.173751 11.220474 8.446138 7.760240 41 H 4.595836 10.704778 8.914367 6.102998 5.948108 42 H 11.093305 5.195741 2.573334 4.785473 6.273276 43 H 11.398775 4.810913 3.530614 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591590 2.279639 0.000000 39 H 8.314391 4.705791 2.453751 0.000000 40 H 6.591344 6.321161 4.956601 4.303257 0.000000 41 H 4.195498 4.776361 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824431 10.690404 8.998517 43 H 3.228094 6.971491 8.519776 10.598545 9.611386 41 42 43 41 H 0.000000 42 H 6.658446 0.000000 43 H 7.237066 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196436580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854943169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001300 -0.000000233 -0.000000148 2 9 -0.000000255 -0.000001662 0.000000040 3 9 -0.000001183 0.000001167 0.000000078 4 8 0.000001111 0.000000687 0.000000005 5 1 0.000001213 0.000000766 -0.000000191 6 7 -0.000000069 0.000001987 0.000000096 7 7 0.000000774 0.000001443 -0.000000160 8 7 0.000000268 0.000001794 0.000000008 9 7 0.000000004 -0.000000179 -0.000000025 10 7 -0.000000989 -0.000001986 0.000000024 11 6 0.000000689 0.000001572 -0.000000133 12 6 -0.000000152 0.000002100 -0.000000046 13 6 0.000000160 0.000001664 -0.000000014 14 6 0.000000256 0.000000873 -0.000000063 15 6 -0.000000213 0.000000312 -0.000000105 16 6 -0.000000008 -0.000000500 0.000000012 17 6 -0.000000507 -0.000000890 0.000000105 18 6 -0.000001183 -0.000000958 0.000000173 19 6 -0.000001540 -0.000000089 0.000000148 20 6 -0.000001129 0.000000419 0.000000103 21 6 0.000000031 0.000000482 0.000000047 22 6 0.000000465 0.000000057 -0.000000026 23 6 0.000001268 -0.000000688 -0.000000101 24 6 0.000000486 -0.000000551 -0.000000035 25 6 0.000000204 -0.000000859 0.000000014 26 6 0.000000688 -0.000001161 -0.000000085 27 6 0.000000392 -0.000001458 -0.000000042 28 6 -0.000000438 -0.000001488 0.000000004 29 6 -0.000000876 -0.000001128 0.000000080 30 6 -0.000000565 -0.000000871 0.000000057 31 6 -0.000000623 -0.000001639 0.000000295 32 1 0.000000985 0.000001439 -0.000000141 33 1 -0.000000725 0.000002384 0.000000031 34 1 0.000000573 -0.000000635 -0.000000043 35 1 -0.000001648 -0.000001312 0.000000140 36 1 -0.000000406 0.000000930 0.000000028 37 1 0.000001628 -0.000001069 -0.000000124 38 1 0.000001288 -0.000001318 -0.000000101 39 1 0.000000746 -0.000001777 -0.000000009 40 1 -0.000001488 -0.000001005 0.000000157 41 1 -0.000000930 -0.000000528 0.000000065 42 1 -0.000000305 0.000001917 -0.000000006 43 1 0.000000704 0.000001990 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000036 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 120 DE= -1.25D-10 DEPred=-3.25D-11 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00140 0.00164 0.00285 0.00894 0.01054 Eigenvalues --- 0.01215 0.01502 0.01561 0.01578 0.01803 Eigenvalues --- 0.01862 0.01890 0.01973 0.02053 0.02081 Eigenvalues --- 0.02105 0.02150 0.02160 0.02181 0.02200 Eigenvalues --- 0.02205 0.02214 0.02236 0.02284 0.02355 Eigenvalues --- 0.02454 0.02510 0.02598 0.02605 0.02741 Eigenvalues --- 0.02888 0.03631 0.04668 0.05257 0.05455 Eigenvalues --- 0.05815 0.06284 0.06646 0.07253 0.07634 Eigenvalues --- 0.08276 0.08840 0.09490 0.10082 0.12495 Eigenvalues --- 0.12944 0.14296 0.15710 0.15900 0.15964 Eigenvalues --- 0.16000 0.16007 0.16021 0.16073 0.16156 Eigenvalues --- 0.16683 0.17696 0.18256 0.20110 0.21328 Eigenvalues --- 0.21945 0.22261 0.22866 0.22970 0.23853 Eigenvalues --- 0.24186 0.24305 0.24504 0.24921 0.25009 Eigenvalues --- 0.25043 0.25586 0.25967 0.27040 0.28275 Eigenvalues --- 0.28563 0.29739 0.30479 0.31159 0.31770 Eigenvalues --- 0.32370 0.33288 0.34422 0.34788 0.34999 Eigenvalues --- 0.35049 0.35232 0.35261 0.35373 0.35400 Eigenvalues --- 0.35430 0.35519 0.35676 0.35757 0.35778 Eigenvalues --- 0.35991 0.36059 0.36455 0.40392 0.40850 Eigenvalues --- 0.42307 0.42542 0.43034 0.45824 0.46540 Eigenvalues --- 0.46643 0.47854 0.48556 0.48867 0.50012 Eigenvalues --- 0.50518 0.51094 0.52343 0.53243 0.53568 Eigenvalues --- 0.55815 0.56723 0.57502 0.58553 0.63548 Eigenvalues --- 0.65971 0.68892 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.66611552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60757 0.39243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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0.00000 0.00900 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.531716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728634 5.240387 7.314396 2 9 0 -1.080641 8.017098 3.887022 3 9 0 3.943608 9.708294 4.068805 4 8 0 3.113795 5.632458 4.849640 5 1 0 3.281596 5.418360 3.910209 6 7 0 5.204506 7.488156 0.927158 7 7 0 4.348013 6.049860 2.433578 8 7 0 4.956672 7.084287 3.061650 9 7 0 2.067640 7.504426 8.474063 10 7 0 -0.542218 9.411720 15.372983 11 6 0 4.520757 6.341023 1.156780 12 6 0 5.456273 7.929050 2.149070 13 6 0 4.961087 7.153287 4.512944 14 6 0 3.563057 6.915942 5.054266 15 6 0 2.450670 8.030459 4.956281 16 6 0 1.092898 7.559629 4.618223 17 6 0 0.153869 8.435542 4.211374 18 6 0 0.396604 9.854056 4.352615 19 6 0 1.686371 10.264971 4.332918 20 6 0 2.694075 9.394444 4.473617 21 6 0 3.120416 7.537264 6.307377 22 6 0 2.339116 6.871201 7.369668 23 6 0 1.068063 5.464917 8.880163 24 6 0 1.346606 6.719939 9.346403 25 6 0 0.942618 7.281766 10.650062 26 6 0 0.409628 6.470475 11.659750 27 6 0 0.024008 7.013116 12.874830 28 6 0 0.173776 8.386759 13.098847 29 6 0 0.711785 9.207167 12.101261 30 6 0 1.091793 8.653222 10.888909 31 6 0 -0.222100 8.953565 14.356552 32 1 0 4.140554 5.702645 0.372661 33 1 0 5.982666 8.833426 2.414481 34 1 0 0.856271 6.508227 4.715142 35 1 0 -0.442589 10.492126 4.624852 36 1 0 3.766603 8.309354 6.712132 37 1 0 0.510234 4.672841 9.357715 38 1 0 0.301969 5.402386 11.507413 39 1 0 -0.386368 6.377723 13.651197 40 1 0 0.828439 10.270500 12.276952 41 1 0 1.508795 9.282366 10.111837 42 1 0 5.361592 8.118919 4.807343 43 1 0 5.603856 6.362646 4.907862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949972 5.304363 0.000000 4 O 2.854367 4.920003 4.232108 0.000000 5 H 3.745912 5.077705 4.343610 0.978022 0.000000 6 N 7.611239 6.967327 4.048312 4.816695 4.108556 7 N 5.598105 5.954226 4.027611 2.744973 1.927816 8 N 5.648544 6.164457 2.987654 2.949731 2.510228 9 N 2.566247 5.587079 5.270919 4.211312 5.162763 10 N 9.354016 11.582840 12.165321 11.763928 12.726495 11 C 6.850079 6.452837 4.489043 4.014825 3.157245 12 C 6.914101 6.764574 3.023119 4.249072 3.759573 13 C 4.685731 6.135179 2.785783 2.416355 2.488765 14 C 3.358687 4.913139 2.985496 1.375151 1.905476 15 C 3.723781 3.689667 2.414872 2.490285 2.933900 16 C 3.612810 2.338419 3.611810 2.802065 3.142724 17 C 4.724156 1.343247 4.000294 4.126236 4.356233 18 C 5.642020 2.402799 3.561324 5.045002 5.309830 19 C 5.842726 3.592786 2.339821 4.874907 5.119870 20 C 5.124285 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872088 3.225248 2.398609 3.203458 22 C 1.742210 5.013646 4.638878 2.912928 3.868704 23 C 1.714175 6.005165 7.030233 4.523075 5.440804 24 C 2.542454 6.113836 6.597555 4.952419 5.915277 25 C 3.988949 7.097394 7.629346 6.409299 7.373514 26 C 4.704784 8.064009 8.977468 7.375119 8.331298 27 C 6.080028 9.110923 10.008662 8.709573 9.670551 28 C 6.765879 9.304189 9.874196 9.180376 10.144013 29 C 6.299477 8.491336 8.672725 8.434110 9.383620 30 C 4.982986 7.358705 7.467251 7.048849 7.997614 31 C 8.196647 10.546333 11.124769 10.608456 11.571502 32 H 7.363337 6.705841 5.453944 4.593746 3.651421 33 H 7.417269 7.261203 2.767660 4.940305 4.603874 34 H 3.020688 2.591159 4.493310 2.425175 2.778116 35 H 6.287179 2.660313 4.490246 6.026174 6.334301 36 H 3.732907 5.618046 2.995921 3.325779 4.055102 37 H 2.445764 6.606317 8.069474 5.293594 6.157238 38 H 4.432043 8.174270 9.334627 7.230853 8.160634 39 H 6.776564 9.925154 11.030124 9.501261 10.452808 40 H 7.123156 8.894568 8.797388 9.049821 9.978158 41 H 4.920529 6.859622 6.529010 6.602165 7.518881 42 H 5.269691 6.508435 2.254381 3.352144 3.524805 43 H 4.697682 6.961453 3.828029 2.595567 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618408 6.149572 0.000000 10 N 15.665465 14.235332 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188093 14.596303 13 C 3.609605 2.432524 1.452940 4.917906 12.382541 14 C 4.478260 2.869540 2.437421 3.778571 11.382359 15 C 4.910350 3.726488 3.280993 3.577459 10.925793 16 C 5.525793 4.200935 4.192568 3.977521 11.034886 17 C 6.098570 5.142265 5.120027 4.764453 11.225817 18 C 6.359808 5.811045 5.489302 5.029857 11.069126 19 C 5.629137 5.334698 4.735794 4.991498 11.295028 20 C 4.744847 4.252472 3.528431 4.468574 11.369699 21 C 5.769974 4.327318 3.756563 2.409138 9.955586 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183226 2.307308 7.767044 24 C 9.292860 7.566016 7.256959 1.377057 6.865348 25 C 10.617963 8.979137 8.586945 2.459720 5.389567 26 C 11.798943 10.040420 9.745753 3.737199 4.831670 27 C 13.031120 11.342161 10.983384 4.876942 3.509228 28 C 13.200975 11.689025 11.194546 5.074826 2.595166 29 C 12.165531 10.800687 10.209812 4.230158 3.509776 30 C 10.840123 9.427252 8.869320 2.846663 4.832415 31 C 14.558301 13.094837 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146060 33 H 2.151142 3.228110 2.128609 7.335680 14.520031 34 H 5.849464 4.196177 4.458606 4.072998 11.134434 35 H 7.388265 6.890956 6.573355 5.481243 10.802755 36 H 6.017297 4.873333 4.030270 2.576584 9.736092 37 H 10.051691 8.035447 8.076281 3.350257 7.729688 38 H 11.845974 9.956112 9.789074 4.091134 5.632943 39 H 13.942457 12.180182 11.882164 5.839035 3.491987 40 H 12.478351 11.273563 10.588487 4.862998 3.493080 41 H 10.061601 8.801473 8.150126 2.481065 5.648277 42 H 3.934257 3.308037 2.069267 4.967148 12.172060 43 H 4.155991 2.792321 2.085212 5.150366 12.513586 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644961 4.113923 2.695955 1.577706 0.000000 16 C 5.021634 5.027149 3.890897 2.589624 1.476316 17 C 5.726017 5.711840 4.984422 3.826515 2.448320 18 C 6.289944 5.844784 5.306068 4.376215 2.812313 19 C 5.789557 4.943469 4.520924 3.906187 2.442494 20 C 4.864315 3.896234 3.188052 2.689844 1.467196 21 C 5.469972 4.785524 2.599134 1.467058 1.586589 22 C 6.606104 6.171738 3.887824 2.619373 2.679694 23 C 8.505251 8.404520 6.089239 4.792490 4.887787 24 C 8.791401 8.375734 6.050999 4.834616 4.712706 25 C 10.188742 9.646705 7.336812 6.189786 5.937500 26 C 11.279650 10.865040 8.500520 7.333142 7.178851 27 C 12.569214 12.057792 9.711618 8.584610 8.344285 28 C 12.872227 12.166014 9.907448 8.852446 8.462422 29 C 11.937534 11.099093 8.936305 7.939748 7.447087 30 C 10.574421 9.795810 7.607508 6.570262 6.118044 31 C 14.267237 13.502451 11.269563 10.247529 9.816360 32 H 1.080243 3.137455 4.463136 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061985 4.424986 34 H 5.110612 5.455591 4.160108 2.758247 2.217531 35 H 7.341252 6.891693 6.352958 5.386900 3.813213 36 H 5.941802 4.880692 2.756757 2.175212 2.211895 37 H 9.280219 9.329028 7.030968 5.733315 5.866133 38 H 11.216720 10.978591 8.584616 7.387059 7.378416 39 H 13.423549 12.993921 10.616235 9.476015 9.294186 40 H 12.358488 11.378630 9.331432 8.420118 7.825704 41 H 9.895275 8.989978 6.913675 5.949705 5.388336 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904380 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741729 4.075264 3.659967 2.644534 22 C 3.097974 4.146961 4.666196 4.600609 3.857442 23 C 4.748955 5.608739 6.341458 6.640803 6.123949 24 C 4.808860 5.543865 5.971860 6.149612 5.719501 25 C 6.040105 6.588628 6.824415 7.025595 6.758659 26 C 7.157948 7.707477 8.052516 8.349295 8.087570 27 C 8.343426 8.780411 8.990991 9.289901 9.131284 28 C 8.570293 8.887629 8.871256 9.091597 9.042230 29 C 7.671733 7.947138 7.781987 7.900375 7.883242 30 C 6.365332 6.746596 6.681948 6.777335 6.653772 31 C 9.925086 10.165350 10.063421 10.287628 10.313625 32 H 5.546296 6.172367 6.862318 6.520850 5.704343 33 H 5.512610 6.112448 6.000178 4.918117 3.920410 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395630 4.394351 3.716512 2.709001 37 H 5.579949 6.385119 7.204785 7.609455 7.135623 38 H 7.262245 7.902794 8.427185 8.776940 8.434037 39 H 9.229288 9.676608 9.957990 10.307146 10.139907 40 H 8.128646 8.299136 7.947014 7.990228 8.070942 41 H 5.772399 6.112970 5.893424 5.864550 5.762549 42 H 4.309329 5.251268 5.279070 4.282274 2.975565 43 H 4.676046 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028330 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768409 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295027 7.319072 9.048443 9.453522 10.878667 33 H 5.002714 6.455978 8.792339 8.602989 9.779290 34 H 2.953046 3.062203 4.298924 4.661955 5.985740 35 H 4.925150 5.327570 6.757408 6.302671 6.966230 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758857 4.154235 6.485829 6.219350 7.373297 43 H 3.083154 4.120393 6.095778 6.160558 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597633 12.712128 11.339856 33 H 11.050669 12.175304 12.169568 11.034291 9.786166 34 H 6.959058 8.217547 8.618654 7.865107 6.540021 35 H 8.147990 8.965677 8.753346 7.673356 6.706289 36 H 6.255372 7.325714 7.328337 6.259449 4.971752 37 H 2.922494 4.252458 5.282277 5.303563 4.304206 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736372 9.784386 8.718155 7.449973 43 H 8.519367 9.748353 10.033695 9.152521 7.834435 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458329 4.167037 0.000000 34 H 10.004967 5.503874 6.081079 0.000000 35 H 9.855038 7.875624 6.994350 4.191258 0.000000 36 H 8.646498 6.864668 4.863681 3.962582 5.180592 37 H 6.621879 9.745303 9.770695 5.004185 7.561213 38 H 4.582916 11.781664 11.257165 6.903990 8.592407 39 H 2.675719 14.045223 13.147580 9.022985 9.919999 40 H 2.676319 13.173745 11.220498 8.446090 7.760108 41 H 4.595836 10.704771 8.914391 6.102947 5.947977 42 H 11.093315 5.195741 2.573333 4.785472 6.273272 43 H 11.398788 4.810915 3.530609 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591575 2.279651 0.000000 39 H 8.314384 4.705795 2.453752 0.000000 40 H 6.591367 6.321153 4.956601 4.303256 0.000000 41 H 4.195527 4.776353 4.296313 4.955367 2.475281 42 H 2.491681 7.491129 8.824413 10.690395 8.998546 43 H 3.228089 6.971486 8.519752 10.598534 9.611421 41 42 43 41 H 0.000000 42 H 6.658477 0.000000 43 H 7.237102 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200256449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858762940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000017 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001239 -0.000000316 -0.000000146 2 9 -0.000000333 -0.000001693 0.000000049 3 9 -0.000001220 0.000001162 0.000000187 4 8 0.000001065 0.000000423 -0.000000277 5 1 0.000001116 0.000000785 -0.000000047 6 7 0.000000104 0.000002103 -0.000000339 7 7 0.000000878 0.000001433 0.000000102 8 7 0.000000173 0.000001691 -0.000000213 9 7 0.000000034 -0.000000080 0.000000054 10 7 -0.000000856 -0.000001931 0.000000179 11 6 0.000000656 0.000001758 0.000000090 12 6 -0.000000318 0.000001916 0.000000090 13 6 0.000000228 0.000001620 -0.000000068 14 6 0.000000664 0.000001292 -0.000000056 15 6 -0.000000411 -0.000000019 0.000000128 16 6 0.000000074 -0.000000393 0.000000033 17 6 -0.000000410 -0.000000893 0.000000020 18 6 -0.000001416 -0.000000882 0.000000144 19 6 -0.000001411 -0.000000132 0.000000110 20 6 -0.000000991 0.000000443 0.000000035 21 6 -0.000000119 0.000000525 -0.000000028 22 6 0.000000463 0.000000047 0.000000001 23 6 0.000001220 -0.000000722 -0.000000108 24 6 0.000000552 -0.000000566 -0.000000071 25 6 0.000000196 -0.000000850 -0.000000010 26 6 0.000000654 -0.000001275 -0.000000065 27 6 0.000000346 -0.000001562 0.000000033 28 6 -0.000000297 -0.000001426 0.000000039 29 6 -0.000000836 -0.000000994 0.000000128 30 6 -0.000000547 -0.000000837 0.000000043 31 6 -0.000000888 -0.000001735 0.000000037 32 1 0.000001006 0.000001464 -0.000000095 33 1 -0.000000761 0.000002358 0.000000020 34 1 0.000000580 -0.000000582 -0.000000019 35 1 -0.000001606 -0.000001345 0.000000181 36 1 -0.000000430 0.000000932 -0.000000032 37 1 0.000001671 -0.000001048 -0.000000173 38 1 0.000001229 -0.000001233 -0.000000090 39 1 0.000000722 -0.000001770 -0.000000057 40 1 -0.000001427 -0.000001051 0.000000151 41 1 -0.000000912 -0.000000532 0.000000114 42 1 -0.000000325 0.000001875 0.000000009 43 1 0.000000645 0.000002039 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000884 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 0.000000050 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 121 DE= 1.18D-10 DEPred=-1.53D-11 R=-7.72D+00 Trust test=-7.72D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00103 0.00140 0.00294 0.00897 0.01059 Eigenvalues --- 0.01218 0.01510 0.01573 0.01587 0.01803 Eigenvalues --- 0.01862 0.01892 0.01989 0.02053 0.02083 Eigenvalues --- 0.02105 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02218 0.02236 0.02284 0.02364 Eigenvalues --- 0.02454 0.02513 0.02601 0.02611 0.02768 Eigenvalues --- 0.02891 0.03626 0.04806 0.05271 0.05473 Eigenvalues --- 0.05806 0.06293 0.06640 0.07296 0.07636 Eigenvalues --- 0.08312 0.08821 0.09471 0.10070 0.12512 Eigenvalues --- 0.12977 0.14393 0.15735 0.15900 0.15964 Eigenvalues --- 0.16000 0.16007 0.16022 0.16073 0.16160 Eigenvalues --- 0.16695 0.17710 0.18263 0.20122 0.21352 Eigenvalues --- 0.21967 0.22308 0.22871 0.22975 0.23865 Eigenvalues --- 0.24184 0.24319 0.24525 0.24924 0.25010 Eigenvalues --- 0.25049 0.25592 0.25977 0.27184 0.28265 Eigenvalues --- 0.28689 0.29845 0.30559 0.31403 0.31944 Eigenvalues --- 0.32386 0.33294 0.34435 0.34810 0.35004 Eigenvalues --- 0.35051 0.35233 0.35270 0.35376 0.35406 Eigenvalues --- 0.35431 0.35524 0.35678 0.35761 0.35778 Eigenvalues --- 0.35991 0.36059 0.36528 0.40430 0.40887 Eigenvalues --- 0.42310 0.42553 0.43124 0.45825 0.46583 Eigenvalues --- 0.46655 0.47859 0.48636 0.48866 0.50049 Eigenvalues --- 0.50674 0.51088 0.52426 0.53278 0.53554 Eigenvalues --- 0.55883 0.56730 0.57545 0.58571 0.63531 Eigenvalues --- 0.66128 0.68935 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.34611131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50462 0.49538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.237607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728630 5.240389 7.314396 2 9 0 -1.080634 8.017079 3.886994 3 9 0 3.943610 9.708299 4.068826 4 8 0 3.113800 5.632459 4.849645 5 1 0 3.281601 5.418360 3.910214 6 7 0 5.204495 7.488164 0.927160 7 7 0 4.348017 6.049861 2.433583 8 7 0 4.956671 7.084292 3.061653 9 7 0 2.067640 7.504426 8.474066 10 7 0 -0.542204 9.411719 15.372991 11 6 0 4.520755 6.341026 1.156785 12 6 0 5.456262 7.929059 2.149072 13 6 0 4.961087 7.153291 4.512947 14 6 0 3.563059 6.915944 5.054270 15 6 0 2.450667 8.030459 4.956282 16 6 0 1.092899 7.559624 4.618218 17 6 0 0.153871 8.435530 4.211353 18 6 0 0.396601 9.854046 4.352585 19 6 0 1.686367 10.264967 4.332900 20 6 0 2.694072 9.394444 4.473617 21 6 0 3.120413 7.537266 6.307379 22 6 0 2.339115 6.871202 7.369670 23 6 0 1.068060 5.464919 8.880164 24 6 0 1.346605 6.719939 9.346406 25 6 0 0.942619 7.281766 10.650065 26 6 0 0.409610 6.470478 11.659746 27 6 0 0.023993 7.013119 12.874827 28 6 0 0.173782 8.386758 13.098853 29 6 0 0.711809 9.207163 12.101274 30 6 0 1.091814 8.653218 10.888921 31 6 0 -0.222091 8.953564 14.356559 32 1 0 4.140554 5.702646 0.372666 33 1 0 5.982649 8.833438 2.414482 34 1 0 0.856274 6.508222 4.715145 35 1 0 -0.442598 10.492115 4.624807 36 1 0 3.766597 8.309359 6.712133 37 1 0 0.510231 4.672842 9.357716 38 1 0 0.301934 5.402392 11.507403 39 1 0 -0.386397 6.377728 13.651189 40 1 0 0.828479 10.270493 12.276971 41 1 0 1.508830 9.282360 10.111855 42 1 0 5.361592 8.118923 4.807347 43 1 0 5.603858 6.362651 4.907864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949965 5.304367 0.000000 4 O 2.854368 4.919998 4.232108 0.000000 5 H 3.745911 5.077694 4.343615 0.978021 0.000000 6 N 7.611236 6.967296 4.048321 4.816693 4.108554 7 N 5.598105 5.954209 4.027622 2.744972 1.927816 8 N 5.648544 6.164441 2.987659 2.949730 2.510227 9 N 2.566247 5.587098 5.270907 4.211311 5.162763 10 N 9.354017 11.582878 12.165304 11.763928 12.726495 11 C 6.850076 6.452810 4.489054 4.014823 3.157243 12 C 6.914098 6.764549 3.023122 4.249070 3.759571 13 C 4.685733 6.135173 2.785779 2.416355 2.488764 14 C 3.358687 4.913137 2.985493 1.375151 1.905476 15 C 3.723779 3.689667 2.414871 2.490286 2.933900 16 C 3.612808 2.338419 3.611812 2.802064 3.142721 17 C 4.724158 1.343247 4.000297 4.126233 4.356224 18 C 5.642026 2.402799 3.561325 5.045001 5.309823 19 C 5.842730 3.592788 2.339821 4.874908 5.119867 20 C 5.124283 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225237 2.398609 3.203458 22 C 1.742210 5.013656 4.638868 2.912928 3.868704 23 C 1.714175 6.005177 7.030223 4.523075 5.440803 24 C 2.542454 6.113856 6.597543 4.952419 5.915277 25 C 3.988950 7.097420 7.629332 6.409299 7.373514 26 C 4.704784 8.064023 8.977455 7.375120 8.331299 27 C 6.080029 9.110943 10.008648 8.709574 9.670551 28 C 6.765879 9.304223 9.874181 9.180376 10.144014 29 C 6.299478 8.491381 8.672710 8.434109 9.383620 30 C 4.982987 7.358748 7.467237 7.048849 7.997614 31 C 8.196648 10.546369 11.124753 10.608456 11.571502 32 H 7.363333 6.705812 5.453957 4.593745 3.651419 33 H 7.417266 7.261178 2.767656 4.940302 4.603871 34 H 3.020681 2.591157 4.493314 2.425175 2.778115 35 H 6.287189 2.660311 4.490245 6.026174 6.334294 36 H 3.732909 5.618050 2.995904 3.325779 4.055102 37 H 2.445763 6.606328 8.069465 5.293594 6.157237 38 H 4.432044 8.174271 9.334616 7.230855 8.160634 39 H 6.776564 9.925167 11.030110 9.501262 10.452808 40 H 7.123157 8.894622 8.797371 9.049819 9.978158 41 H 4.920530 6.859676 6.528995 6.602164 7.518881 42 H 5.269693 6.508433 2.254374 3.352143 3.524805 43 H 4.697686 6.961447 3.828024 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149571 0.000000 10 N 15.665461 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188089 14.596298 13 C 3.609606 2.432523 1.452940 4.917906 12.382539 14 C 4.478257 2.869541 2.437420 3.778570 11.382358 15 C 4.910344 3.726489 3.280992 3.577461 10.925795 16 C 5.525779 4.200930 4.192561 3.977528 11.034898 17 C 6.098543 5.142251 5.120014 4.764471 11.225846 18 C 6.359779 5.811031 5.489288 5.029879 11.069162 19 C 5.629115 5.334690 4.735785 4.991514 11.295051 20 C 4.744838 4.252471 3.528427 4.468576 11.369702 21 C 5.769971 4.327318 3.756563 2.409138 9.955585 22 C 7.077922 5.392147 5.045395 1.301677 8.877465 23 C 9.189880 7.256631 7.183226 2.307307 7.767045 24 C 9.292856 7.566016 7.256958 1.377057 6.865349 25 C 10.617960 8.979137 8.586944 2.459720 5.389567 26 C 11.798941 10.040421 9.745754 3.737200 4.831670 27 C 13.031117 11.342162 10.983385 4.876943 3.509229 28 C 13.200971 11.689025 11.194544 5.074826 2.595166 29 C 12.165526 10.800686 10.209808 4.230157 3.509776 30 C 10.840119 9.427251 8.869316 2.846661 4.832414 31 C 14.558296 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146059 33 H 2.151142 3.228110 2.128609 7.335675 14.520023 34 H 5.849457 4.196176 4.458604 4.072999 11.134439 35 H 7.388232 6.890942 6.573341 5.481275 10.802807 36 H 6.017294 4.873333 4.030269 2.576583 9.736089 37 H 10.051687 8.035446 8.076281 3.350257 7.729691 38 H 11.845973 9.956115 9.789078 4.091136 5.632943 39 H 13.942455 12.180183 11.882166 5.839036 3.491988 40 H 12.478345 11.273561 10.588481 4.862996 3.493080 41 H 10.061595 8.801472 8.150120 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172057 43 H 4.155993 2.792318 2.085212 5.150368 12.513584 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644957 4.113917 2.695956 1.577708 0.000000 16 C 5.021623 5.027136 3.890895 2.589624 1.476315 17 C 5.725994 5.711818 4.984418 3.826514 2.448320 18 C 6.289920 5.844760 5.306065 4.376215 2.812313 19 C 5.789540 4.943449 4.520922 3.906188 2.442496 20 C 4.864310 3.896224 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599135 1.467057 1.586588 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505249 8.404517 6.089241 4.792490 4.887786 24 C 8.791399 8.375730 6.051000 4.834616 4.712706 25 C 10.188740 9.646701 7.336812 6.189786 5.937501 26 C 11.279648 10.865039 8.500525 7.333143 7.178850 27 C 12.569212 12.057790 9.711621 8.584610 8.344285 28 C 12.872225 12.166009 9.907447 8.852446 8.462424 29 C 11.937532 11.099086 8.936301 7.939746 7.447092 30 C 10.574419 9.795803 7.607503 6.570260 6.118048 31 C 14.267235 13.502446 11.269562 10.247528 9.816362 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061980 4.424977 34 H 5.110607 5.455584 4.160107 2.758247 2.217531 35 H 7.341225 6.891667 6.352957 5.386903 3.813214 36 H 5.941800 4.880689 2.756759 2.175211 2.211893 37 H 9.280216 9.329025 7.030969 5.733315 5.866131 38 H 11.216719 10.978593 8.584624 7.387063 7.378413 39 H 13.423547 12.993921 10.616240 9.476016 9.294184 40 H 12.358485 11.378622 9.331424 8.420115 7.825710 41 H 9.895273 8.989970 6.913667 5.949701 5.388344 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741734 4.075272 3.659974 2.644533 22 C 3.097978 4.146972 4.666210 4.600619 3.857443 23 C 4.748957 5.608749 6.341472 6.640812 6.123948 24 C 4.808866 5.543882 5.971882 6.149626 5.719502 25 C 6.040113 6.588650 6.824442 7.025612 6.758661 26 C 7.157949 7.707489 8.052534 8.349307 8.087570 27 C 8.343430 8.780427 8.991013 9.289915 9.131284 28 C 8.570303 8.887656 8.871290 9.091618 9.042233 29 C 7.671750 7.947173 7.782030 7.900402 7.883247 30 C 6.365348 6.746631 6.681990 6.777362 6.653778 31 C 9.925097 10.165378 10.063456 10.287649 10.313628 32 H 5.546285 6.172343 6.862293 6.520833 5.704339 33 H 5.512595 6.112424 6.000152 4.918094 3.920396 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395635 4.394360 3.716519 2.708999 37 H 5.579950 6.385128 7.204798 7.609463 7.135621 38 H 7.262241 7.902796 8.427194 8.776946 8.434034 39 H 9.229288 9.676618 9.958007 10.307157 10.139905 40 H 8.128667 8.299179 7.947065 7.990261 8.070950 41 H 5.772423 6.113015 5.893476 5.864585 5.762559 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676044 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319069 9.048440 9.453520 10.878665 33 H 5.002710 6.455974 8.792335 8.602985 9.779285 34 H 2.953044 3.062201 4.298921 4.661955 5.985742 35 H 4.925163 5.327589 6.757429 6.302702 6.966269 36 H 1.085130 2.130342 4.480324 3.914334 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738097 2.162765 39 H 8.220328 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147706 42 H 2.758859 4.154236 6.485831 6.219351 7.373297 43 H 3.083157 4.120395 6.095781 6.160560 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597631 12.712128 11.339855 33 H 11.050667 12.175301 12.169562 11.034281 9.786156 34 H 6.959053 8.217544 8.618657 7.865117 6.540031 35 H 8.148017 8.965710 8.753394 7.673417 6.706346 36 H 6.255375 7.325716 7.328335 6.259443 4.971746 37 H 2.922493 4.252458 5.282279 5.303566 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736375 9.784385 8.718149 7.449968 43 H 8.519375 9.748359 10.033695 9.152516 7.834429 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004971 5.503869 6.081069 0.000000 35 H 9.855088 7.875595 6.994322 4.191257 0.000000 36 H 8.646495 6.864667 4.863677 3.962580 5.180606 37 H 6.621881 9.745299 9.770691 5.004181 7.561233 38 H 4.582916 11.781661 11.257167 6.903979 8.592423 39 H 2.675719 14.045220 13.147579 9.022979 9.920025 40 H 2.676319 13.173745 11.220485 8.446105 7.760179 41 H 4.595836 10.704771 8.914378 6.102963 5.948048 42 H 11.093313 5.195741 2.573333 4.785473 6.273275 43 H 11.398787 4.810913 3.530613 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591582 2.279646 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591358 6.321157 4.956601 4.303256 0.000000 41 H 4.195516 4.776356 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824422 10.690401 8.998536 43 H 3.228094 6.971489 8.519765 10.598543 9.611411 41 42 43 41 H 0.000000 42 H 6.658466 0.000000 43 H 7.237090 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199525725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858032240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -0.000006 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001364 -0.000000245 -0.000000081 2 9 -0.000000208 -0.000001620 0.000000091 3 9 -0.000001224 0.000001107 0.000000014 4 8 0.000001040 0.000000670 -0.000000080 5 1 0.000001172 0.000000778 -0.000000133 6 7 -0.000000002 0.000001952 0.000000033 7 7 0.000000721 0.000001493 -0.000000153 8 7 0.000000292 0.000001754 0.000000008 9 7 0.000000068 -0.000000112 0.000000040 10 7 -0.000001022 -0.000001915 0.000000201 11 6 0.000000699 0.000001617 -0.000000158 12 6 -0.000000204 0.000002120 -0.000000087 13 6 0.000000190 0.000001685 0.000000037 14 6 0.000000368 0.000000915 -0.000000051 15 6 -0.000000130 0.000000193 0.000000039 16 6 -0.000000066 -0.000000497 -0.000000083 17 6 -0.000000588 -0.000000982 0.000000019 18 6 -0.000001191 -0.000000726 0.000000121 19 6 -0.000001567 -0.000000311 0.000000237 20 6 -0.000001058 0.000000577 0.000000067 21 6 0.000000035 0.000000601 -0.000000020 22 6 0.000000385 0.000000045 -0.000000118 23 6 0.000001161 -0.000000691 -0.000000084 24 6 0.000000491 -0.000000648 -0.000000024 25 6 0.000000227 -0.000000894 -0.000000030 26 6 0.000000675 -0.000001239 0.000000018 27 6 0.000000422 -0.000001395 0.000000020 28 6 -0.000000459 -0.000001366 0.000000189 29 6 -0.000000955 -0.000001162 0.000000158 30 6 -0.000000590 -0.000000736 0.000000097 31 6 -0.000000524 -0.000001866 -0.000000240 32 1 0.000000992 0.000001443 -0.000000109 33 1 -0.000000713 0.000002349 0.000000041 34 1 0.000000584 -0.000000671 -0.000000065 35 1 -0.000001637 -0.000001359 0.000000232 36 1 -0.000000398 0.000000905 0.000000048 37 1 0.000001649 -0.000001048 -0.000000138 38 1 0.000001297 -0.000001297 -0.000000089 39 1 0.000000780 -0.000001785 -0.000000053 40 1 -0.000001488 -0.000001031 0.000000115 41 1 -0.000000953 -0.000000525 0.000000077 42 1 -0.000000299 0.000001891 -0.000000002 43 1 0.000000663 0.000002028 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000065 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 122 DE= -1.41D-11 DEPred=-1.24D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.11297661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28955 0.71045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.282020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728637 5.240386 7.314397 2 9 0 -1.080639 8.017093 3.887019 3 9 0 3.943610 9.708296 4.068814 4 8 0 3.113797 5.632458 4.849641 5 1 0 3.281596 5.418361 3.910209 6 7 0 5.204501 7.488158 0.927156 7 7 0 4.348011 6.049861 2.433578 8 7 0 4.956671 7.084288 3.061649 9 7 0 2.067643 7.504425 8.474065 10 7 0 -0.542220 9.411723 15.372982 11 6 0 4.520753 6.341025 1.156780 12 6 0 5.456269 7.929052 2.149068 13 6 0 4.961087 7.153288 4.512943 14 6 0 3.563059 6.915942 5.054267 15 6 0 2.450670 8.030459 4.956283 16 6 0 1.092899 7.559628 4.618224 17 6 0 0.153870 8.435539 4.211372 18 6 0 0.396604 9.854053 4.352610 19 6 0 1.686371 10.264970 4.332916 20 6 0 2.694075 9.394444 4.473619 21 6 0 3.120418 7.537263 6.307378 22 6 0 2.339119 6.871200 7.369669 23 6 0 1.068065 5.464916 8.880164 24 6 0 1.346609 6.719938 9.346404 25 6 0 0.942620 7.281765 10.650062 26 6 0 0.409623 6.470476 11.659748 27 6 0 0.024002 7.013118 12.874828 28 6 0 0.173775 8.386759 13.098847 29 6 0 0.711790 9.207166 12.101263 30 6 0 1.091799 8.653220 10.888911 31 6 0 -0.222103 8.953567 14.356551 32 1 0 4.140549 5.702647 0.372661 33 1 0 5.982662 8.833428 2.414479 34 1 0 0.856272 6.508226 4.715146 35 1 0 -0.442590 10.492123 4.624845 36 1 0 3.766604 8.309354 6.712132 37 1 0 0.510237 4.672840 9.357716 38 1 0 0.301960 5.402388 11.507410 39 1 0 -0.386379 6.377726 13.651193 40 1 0 0.828448 10.270499 12.276955 41 1 0 1.508806 9.282364 10.111842 42 1 0 5.361593 8.118919 4.807342 43 1 0 5.603857 6.362647 4.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229632 0.000000 3 F 5.949969 5.304365 0.000000 4 O 2.854368 4.920002 4.232108 0.000000 5 H 3.745912 5.077700 4.343612 0.978021 0.000000 6 N 7.611239 6.967320 4.048317 4.816695 4.108556 7 N 5.598104 5.954220 4.027615 2.744972 1.927816 8 N 5.648544 6.164452 2.987656 2.949730 2.510228 9 N 2.566247 5.587082 5.270914 4.211312 5.162763 10 N 9.354016 11.582842 12.165313 11.763928 12.726494 11 C 6.850078 6.452829 4.489048 4.014824 3.157244 12 C 6.914101 6.764568 3.023123 4.249071 3.759573 13 C 4.685731 6.135177 2.785781 2.416355 2.488765 14 C 3.358687 4.913138 2.985495 1.375151 1.905476 15 C 3.723781 3.689667 2.414872 2.490285 2.933899 16 C 3.612810 2.338419 3.611811 2.802065 3.142722 17 C 4.724157 1.343247 4.000295 4.126235 4.356229 18 C 5.642023 2.402799 3.561325 5.045002 5.309827 19 C 5.842727 3.592787 2.339821 4.874907 5.119867 20 C 5.124284 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872089 3.225244 2.398609 3.203458 22 C 1.742211 5.013648 4.638874 2.912928 3.868704 23 C 1.714175 6.005167 7.030229 4.523075 5.440803 24 C 2.542454 6.113839 6.597550 4.952419 5.915277 25 C 3.988949 7.097396 7.629340 6.409300 7.373514 26 C 4.704784 8.064008 8.977462 7.375120 8.331299 27 C 6.080028 9.110922 10.008656 8.709574 9.670551 28 C 6.765879 9.304191 9.874189 9.180376 10.144013 29 C 6.299477 8.491342 8.672718 8.434110 9.383620 30 C 4.982986 7.358712 7.467244 7.048849 7.997613 31 C 8.196647 10.546334 11.124761 10.608456 11.571502 32 H 7.363336 6.705832 5.453949 4.593745 3.651420 33 H 7.417269 7.261198 2.767662 4.940304 4.603873 34 H 3.020686 2.591158 4.493311 2.425175 2.778115 35 H 6.287182 2.660313 4.490245 6.026173 6.334297 36 H 3.732908 5.618046 2.995914 3.325779 4.055102 37 H 2.445764 6.606318 8.069470 5.293594 6.157237 38 H 4.432044 8.174266 9.334623 7.230855 8.160635 39 H 6.776564 9.925151 11.030118 9.501262 10.452808 40 H 7.123156 8.894575 8.797380 9.049820 9.978157 41 H 4.920529 6.859632 6.529003 6.602164 7.518880 42 H 5.269692 6.508434 2.254378 3.352144 3.524805 43 H 4.697683 6.961451 3.828027 2.595567 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665465 14.235331 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188093 14.596303 13 C 3.609606 2.432524 1.452940 4.917907 12.382543 14 C 4.478260 2.869540 2.437421 3.778571 11.382359 15 C 4.910350 3.726488 3.280993 3.577459 10.925790 16 C 5.525791 4.200932 4.192566 3.977521 11.034884 17 C 6.098564 5.142259 5.120023 4.764457 11.225819 18 C 6.359802 5.811040 5.489298 5.029862 11.069130 19 C 5.629132 5.334694 4.735791 4.991502 11.295030 20 C 4.744846 4.252471 3.528430 4.468574 11.369697 21 C 5.769974 4.327318 3.756563 2.409138 9.955585 22 C 7.077926 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256630 7.183226 2.307307 7.767044 24 C 9.292860 7.566016 7.256959 1.377057 6.865349 25 C 10.617963 8.979137 8.586945 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737200 4.831670 27 C 13.031120 11.342161 10.983386 4.876942 3.509229 28 C 13.200975 11.689025 11.194546 5.074826 2.595166 29 C 12.165530 10.800686 10.209812 4.230158 3.509776 30 C 10.840123 9.427251 8.869319 2.846662 4.832414 31 C 14.558300 13.094836 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146058 33 H 2.151142 3.228109 2.128609 7.335680 14.520031 34 H 5.849464 4.196176 4.458606 4.072996 11.134430 35 H 7.388258 6.890951 6.573350 5.481250 10.802760 36 H 6.017297 4.873333 4.030270 2.576584 9.736092 37 H 10.051690 8.035446 8.076281 3.350257 7.729689 38 H 11.845975 9.956113 9.789076 4.091135 5.632943 39 H 13.942458 12.180183 11.882166 5.839036 3.491988 40 H 12.478349 11.273561 10.588486 4.862997 3.493080 41 H 10.061600 8.801471 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967149 12.172062 43 H 4.155991 2.792321 2.085213 5.150368 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644960 4.113923 2.695955 1.577707 0.000000 16 C 5.021631 5.027147 3.890897 2.589624 1.476315 17 C 5.726010 5.711835 4.984421 3.826515 2.448320 18 C 6.289937 5.844779 5.306067 4.376215 2.812313 19 C 5.789551 4.943464 4.520923 3.906187 2.442495 20 C 4.864313 3.896232 3.188051 2.689843 1.467197 21 C 5.469971 4.785524 2.599135 1.467058 1.586588 22 C 6.606104 6.171738 3.887824 2.619374 2.679694 23 C 8.505250 8.404519 6.089240 4.792490 4.887786 24 C 8.791400 8.375734 6.051000 4.834616 4.712705 25 C 10.188741 9.646705 7.336813 6.189786 5.937498 26 C 11.279650 10.865041 8.500523 7.333143 7.178849 27 C 12.569213 12.057793 9.711621 8.584610 8.344283 28 C 12.872226 12.166014 9.907450 8.852447 8.462420 29 C 11.937532 11.099092 8.936306 7.939748 7.447086 30 C 10.574420 9.795809 7.607507 6.570262 6.118043 31 C 14.267236 13.502451 11.269565 10.247529 9.816358 32 H 1.080243 3.137454 4.463135 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110611 5.455591 4.160108 2.758247 2.217531 35 H 7.341244 6.891687 6.352958 5.386900 3.813213 36 H 5.941801 4.880692 2.756758 2.175212 2.211894 37 H 9.280218 9.329027 7.030969 5.733315 5.866132 38 H 11.216720 10.978593 8.584620 7.387061 7.378413 39 H 13.423549 12.993923 10.616239 9.476016 9.294183 40 H 12.358486 11.378629 9.331431 8.420117 7.825703 41 H 9.895273 8.989977 6.913674 5.949703 5.388336 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904380 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741730 4.075266 3.659969 2.644534 22 C 3.097975 4.146965 4.666200 4.600612 3.857442 23 C 4.748954 5.608741 6.341461 6.640805 6.123948 24 C 4.808860 5.543868 5.971865 6.149615 5.719500 25 C 6.040105 6.588631 6.824420 7.025597 6.758658 26 C 7.157945 7.707477 8.052517 8.349296 8.087568 27 C 8.343423 8.780411 8.990992 9.289902 9.131282 28 C 8.570291 8.887631 8.871260 9.091599 9.042228 29 C 7.671734 7.947142 7.781994 7.900378 7.883240 30 C 6.365333 6.746601 6.681955 6.777339 6.653771 31 C 9.925085 10.165352 10.063424 10.287629 10.313622 32 H 5.546293 6.172359 6.862310 6.520844 5.704342 33 H 5.512607 6.112443 6.000173 4.918113 3.920408 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394353 3.716514 2.709000 37 H 5.579948 6.385120 7.204788 7.609456 7.135622 38 H 7.262242 7.902792 8.427185 8.776940 8.434035 39 H 9.229284 9.676605 9.957990 10.307146 10.139904 40 H 8.128647 8.299142 7.947022 7.990233 8.070941 41 H 5.772403 6.112979 5.893434 5.864557 5.762550 42 H 4.309330 5.251267 5.279071 4.282274 2.975565 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048441 9.453521 10.878665 33 H 5.002714 6.455978 8.792339 8.602989 9.779290 34 H 2.953045 3.062202 4.298922 4.661953 5.985737 35 H 4.925153 5.327575 6.757413 6.302677 6.966236 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035367 2.679222 2.147706 42 H 2.758858 4.154236 6.485830 6.219352 7.373299 43 H 3.083156 4.120394 6.095780 6.160560 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227527 13.597631 12.712127 11.339854 33 H 11.050670 12.175305 12.169568 11.034290 9.786165 34 H 6.959053 8.217542 8.618650 7.865105 6.540019 35 H 8.147992 8.965679 8.753351 7.673365 6.706298 36 H 6.255374 7.325716 7.328338 6.259448 4.971751 37 H 2.922494 4.252458 5.282278 5.303564 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736375 9.784388 8.718156 7.449973 43 H 8.519372 9.748358 10.033698 9.152523 7.834435 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458329 4.167036 0.000000 34 H 10.004962 5.503873 6.081078 0.000000 35 H 9.855043 7.875616 6.994344 4.191257 0.000000 36 H 8.646498 6.864668 4.863681 3.962581 5.180595 37 H 6.621880 9.745301 9.770694 5.004182 7.561217 38 H 4.582916 11.781663 11.257167 6.903984 8.592407 39 H 2.675719 14.045221 13.147582 9.022979 9.919999 40 H 2.676319 13.173743 11.220496 8.446089 7.760119 41 H 4.595836 10.704770 8.914389 6.102947 5.947991 42 H 11.093317 5.195741 2.573333 4.785473 6.273272 43 H 11.398791 4.810915 3.530609 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279650 0.000000 39 H 8.314387 4.705794 2.453752 0.000000 40 H 6.591366 6.321155 4.956601 4.303256 0.000000 41 H 4.195524 4.776354 4.296313 4.955367 2.475280 42 H 2.491682 7.491130 8.824418 10.690400 8.998545 43 H 3.228091 6.971488 8.519759 10.598540 9.611421 41 42 43 41 H 0.000000 42 H 6.658475 0.000000 43 H 7.237101 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200717819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859224307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000003 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2777 1242. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000000244 -0.000000110 2 9 -0.000000298 -0.000001649 0.000000035 3 9 -0.000001209 0.000001145 0.000000095 4 8 0.000001039 0.000000627 -0.000000090 5 1 0.000001185 0.000000772 -0.000000135 6 7 -0.000000036 0.000001994 0.000000008 7 7 0.000000860 0.000001468 -0.000000110 8 7 0.000000264 0.000001759 -0.000000020 9 7 0.000000086 -0.000000151 -0.000000036 10 7 -0.000000952 -0.000001955 0.000000119 11 6 0.000000644 0.000001592 -0.000000156 12 6 -0.000000228 0.000002116 0.000000012 13 6 0.000000256 0.000001677 -0.000000080 14 6 0.000000426 0.000000962 0.000000010 15 6 -0.000000419 0.000000217 -0.000000047 16 6 0.000000052 -0.000000486 0.000000001 17 6 -0.000000424 -0.000000977 0.000000099 18 6 -0.000001328 -0.000000933 0.000000127 19 6 -0.000001470 0.000000003 0.000000131 20 6 -0.000000993 0.000000317 0.000000144 21 6 0.000000010 0.000000578 -0.000000009 22 6 0.000000380 0.000000084 -0.000000029 23 6 0.000001137 -0.000000738 -0.000000098 24 6 0.000000543 -0.000000569 -0.000000060 25 6 0.000000195 -0.000000902 0.000000005 26 6 0.000000625 -0.000001230 -0.000000011 27 6 0.000000368 -0.000001541 -0.000000049 28 6 -0.000000406 -0.000001406 0.000000089 29 6 -0.000000848 -0.000001101 0.000000080 30 6 -0.000000533 -0.000000747 0.000000088 31 6 -0.000000672 -0.000001726 0.000000070 32 1 0.000000990 0.000001439 -0.000000117 33 1 -0.000000730 0.000002361 0.000000028 34 1 0.000000584 -0.000000578 -0.000000042 35 1 -0.000001655 -0.000001322 0.000000150 36 1 -0.000000416 0.000000897 0.000000022 37 1 0.000001651 -0.000001052 -0.000000135 38 1 0.000001252 -0.000001274 -0.000000102 39 1 0.000000728 -0.000001775 -0.000000044 40 1 -0.000001440 -0.000001025 0.000000153 41 1 -0.000000913 -0.000000541 0.000000101 42 1 -0.000000307 0.000001886 0.000000007 43 1 0.000000640 0.000002027 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000880 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 0.000000022 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities 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= 2.59D-11 DEPred=-2.28D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.07705062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77715 0.22285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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-0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.753968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728633 5.240388 7.314396 2 9 0 -1.080638 8.017090 3.887011 3 9 0 3.943609 9.708296 4.068815 4 8 0 3.113797 5.632458 4.849642 5 1 0 3.281598 5.418361 3.910211 6 7 0 5.204502 7.488159 0.927158 7 7 0 4.348014 6.049861 2.433580 8 7 0 4.956672 7.084289 3.061651 9 7 0 2.067640 7.504426 8.474064 10 7 0 -0.542213 9.411720 15.372986 11 6 0 4.520756 6.341025 1.156782 12 6 0 5.456269 7.929053 2.149071 13 6 0 4.961087 7.153289 4.512945 14 6 0 3.563058 6.915943 5.054268 15 6 0 2.450668 8.030459 4.956281 16 6 0 1.092899 7.559627 4.618221 17 6 0 0.153870 8.435537 4.211366 18 6 0 0.396602 9.854051 4.352603 19 6 0 1.686369 10.264969 4.332911 20 6 0 2.694074 9.394444 4.473618 21 6 0 3.120415 7.537265 6.307378 22 6 0 2.339116 6.871201 7.369669 23 6 0 1.068062 5.464917 8.880164 24 6 0 1.346606 6.719939 9.346404 25 6 0 0.942619 7.281766 10.650063 26 6 0 0.409620 6.470476 11.659748 27 6 0 0.024001 7.013117 12.874828 28 6 0 0.173778 8.386758 13.098849 29 6 0 0.711795 9.207165 12.101267 30 6 0 1.091802 8.653220 10.888914 31 6 0 -0.222097 8.953565 14.356555 32 1 0 4.140554 5.702646 0.372663 33 1 0 5.982660 8.833431 2.414481 34 1 0 0.856272 6.508224 4.715143 35 1 0 -0.442593 10.492120 4.624834 36 1 0 3.766600 8.309356 6.712132 37 1 0 0.510234 4.672841 9.357716 38 1 0 0.301954 5.402389 11.507409 39 1 0 -0.386381 6.377726 13.651193 40 1 0 0.828456 10.270497 12.276960 41 1 0 1.508811 9.282363 10.111845 42 1 0 5.361592 8.118921 4.807345 43 1 0 5.603857 6.362648 4.907863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229632 0.000000 3 F 5.949969 5.304365 0.000000 4 O 2.854367 4.920001 4.232108 0.000000 5 H 3.745912 5.077699 4.343612 0.978021 0.000000 6 N 7.611238 6.967315 4.048316 4.816695 4.108555 7 N 5.598105 5.954219 4.027616 2.744972 1.927816 8 N 5.648544 6.164450 2.987656 2.949730 2.510228 9 N 2.566247 5.587087 5.270913 4.211312 5.162763 10 N 9.354016 11.582855 12.165313 11.763928 12.726495 11 C 6.850078 6.452825 4.489048 4.014824 3.157244 12 C 6.914100 6.764565 3.023122 4.249071 3.759573 13 C 4.685732 6.135176 2.785781 2.416355 2.488765 14 C 3.358687 4.913138 2.985494 1.375151 1.905476 15 C 3.723780 3.689667 2.414872 2.490285 2.933899 16 C 3.612809 2.338419 3.611811 2.802064 3.142722 17 C 4.724157 1.343247 4.000295 4.126235 4.356228 18 C 5.642022 2.402799 3.561325 5.045002 5.309827 19 C 5.842727 3.592787 2.339821 4.874907 5.119868 20 C 5.124284 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872089 3.225243 2.398609 3.203458 22 C 1.742210 5.013650 4.638873 2.912928 3.868704 23 C 1.714175 6.005170 7.030229 4.523075 5.440803 24 C 2.542454 6.113845 6.597549 4.952419 5.915277 25 C 3.988949 7.097404 7.629340 6.409299 7.373514 26 C 4.704784 8.064014 8.977462 7.375120 8.331298 27 C 6.080028 9.110931 10.008656 8.709574 9.670551 28 C 6.765879 9.304203 9.874189 9.180376 10.144013 29 C 6.299477 8.491355 8.672718 8.434110 9.383620 30 C 4.982987 7.358723 7.467245 7.048849 7.997613 31 C 8.196647 10.546347 11.124761 10.608456 11.571502 32 H 7.363335 6.705828 5.453950 4.593746 3.651420 33 H 7.417268 7.261194 2.767660 4.940304 4.603873 34 H 3.020685 2.591158 4.493311 2.425175 2.778115 35 H 6.287182 2.660312 4.490245 6.026173 6.334297 36 H 3.732908 5.618047 2.995913 3.325779 4.055102 37 H 2.445764 6.606322 8.069470 5.293594 6.157237 38 H 4.432044 8.174270 9.334622 7.230854 8.160634 39 H 6.776564 9.925158 11.030118 9.501262 10.452808 40 H 7.123157 8.894590 8.797380 9.049820 9.978158 41 H 4.920530 6.859645 6.529003 6.602164 7.518880 42 H 5.269692 6.508434 2.254378 3.352144 3.524805 43 H 4.697684 6.961450 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618408 6.149572 0.000000 10 N 15.665464 14.235331 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188091 14.596301 13 C 3.609606 2.432523 1.452940 4.917906 12.382541 14 C 4.478259 2.869540 2.437421 3.778570 11.382359 15 C 4.910348 3.726488 3.280993 3.577460 10.925793 16 C 5.525788 4.200932 4.192564 3.977524 11.034891 17 C 6.098559 5.142258 5.120021 4.764461 11.225829 18 C 6.359797 5.811039 5.489296 5.029866 11.069140 19 C 5.629129 5.334694 4.735790 4.991505 11.295037 20 C 4.744844 4.252471 3.528430 4.468575 11.369700 21 C 5.769973 4.327318 3.756563 2.409138 9.955585 22 C 7.077924 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183226 2.307307 7.767044 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586944 2.459720 5.389567 26 C 11.798943 10.040421 9.745754 3.737200 4.831670 27 C 13.031119 11.342161 10.983385 4.876942 3.509228 28 C 13.200974 11.689025 11.194545 5.074826 2.595166 29 C 12.165529 10.800687 10.209810 4.230158 3.509776 30 C 10.840122 9.427252 8.869318 2.846662 4.832414 31 C 14.558299 13.094837 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146059 33 H 2.151142 3.228110 2.128609 7.335679 14.520028 34 H 5.849461 4.196176 4.458605 4.072999 11.134436 35 H 7.388253 6.890950 6.573349 5.481256 10.802775 36 H 6.017296 4.873333 4.030270 2.576584 9.736090 37 H 10.051690 8.035446 8.076281 3.350257 7.729689 38 H 11.845975 9.956114 9.789076 4.091135 5.632943 39 H 13.942457 12.180183 11.882165 5.839036 3.491987 40 H 12.478348 11.273562 10.588484 4.862997 3.493080 41 H 10.061599 8.801472 8.150123 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967148 12.172059 43 H 4.155992 2.792320 2.085212 5.150367 12.513585 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644959 4.113921 2.695956 1.577707 0.000000 16 C 5.021629 5.027144 3.890896 2.589624 1.476315 17 C 5.726007 5.711831 4.984420 3.826515 2.448320 18 C 6.289934 5.844775 5.306067 4.376215 2.812313 19 C 5.789550 4.943461 4.520923 3.906187 2.442495 20 C 4.864313 3.896230 3.188051 2.689843 1.467196 21 C 5.469971 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679695 23 C 8.505250 8.404519 6.089240 4.792490 4.887787 24 C 8.791400 8.375732 6.051000 4.834616 4.712706 25 C 10.188741 9.646703 7.336812 6.189786 5.937500 26 C 11.279649 10.865040 8.500523 7.333143 7.178850 27 C 12.569213 12.057792 9.711620 8.584610 8.344285 28 C 12.872226 12.166012 9.907448 8.852446 8.462422 29 C 11.937533 11.099090 8.936303 7.939748 7.447089 30 C 10.574420 9.795808 7.607506 6.570261 6.118045 31 C 14.267236 13.502449 11.269563 10.247529 9.816361 32 H 1.080243 3.137455 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110609 5.455589 4.160108 2.758247 2.217531 35 H 7.341241 6.891683 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756758 2.175212 2.211894 37 H 9.280217 9.329027 7.030969 5.733315 5.866132 38 H 11.216720 10.978592 8.584620 7.387061 7.378414 39 H 13.423549 12.993922 10.616238 9.476016 9.294185 40 H 12.358487 11.378627 9.331428 8.420117 7.825706 41 H 9.895274 8.989975 6.913672 5.949703 5.388339 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075267 3.659970 2.644534 22 C 3.097976 4.146966 4.666202 4.600613 3.857442 23 C 4.748956 5.608743 6.341463 6.640806 6.123948 24 C 4.808863 5.543872 5.971869 6.149617 5.719501 25 C 6.040109 6.588637 6.824426 7.025601 6.758660 26 C 7.157948 7.707482 8.052522 8.349300 8.087570 27 C 8.343428 8.780417 8.990999 9.289906 9.131284 28 C 8.570297 8.887640 8.871269 9.091605 9.042231 29 C 7.671741 7.947153 7.782005 7.900385 7.883244 30 C 6.365339 6.746611 6.681965 6.777346 6.653774 31 C 9.925091 10.165361 10.063434 10.287636 10.313625 32 H 5.546291 6.172356 6.862308 6.520843 5.704342 33 H 5.512605 6.112439 6.000168 4.918109 3.920405 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394354 3.716514 2.708999 37 H 5.579950 6.385123 7.204790 7.609458 7.135622 38 H 7.262243 7.902794 8.427188 8.776942 8.434036 39 H 9.229288 9.676611 9.957996 10.307150 10.139905 40 H 8.128655 8.299154 7.947035 7.990241 8.070945 41 H 5.772410 6.112990 5.893446 5.864565 5.762553 42 H 4.309330 5.251268 5.279071 4.282275 2.975565 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727394 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048441 9.453521 10.878666 33 H 5.002713 6.455977 8.792338 8.602988 9.779289 34 H 2.953045 3.062203 4.298923 4.661956 5.985741 35 H 4.925155 5.327577 6.757416 6.302683 6.966245 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758858 4.154235 6.485830 6.219351 7.373297 43 H 3.083156 4.120394 6.095780 6.160559 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597632 12.712128 11.339855 33 H 11.050669 12.175303 12.169566 11.034288 9.786162 34 H 6.959056 8.217546 8.618655 7.865112 6.540025 35 H 8.148000 8.965689 8.753364 7.673380 6.706312 36 H 6.255373 7.325715 7.328336 6.259446 4.971749 37 H 2.922493 4.252458 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736374 9.784386 8.718153 7.449971 43 H 8.519371 9.748356 10.033695 9.152519 7.834432 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458327 4.167036 0.000000 34 H 10.004968 5.503871 6.081075 0.000000 35 H 9.855057 7.875612 6.994340 4.191257 0.000000 36 H 8.646496 6.864667 4.863680 3.962582 5.180597 37 H 6.621880 9.745301 9.770694 5.004184 7.561220 38 H 4.582915 11.781663 11.257167 6.903985 8.592412 39 H 2.675719 14.045222 13.147580 9.022983 9.920008 40 H 2.676319 13.173745 11.220493 8.446097 7.760136 41 H 4.595836 10.704771 8.914386 6.102954 5.948006 42 H 11.093315 5.195741 2.573333 4.785473 6.273273 43 H 11.398788 4.810915 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279649 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591363 6.321155 4.956601 4.303256 0.000000 41 H 4.195522 4.776355 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824418 10.690399 8.998542 43 H 3.228091 6.971487 8.519758 10.598538 9.611417 41 42 43 41 H 0.000000 42 H 6.658472 0.000000 43 H 7.237097 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199957666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858464168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2997 2906. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2150 1824. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000000254 -0.000000126 2 9 -0.000000357 -0.000001659 0.000000047 3 9 -0.000001236 0.000001159 0.000000113 4 8 0.000001066 0.000000571 -0.000000138 5 1 0.000001158 0.000000783 -0.000000112 6 7 0.000000022 0.000002033 -0.000000111 7 7 0.000000792 0.000001509 -0.000000035 8 7 0.000000255 0.000001726 -0.000000088 9 7 0.000000058 -0.000000151 -0.000000068 10 7 -0.000000952 -0.000001936 0.000000122 11 6 0.000000663 0.000001639 -0.000000067 12 6 -0.000000240 0.000002019 0.000000039 13 6 0.000000250 0.000001659 -0.000000069 14 6 0.000000426 0.000001045 -0.000000047 15 6 -0.000000390 0.000000136 0.000000019 16 6 0.000000026 -0.000000420 -0.000000005 17 6 -0.000000324 -0.000001059 0.000000095 18 6 -0.000001384 -0.000000837 0.000000142 19 6 -0.000001469 -0.000000057 0.000000148 20 6 -0.000000937 0.000000336 0.000000055 21 6 -0.000000044 0.000000574 -0.000000008 22 6 0.000000439 0.000000097 0.000000017 23 6 0.000001180 -0.000000750 -0.000000091 24 6 0.000000547 -0.000000552 -0.000000062 25 6 0.000000206 -0.000000887 0.000000014 26 6 0.000000670 -0.000001255 -0.000000014 27 6 0.000000383 -0.000001508 -0.000000009 28 6 -0.000000394 -0.000001417 0.000000068 29 6 -0.000000886 -0.000001078 0.000000100 30 6 -0.000000560 -0.000000769 0.000000069 31 6 -0.000000708 -0.000001744 0.000000060 32 1 0.000000987 0.000001454 -0.000000113 33 1 -0.000000725 0.000002352 0.000000025 34 1 0.000000586 -0.000000562 -0.000000042 35 1 -0.000001634 -0.000001331 0.000000196 36 1 -0.000000415 0.000000896 0.000000012 37 1 0.000001643 -0.000001057 -0.000000138 38 1 0.000001276 -0.000001275 -0.000000093 39 1 0.000000745 -0.000001779 -0.000000043 40 1 -0.000001469 -0.000001028 0.000000136 41 1 -0.000000929 -0.000000535 0.000000089 42 1 -0.000000315 0.000001884 0.000000005 43 1 0.000000659 0.000002028 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000038 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.23D-11 DEPred=-1.75D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.24825219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 -0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 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 0.000049 0.000004 NO Predicted change in Energy=-1.918315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728680 5.240366 7.314412 2 9 0 -1.080634 8.017137 3.887082 3 9 0 3.943636 9.708286 4.068822 4 8 0 3.113788 5.632452 4.849631 5 1 0 3.281573 5.418362 3.910196 6 7 0 5.204477 7.488160 0.927139 7 7 0 4.347974 6.049867 2.433557 8 7 0 4.956658 7.084278 3.061631 9 7 0 2.067660 7.504416 8.474065 10 7 0 -0.542298 9.411741 15.372940 11 6 0 4.520709 6.341038 1.156760 12 6 0 5.456265 7.929038 2.149053 13 6 0 4.961091 7.153265 4.512925 14 6 0 3.563066 6.915930 5.054263 15 6 0 2.450688 8.030461 4.956300 16 6 0 1.092908 7.559646 4.618257 17 6 0 0.153883 8.435568 4.211420 18 6 0 0.396635 9.854080 4.352660 19 6 0 1.686406 10.264983 4.332951 20 6 0 2.694102 9.394445 4.473640 21 6 0 3.120446 7.537247 6.307383 22 6 0 2.339148 6.871185 7.369676 23 6 0 1.068101 5.464900 8.880176 24 6 0 1.346630 6.719928 9.346407 25 6 0 0.942624 7.281762 10.650058 26 6 0 0.409671 6.470467 11.659762 27 6 0 0.024030 7.013114 12.874832 28 6 0 0.173738 8.386767 13.098823 29 6 0 0.711712 9.207180 12.101222 30 6 0 1.091741 8.653228 10.888879 31 6 0 -0.222161 8.953580 14.356518 32 1 0 4.140486 5.702674 0.372639 33 1 0 5.982678 8.833402 2.414466 34 1 0 0.856271 6.508246 4.715180 35 1 0 -0.442549 10.492157 4.624905 36 1 0 3.766646 8.309327 6.712136 37 1 0 0.510274 4.672824 9.357730 38 1 0 0.302060 5.402370 11.507445 39 1 0 -0.386318 6.377718 13.651212 40 1 0 0.828320 10.270521 12.276893 41 1 0 1.508716 9.282376 10.111795 42 1 0 5.361611 8.118890 4.807328 43 1 0 5.603857 6.362614 4.907829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229656 0.000000 3 F 5.949974 5.304366 0.000000 4 O 2.854365 4.920001 4.232107 0.000000 5 H 3.745911 5.077698 4.343608 0.978022 0.000000 6 N 7.611242 6.967331 4.048314 4.816698 4.108558 7 N 5.598101 5.954215 4.027605 2.744971 1.927815 8 N 5.648540 6.164454 2.987652 2.949731 2.510228 9 N 2.566248 5.587044 5.270910 4.211313 5.162762 10 N 9.354014 11.582731 12.165304 11.763929 12.726491 11 C 6.850080 6.452830 4.489040 4.014825 3.157245 12 C 6.914101 6.764582 3.023125 4.249074 3.759575 13 C 4.685722 6.135177 2.785781 2.416355 2.488765 14 C 3.358684 4.913138 2.985495 1.375150 1.905476 15 C 3.723791 3.689667 2.414872 2.490286 2.933899 16 C 3.612827 2.338419 3.611811 2.802065 3.142722 17 C 4.724179 1.343247 4.000296 4.126235 4.356227 18 C 5.642046 2.402799 3.561325 5.045002 5.309824 19 C 5.842746 3.592787 2.339821 4.874907 5.119865 20 C 5.124295 4.060747 1.350447 3.803958 4.058550 21 C 2.868237 4.872087 3.225245 2.398609 3.203458 22 C 1.742210 5.013639 4.638875 2.912929 3.868704 23 C 1.714175 6.005161 7.030231 4.523074 5.440802 24 C 2.542454 6.113804 6.597547 4.952418 5.915275 25 C 3.988949 7.097337 7.629335 6.409299 7.373512 26 C 4.704784 8.063979 8.977458 7.375120 8.331298 27 C 6.080028 9.110872 10.008650 8.709574 9.670550 28 C 6.765877 9.304099 9.874181 9.180376 10.144010 29 C 6.299475 8.491219 8.672709 8.434110 9.383616 30 C 4.982985 7.358600 7.467237 7.048849 7.997609 31 C 8.196645 10.546231 11.124753 10.608456 11.571498 32 H 7.363339 6.705830 5.453939 4.593746 3.651421 33 H 7.417269 7.261217 2.767672 4.940308 4.603876 34 H 3.020700 2.591158 4.493312 2.425176 2.778118 35 H 6.287209 2.660312 4.490245 6.026174 6.334295 36 H 3.732903 5.618046 2.995918 3.325779 4.055101 37 H 2.445765 6.606316 8.069473 5.293593 6.157236 38 H 4.432044 8.174276 9.334618 7.230853 8.160634 39 H 6.776564 9.925120 11.030112 9.501263 10.452808 40 H 7.123154 8.894423 8.797370 9.049821 9.978152 41 H 4.920527 6.859491 6.528994 6.602164 7.518874 42 H 5.269682 6.508435 2.254379 3.352143 3.524805 43 H 4.697667 6.961451 3.828027 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618405 6.149575 0.000000 10 N 15.665464 14.235329 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400099 12 C 1.323194 2.200122 1.340159 7.188097 14.596313 13 C 3.609605 2.432524 1.452940 4.917914 12.382566 14 C 4.478262 2.869537 2.437421 3.778571 11.382363 15 C 4.910355 3.726483 3.280994 3.577444 10.925763 16 C 5.525800 4.200929 4.192568 3.977493 11.034825 17 C 6.098572 5.142252 5.120024 4.764424 11.225735 18 C 6.359805 5.811030 5.489296 5.029834 11.069049 19 C 5.629132 5.334683 4.735788 4.991484 11.294977 20 C 4.744847 4.252462 3.528428 4.468562 11.369667 21 C 5.769976 4.327315 3.756563 2.409138 9.955589 22 C 7.077927 5.392144 5.045396 1.301677 8.877465 23 C 9.189884 7.256628 7.183225 2.307308 7.767041 24 C 9.292860 7.566013 7.256960 1.377057 6.865348 25 C 10.617963 8.979134 8.586949 2.459720 5.389566 26 C 11.798943 10.040418 9.745753 3.737197 4.831670 27 C 13.031119 11.342159 10.983388 4.876941 3.509228 28 C 13.200974 11.689022 11.194553 5.074827 2.595166 29 C 12.165529 10.800684 10.209823 4.230161 3.509776 30 C 10.840122 9.427248 8.869329 2.846667 4.832414 31 C 14.558299 13.094834 12.565386 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146043 33 H 2.151142 3.228110 2.128609 7.335688 14.520050 34 H 5.849478 4.196178 4.458611 4.072964 11.134367 35 H 7.388260 6.890941 6.573349 5.481221 10.802662 36 H 6.017297 4.873330 4.030268 2.576593 9.736110 37 H 10.051692 8.035444 8.076280 3.350258 7.729682 38 H 11.845973 9.956109 9.789069 4.091129 5.632943 39 H 13.942457 12.180180 11.882165 5.839033 3.491987 40 H 12.478349 11.273559 10.588502 4.863003 3.493080 41 H 10.061599 8.801468 8.150139 2.481072 5.648277 42 H 3.934257 3.308036 2.069267 4.967157 12.172089 43 H 4.155989 2.792324 2.085213 5.150383 12.513631 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612595 1.517844 0.000000 15 C 4.644959 4.113930 2.695956 1.577707 0.000000 16 C 5.021632 5.027157 3.890897 2.589624 1.476315 17 C 5.726008 5.711846 4.984421 3.826514 2.448320 18 C 6.289931 5.844786 5.306067 4.376215 2.812313 19 C 5.789543 4.943470 4.520923 3.906188 2.442495 20 C 4.864307 3.896238 3.188051 2.689844 1.467196 21 C 5.469970 4.785526 2.599134 1.467057 1.586588 22 C 6.606103 6.171741 3.887825 2.619373 2.679691 23 C 8.505250 8.404521 6.089239 4.792488 4.887785 24 C 8.791397 8.375737 6.051005 4.834616 4.712694 25 C 10.188737 9.646709 7.336824 6.189787 5.937481 26 C 11.279647 10.865042 8.500524 7.333141 7.178839 27 C 12.569210 12.057796 9.711627 8.584610 8.344268 28 C 12.872220 12.166021 9.907468 8.852449 8.462395 29 C 11.937524 11.099104 8.936333 7.939753 7.447054 30 C 10.574412 9.795820 7.607532 6.570266 6.118012 31 C 14.267229 13.502460 11.269586 10.247532 9.816332 32 H 1.080243 3.137455 4.463136 4.870627 5.411466 33 H 3.151358 1.079550 2.875766 4.061989 4.424996 34 H 5.110619 5.455604 4.160109 2.758247 2.217531 35 H 7.341237 6.891694 6.352958 5.386901 3.813213 36 H 5.941800 4.880693 2.756757 2.175212 2.211894 37 H 9.280218 9.329029 7.030967 5.733314 5.866133 38 H 11.216719 10.978588 8.584609 7.387055 7.378412 39 H 13.423547 12.993923 10.616240 9.476014 9.294173 40 H 12.358476 11.378645 9.331467 8.420125 7.825665 41 H 9.895263 8.989991 6.913708 5.949710 5.388296 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175896 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639045 3.741729 4.075267 3.659972 2.644535 22 C 3.097967 4.146958 4.666198 4.600612 3.857442 23 C 4.748949 5.608738 6.341464 6.640809 6.123950 24 C 4.808836 5.543840 5.971843 6.149602 5.719492 25 C 6.040068 6.588584 6.824379 7.025571 6.758642 26 C 7.157926 7.707454 8.052499 8.349285 8.087560 27 C 8.343394 8.780373 8.990959 9.289880 9.131268 28 C 8.570239 8.887559 8.871193 9.091555 9.042203 29 C 7.671664 7.947046 7.781900 7.900317 7.883207 30 C 6.365267 6.746512 6.681870 6.777283 6.653740 31 C 9.925028 10.165272 10.063349 10.287580 10.313594 32 H 5.546292 6.172354 6.862300 6.520832 5.704333 33 H 5.512622 6.112460 6.000188 4.918126 3.920420 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477819 4.395632 4.394357 3.716519 2.709003 37 H 5.579946 6.385121 7.204794 7.609463 7.135625 38 H 7.262244 7.902799 8.427195 8.776946 8.434035 39 H 9.229265 9.676582 9.957971 10.307133 10.139895 40 H 8.128563 8.299022 7.946901 7.990153 8.070898 41 H 5.772318 6.112862 5.893319 5.864480 5.762508 42 H 4.309330 5.251268 5.279071 4.282275 2.975565 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279691 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950435 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295024 7.319069 9.048440 9.453516 10.878657 33 H 5.002719 6.455983 8.792342 8.602996 9.779300 34 H 2.953040 3.062188 4.298910 4.661923 5.985696 35 H 4.925156 5.327574 6.757418 6.302655 6.966190 36 H 1.085130 2.130343 4.480324 3.914340 4.953606 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288215 4.840276 2.737384 2.738096 2.162764 39 H 8.220324 6.865083 5.070637 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485165 3.744686 4.035362 2.679222 2.147706 42 H 2.758857 4.154236 6.485829 6.219357 7.373311 43 H 3.083155 4.120396 6.095778 6.160571 7.452859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597618 12.712109 11.339838 33 H 11.050673 12.175311 12.169583 11.034312 9.786184 34 H 6.959029 8.217508 8.618594 7.865033 6.539951 35 H 8.147974 8.965641 8.753271 7.673252 6.706197 36 H 6.255373 7.325719 7.328353 6.259473 4.971777 37 H 2.922497 4.252458 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613643 9.736382 9.784409 8.718189 7.450004 43 H 8.519378 9.748372 10.033732 9.152570 7.834479 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458346 4.167036 0.000000 34 H 10.004902 5.503879 6.081093 0.000000 35 H 9.854952 7.875604 6.994359 4.191257 0.000000 36 H 8.646515 6.864665 4.863684 3.962577 5.180600 37 H 6.621874 9.745301 9.770698 5.004174 7.561226 38 H 4.582916 11.781664 11.257161 6.903982 8.592422 39 H 2.675719 14.045218 13.147584 9.022956 9.919979 40 H 2.676319 13.173721 11.220525 8.446004 7.759970 41 H 4.595836 10.704749 8.914415 6.102863 5.947854 42 H 11.093342 5.195740 2.573333 4.785473 6.273273 43 H 11.398830 4.810917 3.530604 4.753725 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591566 2.279663 0.000000 39 H 8.314385 4.705797 2.453753 0.000000 40 H 6.591400 6.321145 4.956601 4.303256 0.000000 41 H 4.195564 4.776344 4.296313 4.955367 2.475281 42 H 2.491680 7.491127 8.824403 10.690400 8.998591 43 H 3.228089 6.971484 8.519745 10.598546 9.611482 41 42 43 41 H 0.000000 42 H 6.658518 0.000000 43 H 7.237158 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259077 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211581997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870088214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 0.000009 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2524 1759. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001289 -0.000000317 -0.000000097 2 9 -0.000000208 -0.000001649 0.000000074 3 9 -0.000001217 0.000001101 0.000000118 4 8 0.000000986 0.000000514 -0.000000210 5 1 0.000001139 0.000000757 -0.000000092 6 7 0.000000101 0.000001972 -0.000000157 7 7 0.000000802 0.000001447 -0.000000043 8 7 0.000000392 0.000001667 -0.000000035 9 7 0.000000021 -0.000000055 0.000000166 10 7 -0.000000899 -0.000001934 0.000000196 11 6 0.000000672 0.000001717 -0.000000077 12 6 -0.000000455 0.000002141 -0.000000054 13 6 0.000000191 0.000001637 -0.000000024 14 6 0.000000662 0.000001293 0.000000052 15 6 -0.000000325 -0.000000028 -0.000000020 16 6 0.000000016 -0.000000487 -0.000000008 17 6 -0.000000645 -0.000000810 -0.000000036 18 6 -0.000001272 -0.000000843 0.000000122 19 6 -0.000001481 -0.000000229 0.000000184 20 6 -0.000001025 0.000000560 0.000000097 21 6 0.000000036 0.000000558 0.000000051 22 6 0.000000373 -0.000000003 -0.000000179 23 6 0.000001152 -0.000000657 -0.000000116 24 6 0.000000528 -0.000000622 -0.000000005 25 6 0.000000207 -0.000000880 -0.000000058 26 6 0.000000602 -0.000001237 -0.000000055 27 6 0.000000356 -0.000001603 -0.000000014 28 6 -0.000000346 -0.000001389 0.000000104 29 6 -0.000000831 -0.000001035 0.000000082 30 6 -0.000000510 -0.000000802 0.000000078 31 6 -0.000000777 -0.000001749 -0.000000014 32 1 0.000001015 0.000001447 -0.000000090 33 1 -0.000000738 0.000002335 0.000000035 34 1 0.000000578 -0.000000687 -0.000000051 35 1 -0.000001619 -0.000001362 0.000000167 36 1 -0.000000432 0.000000943 -0.000000000 37 1 0.000001709 -0.000001039 -0.000000169 38 1 0.000001226 -0.000001235 -0.000000081 39 1 0.000000726 -0.000001773 -0.000000054 40 1 -0.000001410 -0.000001039 0.000000159 41 1 -0.000000912 -0.000000539 0.000000127 42 1 -0.000000292 0.000001872 0.000000014 43 1 0.000000614 0.000002039 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000882 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 0.000000053 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.96D-11 DEPred=-1.92D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.18622753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37975 0.62025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000028 0.000004 NO Predicted change in Energy=-2.774053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728655 5.240378 7.314403 2 9 0 -1.080638 8.017108 3.887046 3 9 0 3.943618 9.708292 4.068815 4 8 0 3.113795 5.632455 4.849637 5 1 0 3.281587 5.418361 3.910204 6 7 0 5.204493 7.488160 0.927149 7 7 0 4.347995 6.049866 2.433569 8 7 0 4.956666 7.084285 3.061642 9 7 0 2.067650 7.504421 8.474065 10 7 0 -0.542253 9.411732 15.372964 11 6 0 4.520735 6.341032 1.156771 12 6 0 5.456269 7.929047 2.149062 13 6 0 4.961089 7.153280 4.512935 14 6 0 3.563062 6.915937 5.054265 15 6 0 2.450677 8.030458 4.956289 16 6 0 1.092903 7.559633 4.618237 17 6 0 0.153874 8.435549 4.211392 18 6 0 0.396615 9.854062 4.352632 19 6 0 1.686383 10.264974 4.332931 20 6 0 2.694085 9.394444 4.473627 21 6 0 3.120429 7.537257 6.307380 22 6 0 2.339131 6.871194 7.369672 23 6 0 1.068081 5.464909 8.880169 24 6 0 1.346618 6.719934 9.346406 25 6 0 0.942622 7.281764 10.650061 26 6 0 0.409639 6.470473 11.659752 27 6 0 0.024009 7.013118 12.874828 28 6 0 0.173760 8.386763 13.098837 29 6 0 0.711763 9.207171 12.101248 30 6 0 1.091780 8.653223 10.888900 31 6 0 -0.222127 8.953573 14.356537 32 1 0 4.140523 5.702660 0.372651 33 1 0 5.982672 8.833417 2.414474 34 1 0 0.856272 6.508232 4.715158 35 1 0 -0.442576 10.492134 4.624873 36 1 0 3.766620 8.309344 6.712133 37 1 0 0.510253 4.672833 9.357722 38 1 0 0.301993 5.402382 11.507422 39 1 0 -0.386362 6.377725 13.651198 40 1 0 0.828403 10.270507 12.276932 41 1 0 1.508778 9.282368 10.111826 42 1 0 5.361600 8.118908 4.807337 43 1 0 5.603858 6.362634 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229640 0.000000 3 F 5.949971 5.304365 0.000000 4 O 2.854367 4.920002 4.232107 0.000000 5 H 3.745911 5.077699 4.343609 0.978021 0.000000 6 N 7.611241 6.967328 4.048315 4.816697 4.108558 7 N 5.598103 5.954217 4.027608 2.744971 1.927816 8 N 5.648543 6.164454 2.987654 2.949731 2.510229 9 N 2.566247 5.587066 5.270913 4.211312 5.162762 10 N 9.354016 11.582795 12.165310 11.763928 12.726493 11 C 6.850079 6.452830 4.489042 4.014825 3.157246 12 C 6.914101 6.764577 3.023124 4.249073 3.759575 13 C 4.685728 6.135178 2.785781 2.416355 2.488766 14 C 3.358686 4.913139 2.985495 1.375151 1.905476 15 C 3.723784 3.689667 2.414872 2.490285 2.933898 16 C 3.612816 2.338419 3.611810 2.802065 3.142721 17 C 4.724164 1.343247 4.000295 4.126235 4.356227 18 C 5.642030 2.402799 3.561325 5.045002 5.309825 19 C 5.842733 3.592787 2.339821 4.874907 5.119866 20 C 5.124288 4.060747 1.350447 3.803958 4.058551 21 C 2.868237 4.872087 3.225245 2.398609 3.203458 22 C 1.742210 5.013644 4.638875 2.912928 3.868703 23 C 1.714175 6.005164 7.030230 4.523075 5.440803 24 C 2.542454 6.113824 6.597549 4.952419 5.915276 25 C 3.988949 7.097371 7.629339 6.409300 7.373513 26 C 4.704784 8.063992 8.977461 7.375120 8.331298 27 C 6.080028 9.110898 10.008654 8.709574 9.670550 28 C 6.765878 9.304152 9.874187 9.180376 10.144012 29 C 6.299476 8.491293 8.672715 8.434110 9.383618 30 C 4.982986 7.358668 7.467242 7.048849 7.997611 31 C 8.196647 10.546291 11.124759 10.608456 11.571500 32 H 7.363337 6.705830 5.453942 4.593746 3.651421 33 H 7.417270 7.261210 2.767669 4.940307 4.603876 34 H 3.020692 2.591158 4.493311 2.425176 2.778114 35 H 6.287190 2.660312 4.490245 6.026174 6.334296 36 H 3.732906 5.618045 2.995916 3.325779 4.055102 37 H 2.445764 6.606316 8.069472 5.293594 6.157236 38 H 4.432044 8.174264 9.334622 7.230855 8.160635 39 H 6.776564 9.925133 11.030116 9.501263 10.452808 40 H 7.123155 8.894517 8.797376 9.049820 9.978155 41 H 4.920528 6.859580 6.529000 6.602164 7.518877 42 H 5.269688 6.508435 2.254380 3.352144 3.524806 43 H 4.697677 6.961451 3.828027 2.595566 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149573 0.000000 10 N 15.665464 14.235329 13.682974 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400103 12 C 1.323194 2.200122 1.340159 7.188095 14.596307 13 C 3.609606 2.432524 1.452940 4.917910 12.382552 14 C 4.478261 2.869538 2.437421 3.778571 11.382361 15 C 4.910352 3.726483 3.280993 3.577453 10.925780 16 C 5.525795 4.200928 4.192566 3.977511 11.034861 17 C 6.098569 5.142255 5.120024 4.764443 11.225783 18 C 6.359806 5.811034 5.489298 5.029849 11.069093 19 C 5.629134 5.334688 4.735791 4.991493 11.295006 20 C 4.744847 4.252465 3.528429 4.468569 11.369684 21 C 5.769975 4.327316 3.756563 2.409138 9.955587 22 C 7.077927 5.392145 5.045396 1.301677 8.877465 23 C 9.189884 7.256629 7.183226 2.307308 7.767043 24 C 9.292860 7.566014 7.256959 1.377057 6.865348 25 C 10.617963 8.979135 8.586946 2.459720 5.389567 26 C 11.798944 10.040419 9.745755 3.737199 4.831670 27 C 13.031121 11.342160 10.983387 4.876942 3.509228 28 C 13.200975 11.689023 11.194549 5.074826 2.595166 29 C 12.165529 10.800684 10.209815 4.230159 3.509776 30 C 10.840122 9.427249 8.869322 2.846664 4.832414 31 C 14.558300 13.094835 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146051 33 H 2.151142 3.228109 2.128609 7.335684 14.520039 34 H 5.849470 4.196174 4.458608 4.072985 11.134406 35 H 7.388262 6.890945 6.573351 5.481235 10.802715 36 H 6.017297 4.873331 4.030269 2.576587 9.736099 37 H 10.051692 8.035445 8.076281 3.350258 7.729687 38 H 11.845976 9.956112 9.789075 4.091133 5.632943 39 H 13.942458 12.180182 11.882167 5.839035 3.491987 40 H 12.478349 11.273559 10.588491 4.862999 3.493080 41 H 10.061599 8.801469 8.150129 2.481067 5.648277 42 H 3.934257 3.308036 2.069268 4.967152 12.172072 43 H 4.155990 2.792323 2.085213 5.150374 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644958 4.113926 2.695955 1.577706 0.000000 16 C 5.021630 5.027152 3.890897 2.589624 1.476315 17 C 5.726009 5.711842 4.984421 3.826515 2.448320 18 C 6.289934 5.844785 5.306067 4.376215 2.812313 19 C 5.789548 4.943469 4.520923 3.906187 2.442495 20 C 4.864309 3.896236 3.188051 2.689843 1.467196 21 C 5.469970 4.785526 2.599134 1.467058 1.586588 22 C 6.606103 6.171740 3.887825 2.619373 2.679693 23 C 8.505251 8.404521 6.089240 4.792489 4.887786 24 C 8.791399 8.375735 6.051002 4.834616 4.712701 25 C 10.188739 9.646707 7.336817 6.189787 5.937492 26 C 11.279649 10.865042 8.500525 7.333142 7.178845 27 C 12.569212 12.057795 9.711624 8.584611 8.344277 28 C 12.872223 12.166017 9.907457 8.852448 8.462411 29 C 11.937529 11.099097 8.936315 7.939750 7.447074 30 C 10.574416 9.795813 7.607516 6.570263 6.118032 31 C 14.267232 13.502454 11.269573 10.247530 9.816348 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061987 4.424992 34 H 5.110613 5.455597 4.160109 2.758247 2.217531 35 H 7.341241 6.891693 6.352958 5.386900 3.813213 36 H 5.941800 4.880693 2.756758 2.175212 2.211894 37 H 9.280218 9.329029 7.030968 5.733315 5.866132 38 H 11.216720 10.978592 8.584618 7.387060 7.378413 39 H 13.423548 12.993924 10.616240 9.476016 9.294179 40 H 12.358481 11.378635 9.331444 8.420119 7.825689 41 H 9.895268 8.989982 6.913685 5.949705 5.388322 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175897 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741729 4.075265 3.659969 2.644534 22 C 3.097972 4.146961 4.666198 4.600611 3.857442 23 C 4.748953 5.608739 6.341460 6.640805 6.123948 24 C 4.808851 5.543856 5.971854 6.149608 5.719497 25 C 6.040091 6.588611 6.824401 7.025585 6.758651 26 C 7.157937 7.707464 8.052505 8.349288 8.087564 27 C 8.343411 8.780393 8.990974 9.289890 9.131275 28 C 8.570271 8.887601 8.871230 9.091578 9.042217 29 C 7.671708 7.947104 7.781955 7.900352 7.883227 30 C 6.365309 6.746567 6.681921 6.777316 6.653759 31 C 9.925062 10.165318 10.063390 10.287606 10.313610 32 H 5.546290 6.172356 6.862305 6.520838 5.704336 33 H 5.512616 6.112454 6.000184 4.918123 3.920417 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395630 4.394353 3.716514 2.709000 37 H 5.579948 6.385119 7.204788 7.609457 7.135623 38 H 7.262241 7.902790 8.427183 8.776938 8.434034 39 H 9.229275 9.676592 9.957976 10.307137 10.139899 40 H 8.128616 8.299096 7.946974 7.990200 8.070924 41 H 5.772372 6.112936 5.893390 5.864527 5.762534 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295025 7.319070 9.048441 9.453519 10.878662 33 H 5.002717 6.455981 8.792341 8.602993 9.779295 34 H 2.953044 3.062198 4.298918 4.661943 5.985723 35 H 4.925153 5.327572 6.757412 6.302664 6.966214 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288220 4.840280 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744683 4.035366 2.679222 2.147706 42 H 2.758858 4.154236 6.485830 6.219354 7.373303 43 H 3.083156 4.120395 6.095779 6.160565 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227524 13.597625 12.712119 11.339847 33 H 11.050673 12.175309 12.169575 11.034299 9.786173 34 H 6.959044 8.217529 8.618629 7.865080 6.539995 35 H 8.147978 8.965657 8.753314 7.673318 6.706256 36 H 6.255374 7.325718 7.328343 6.259457 4.971760 37 H 2.922495 4.252458 5.282276 5.303561 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736378 9.784396 8.718168 7.449984 43 H 8.519376 9.748365 10.033712 9.152540 7.834451 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458337 4.167036 0.000000 34 H 10.004940 5.503873 6.081086 0.000000 35 H 9.855001 7.875610 6.994356 4.191257 0.000000 36 H 8.646504 6.864666 4.863683 3.962580 5.180594 37 H 6.621878 9.745302 9.770697 5.004180 7.561217 38 H 4.582916 11.781664 11.257167 6.903982 8.592406 39 H 2.675719 14.045220 13.147585 9.022969 9.919983 40 H 2.676319 13.173734 11.220507 8.446059 7.760059 41 H 4.595836 10.704761 8.914399 6.102918 5.947938 42 H 11.093327 5.195740 2.573333 4.785473 6.273273 43 H 11.398807 4.810917 3.530606 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591575 2.279654 0.000000 39 H 8.314387 4.705795 2.453753 0.000000 40 H 6.591377 6.321151 4.956601 4.303256 0.000000 41 H 4.195537 4.776351 4.296313 4.955367 2.475281 42 H 2.491682 7.491129 8.824414 10.690401 8.998561 43 H 3.228091 6.971486 8.519756 10.598544 9.611443 41 42 43 41 H 0.000000 42 H 6.658490 0.000000 43 H 7.237121 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205516691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864023052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2679 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3198 1150. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001353 -0.000000324 -0.000000095 2 9 -0.000000130 -0.000001613 0.000000094 3 9 -0.000001362 0.000001057 0.000000151 4 8 0.000001029 0.000000527 -0.000000168 5 1 0.000001159 0.000000809 -0.000000066 6 7 -0.000000008 0.000002029 -0.000000060 7 7 0.000000850 0.000001495 -0.000000063 8 7 0.000000260 0.000001680 -0.000000086 9 7 -0.000000050 -0.000000104 0.000000106 10 7 -0.000000939 -0.000001989 0.000000018 11 6 0.000000639 0.000001643 -0.000000056 12 6 -0.000000256 0.000002070 0.000000004 13 6 0.000000276 0.000001681 -0.000000122 14 6 0.000000484 0.000000909 -0.000000037 15 6 -0.000000186 0.000000389 -0.000000012 16 6 -0.000000062 -0.000000506 -0.000000022 17 6 -0.000000762 -0.000000987 0.000000012 18 6 -0.000001170 -0.000000842 0.000000119 19 6 -0.000001279 -0.000000330 0.000000199 20 6 -0.000001082 0.000000680 -0.000000026 21 6 0.000000029 0.000000594 0.000000031 22 6 0.000000380 0.000000010 -0.000000075 23 6 0.000001199 -0.000000615 -0.000000078 24 6 0.000000520 -0.000000623 -0.000000029 25 6 0.000000224 -0.000000862 -0.000000034 26 6 0.000000725 -0.000001193 -0.000000103 27 6 0.000000393 -0.000001756 -0.000000030 28 6 -0.000000353 -0.000001525 -0.000000088 29 6 -0.000000818 -0.000000942 -0.000000143 30 6 -0.000000584 -0.000000880 0.000000033 31 6 -0.000000825 -0.000001531 0.000000521 32 1 0.000000973 0.000001451 -0.000000119 33 1 -0.000000705 0.000002357 0.000000032 34 1 0.000000572 -0.000000704 -0.000000027 35 1 -0.000001702 -0.000001307 0.000000180 36 1 -0.000000399 0.000000918 0.000000024 37 1 0.000001678 -0.000001039 -0.000000160 38 1 0.000001322 -0.000001270 -0.000000050 39 1 0.000000784 -0.000001776 0.000000012 40 1 -0.000001526 -0.000000982 0.000000158 41 1 -0.000000987 -0.000000530 0.000000111 42 1 -0.000000299 0.000001906 0.000000019 43 1 0.000000633 0.000002025 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000887 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 0.000000096 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.09D-11 DEPred=-2.77D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.01586834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34783 0.65217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.623975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728664 5.240372 7.314407 2 9 0 -1.080634 8.017128 3.887055 3 9 0 3.943631 9.708289 4.068824 4 8 0 3.113789 5.632454 4.849634 5 1 0 3.281580 5.418361 3.910200 6 7 0 5.204482 7.488159 0.927146 7 7 0 4.347989 6.049862 2.433565 8 7 0 4.956663 7.084279 3.061638 9 7 0 2.067651 7.504419 8.474065 10 7 0 -0.542268 9.411734 15.372956 11 6 0 4.520725 6.341031 1.156768 12 6 0 5.456262 7.929043 2.149059 13 6 0 4.961090 7.153271 4.512932 14 6 0 3.563063 6.915933 5.054265 15 6 0 2.450682 8.030461 4.956294 16 6 0 1.092905 7.559643 4.618244 17 6 0 0.153881 8.435563 4.211400 18 6 0 0.396628 9.854074 4.352639 19 6 0 1.686398 10.264981 4.332938 20 6 0 2.694096 9.394446 4.473634 21 6 0 3.120435 7.537252 6.307382 22 6 0 2.339135 6.871190 7.369673 23 6 0 1.068088 5.464905 8.880172 24 6 0 1.346620 6.719931 9.346406 25 6 0 0.942621 7.281763 10.650059 26 6 0 0.409661 6.470468 11.659760 27 6 0 0.024028 7.013113 12.874834 28 6 0 0.173751 8.386764 13.098832 29 6 0 0.711730 9.207176 12.101234 30 6 0 1.091752 8.653227 10.888888 31 6 0 -0.222140 8.953575 14.356531 32 1 0 4.140510 5.702661 0.372647 33 1 0 5.982666 8.833413 2.414471 34 1 0 0.856270 6.508242 4.715166 35 1 0 -0.442559 10.492151 4.624879 36 1 0 3.766632 8.309335 6.712136 37 1 0 0.510262 4.672829 9.357726 38 1 0 0.302039 5.402373 11.507438 39 1 0 -0.386324 6.377717 13.651212 40 1 0 0.828350 10.270515 12.276909 41 1 0 1.508732 9.282374 10.111806 42 1 0 5.361606 8.118897 4.807335 43 1 0 5.603855 6.362622 4.907840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229653 0.000000 3 F 5.949972 5.304366 0.000000 4 O 2.854367 4.920001 4.232107 0.000000 5 H 3.745912 5.077700 4.343610 0.978021 0.000000 6 N 7.611240 6.967320 4.048316 4.816695 4.108555 7 N 5.598103 5.954218 4.027613 2.744971 1.927815 8 N 5.648541 6.164452 2.987655 2.949730 2.510227 9 N 2.566248 5.587059 5.270910 4.211313 5.162763 10 N 9.354015 11.582776 12.165305 11.763929 12.726493 11 C 6.850079 6.452827 4.489045 4.014824 3.157243 12 C 6.914099 6.764569 3.023122 4.249071 3.759572 13 C 4.685725 6.135177 2.785780 2.416355 2.488764 14 C 3.358686 4.913138 2.985494 1.375151 1.905476 15 C 3.723789 3.689667 2.414872 2.490286 2.933900 16 C 3.612824 2.338419 3.611811 2.802065 3.142724 17 C 4.724176 1.343247 4.000296 4.126235 4.356229 18 C 5.642042 2.402799 3.561325 5.045002 5.309826 19 C 5.842742 3.592787 2.339821 4.874907 5.119867 20 C 5.124293 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872088 3.225243 2.398609 3.203458 22 C 1.742211 5.013644 4.638873 2.912929 3.868704 23 C 1.714175 6.005170 7.030229 4.523075 5.440803 24 C 2.542454 6.113820 6.597547 4.952419 5.915276 25 C 3.988949 7.097362 7.629335 6.409300 7.373514 26 C 4.704784 8.063999 8.977458 7.375120 8.331299 27 C 6.080028 9.110900 10.008650 8.709574 9.670551 28 C 6.765878 9.304136 9.874182 9.180377 10.144012 29 C 6.299476 8.491261 8.672710 8.434111 9.383618 30 C 4.982985 7.358637 7.467238 7.048850 7.997611 31 C 8.196646 10.546273 11.124754 10.608457 11.571500 32 H 7.363338 6.705830 5.453946 4.593745 3.651419 33 H 7.417267 7.261200 2.767662 4.940304 4.603873 34 H 3.020698 2.591158 4.493312 2.425176 2.778118 35 H 6.287205 2.660312 4.490245 6.026174 6.334297 36 H 3.732904 5.618047 2.995914 3.325779 4.055102 37 H 2.445764 6.606325 8.069472 5.293594 6.157237 38 H 4.432044 8.174287 9.334618 7.230853 8.160635 39 H 6.776564 9.925145 11.030113 9.501263 10.452809 40 H 7.123155 8.894472 8.797372 9.049821 9.978155 41 H 4.920527 6.859533 6.528995 6.602165 7.518877 42 H 5.269685 6.508435 2.254377 3.352144 3.524805 43 H 4.697672 6.961450 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149574 0.000000 10 N 15.665463 14.235331 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400101 12 C 1.323194 2.200122 1.340159 7.188093 14.596308 13 C 3.609606 2.432523 1.452940 4.917912 12.382557 14 C 4.478260 2.869539 2.437421 3.778571 11.382362 15 C 4.910350 3.726488 3.280993 3.577449 10.925773 16 C 5.525792 4.200933 4.192566 3.977503 11.034848 17 C 6.098563 5.142257 5.120022 4.764437 11.225769 18 C 6.359797 5.811036 5.489295 5.029845 11.069082 19 C 5.629127 5.334690 4.735789 4.991491 11.294998 20 C 4.744844 4.252469 3.528429 4.468565 11.369678 21 C 5.769974 4.327317 3.756563 2.409138 9.955587 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256629 7.183225 2.307308 7.767043 24 C 9.292858 7.566015 7.256960 1.377057 6.865348 25 C 10.617961 8.979136 8.586947 2.459720 5.389567 26 C 11.798941 10.040419 9.745752 3.737197 4.831670 27 C 13.031118 11.342160 10.983386 4.876941 3.509229 28 C 13.200973 11.689025 11.194551 5.074826 2.595166 29 C 12.165528 10.800686 10.209820 4.230160 3.509776 30 C 10.840121 9.427251 8.869327 2.846666 4.832414 31 C 14.558298 13.094836 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146049 33 H 2.151142 3.228109 2.128609 7.335682 14.520040 34 H 5.849469 4.196179 4.458609 4.072976 11.134391 35 H 7.388253 6.890947 6.573348 5.481234 10.802703 36 H 6.017296 4.873332 4.030269 2.576590 9.736103 37 H 10.051690 8.035445 8.076280 3.350257 7.729685 38 H 11.845972 9.956110 9.789069 4.091130 5.632943 39 H 13.942455 12.180181 11.882164 5.839033 3.491987 40 H 12.478348 11.273562 10.588498 4.863002 3.493080 41 H 10.061598 8.801472 8.150136 2.481071 5.648277 42 H 3.934257 3.308037 2.069268 4.967155 12.172079 43 H 4.155991 2.792321 2.085213 5.150378 12.513615 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113923 2.695956 1.577707 0.000000 16 C 5.021631 5.027148 3.890897 2.589624 1.476315 17 C 5.726007 5.711835 4.984421 3.826515 2.448320 18 C 6.289931 5.844776 5.306067 4.376215 2.812313 19 C 5.789546 4.943461 4.520923 3.906188 2.442495 20 C 4.864310 3.896231 3.188051 2.689844 1.467196 21 C 5.469970 4.785524 2.599134 1.467057 1.586588 22 C 6.606103 6.171738 3.887825 2.619373 2.679692 23 C 8.505250 8.404519 6.089239 4.792489 4.887787 24 C 8.791398 8.375734 6.051003 4.834616 4.712698 25 C 10.188738 9.646706 7.336820 6.189787 5.937488 26 C 11.279647 10.865039 8.500522 7.333141 7.178844 27 C 12.569211 12.057792 9.711623 8.584609 8.344275 28 C 12.872222 12.166017 9.907461 8.852448 8.462405 29 C 11.937527 11.099098 8.936325 7.939752 7.447065 30 C 10.574415 9.795815 7.607526 6.570265 6.118022 31 C 14.267231 13.502455 11.269578 10.247531 9.816342 32 H 1.080243 3.137455 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061984 4.424986 34 H 5.110615 5.455594 4.160109 2.758247 2.217531 35 H 7.341238 6.891684 6.352958 5.386902 3.813214 36 H 5.941800 4.880691 2.756758 2.175212 2.211894 37 H 9.280217 9.329027 7.030967 5.733314 5.866134 38 H 11.216718 10.978586 8.584609 7.387056 7.378415 39 H 13.423547 12.993920 10.616237 9.476014 9.294179 40 H 12.358480 11.378639 9.331457 8.420123 7.825677 41 H 9.895267 8.989986 6.913700 5.949709 5.388308 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639046 3.741730 4.075268 3.659972 2.644535 22 C 3.097970 4.146962 4.666201 4.600613 3.857442 23 C 4.748955 5.608744 6.341468 6.640811 6.123950 24 C 4.808846 5.543853 5.971855 6.149609 5.719495 25 C 6.040082 6.588604 6.824397 7.025583 6.758648 26 C 7.157938 7.707470 8.052514 8.349294 8.087564 27 C 8.343409 8.780394 8.990979 9.289893 9.131274 28 C 8.570259 8.887588 8.871221 9.091573 9.042212 29 C 7.671688 7.947079 7.781933 7.900338 7.883217 30 C 6.365288 6.746542 6.681899 6.777302 6.653750 31 C 9.925050 10.165304 10.063380 10.287600 10.313605 32 H 5.546293 6.172356 6.862304 6.520838 5.704339 33 H 5.512610 6.112444 6.000172 4.918111 3.920408 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477820 4.395632 4.394356 3.716518 2.709001 37 H 5.579951 6.385127 7.204798 7.609465 7.135626 38 H 7.262250 7.902808 8.427202 8.776950 8.434037 39 H 9.229278 9.676601 9.957988 10.307144 10.139900 40 H 8.128590 8.299061 7.946941 7.990179 8.070911 41 H 5.772343 6.112897 5.893354 5.864503 5.762519 42 H 4.309330 5.251268 5.279071 4.282275 2.975565 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137207 3.768407 2.486330 1.400068 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319070 9.048441 9.453518 10.878660 33 H 5.002714 6.455979 8.792338 8.602990 9.779293 34 H 2.953042 3.062194 4.298918 4.661935 5.985712 35 H 4.925157 5.327577 6.757423 6.302668 6.966212 36 H 1.085130 2.130343 4.480324 3.914337 4.953603 37 H 4.931787 3.482804 1.080098 2.211391 2.943399 38 H 6.288216 4.840277 2.737384 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485163 3.744685 4.035363 2.679222 2.147706 42 H 2.758858 4.154236 6.485829 6.219356 7.373307 43 H 3.083155 4.120396 6.095777 6.160567 7.452852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597623 12.712116 11.339844 33 H 11.050668 12.175305 12.169575 11.034302 9.786176 34 H 6.959043 8.217524 8.618615 7.865058 6.539973 35 H 8.147991 8.965666 8.753306 7.673292 6.706232 36 H 6.255371 7.325716 7.328347 6.259466 4.971770 37 H 2.922497 4.252458 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613641 9.736377 9.784402 8.718180 7.449996 43 H 8.519372 9.748364 10.033719 9.152556 7.834467 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458337 4.167036 0.000000 34 H 10.004925 5.503877 6.081081 0.000000 35 H 9.854991 7.875608 6.994343 4.191257 0.000000 36 H 8.646509 6.864667 4.863681 3.962578 5.180599 37 H 6.621876 9.745301 9.770694 5.004181 7.561231 38 H 4.582916 11.781664 11.257158 6.903990 8.592431 39 H 2.675719 14.045220 13.147578 9.022970 9.920000 40 H 2.676320 13.173729 11.220513 8.446031 7.760019 41 H 4.595836 10.704757 8.914405 6.102888 5.947896 42 H 11.093334 5.195741 2.573333 4.785473 6.273273 43 H 11.398816 4.810915 3.530609 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279661 0.000000 39 H 8.314383 4.705798 2.453753 0.000000 40 H 6.591391 6.321147 4.956601 4.303256 0.000000 41 H 4.195554 4.776346 4.296313 4.955367 2.475281 42 H 2.491682 7.491127 8.824404 10.690396 8.998579 43 H 3.228090 6.971483 8.519744 10.598539 9.611465 41 42 43 41 H 0.000000 42 H 6.658508 0.000000 43 H 7.237144 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259071 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206804065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8865310378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000012 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3213 3078. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001365 -0.000000190 -0.000000083 2 9 -0.000000291 -0.000001648 0.000000049 3 9 -0.000001098 0.000001207 0.000000083 4 8 0.000001034 0.000000614 -0.000000020 5 1 0.000001162 0.000000750 -0.000000197 6 7 -0.000000084 0.000001987 0.000000015 7 7 0.000000760 0.000001454 -0.000000114 8 7 0.000000291 0.000001750 0.000000040 9 7 0.000000107 -0.000000142 -0.000000048 10 7 -0.000000944 -0.000001973 0.000000100 11 6 0.000000784 0.000001636 -0.000000190 12 6 -0.000000212 0.000002088 -0.000000107 13 6 0.000000199 0.000001645 0.000000025 14 6 0.000000474 0.000001167 0.000000039 15 6 -0.000000433 0.000000017 0.000000005 16 6 0.000000047 -0.000000467 -0.000000028 17 6 -0.000000363 -0.000000909 0.000000056 18 6 -0.000001292 -0.000000890 0.000000149 19 6 -0.000001607 -0.000000059 0.000000187 20 6 -0.000001084 0.000000306 0.000000065 21 6 -0.000000049 0.000000556 -0.000000053 22 6 0.000000458 0.000000079 -0.000000073 23 6 0.000001111 -0.000000751 -0.000000082 24 6 0.000000536 -0.000000613 -0.000000051 25 6 0.000000207 -0.000000921 0.000000020 26 6 0.000000613 -0.000001220 -0.000000014 27 6 0.000000362 -0.000001568 -0.000000076 28 6 -0.000000392 -0.000001401 0.000000061 29 6 -0.000000826 -0.000001099 0.000000085 30 6 -0.000000528 -0.000000733 0.000000109 31 6 -0.000000679 -0.000001693 0.000000102 32 1 0.000000992 0.000001450 -0.000000098 33 1 -0.000000737 0.000002346 0.000000031 34 1 0.000000593 -0.000000573 -0.000000035 35 1 -0.000001624 -0.000001350 0.000000159 36 1 -0.000000431 0.000000903 0.000000014 37 1 0.000001634 -0.000001063 -0.000000135 38 1 0.000001223 -0.000001271 -0.000000109 39 1 0.000000711 -0.000001775 -0.000000044 40 1 -0.000001429 -0.000001029 0.000000160 41 1 -0.000000904 -0.000000534 0.000000109 42 1 -0.000000301 0.000001889 0.000000006 43 1 0.000000648 0.000002028 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000881 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 0.000000044 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.05D-11 DEPred=-3.62D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.63418745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66309 0.33691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.871001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728661 5.240374 7.314406 2 9 0 -1.080635 8.017122 3.887052 3 9 0 3.943626 9.708289 4.068819 4 8 0 3.113791 5.632455 4.849635 5 1 0 3.281582 5.418361 3.910202 6 7 0 5.204487 7.488159 0.927147 7 7 0 4.347990 6.049864 2.433566 8 7 0 4.956664 7.084281 3.061639 9 7 0 2.067650 7.504420 8.474064 10 7 0 -0.542263 9.411732 15.372959 11 6 0 4.520728 6.341032 1.156769 12 6 0 5.456267 7.929043 2.149060 13 6 0 4.961089 7.153274 4.512933 14 6 0 3.563062 6.915935 5.054265 15 6 0 2.450680 8.030460 4.956292 16 6 0 1.092904 7.559640 4.618241 17 6 0 0.153879 8.435558 4.211397 18 6 0 0.396624 9.854070 4.352637 19 6 0 1.686393 10.264979 4.332936 20 6 0 2.694092 9.394445 4.473631 21 6 0 3.120433 7.537254 6.307381 22 6 0 2.339134 6.871192 7.369673 23 6 0 1.068085 5.464907 8.880171 24 6 0 1.346619 6.719932 9.346406 25 6 0 0.942621 7.281763 10.650060 26 6 0 0.409654 6.470469 11.659758 27 6 0 0.024023 7.013114 12.874832 28 6 0 0.173754 8.386763 13.098834 29 6 0 0.711740 9.207175 12.101238 30 6 0 1.091761 8.653226 10.888891 31 6 0 -0.222135 8.953574 14.356533 32 1 0 4.140513 5.702662 0.372649 33 1 0 5.982671 8.833412 2.414473 34 1 0 0.856271 6.508239 4.715163 35 1 0 -0.442565 10.492145 4.624878 36 1 0 3.766627 8.309339 6.712135 37 1 0 0.510259 4.672830 9.357725 38 1 0 0.302025 5.402376 11.507433 39 1 0 -0.386335 6.377719 13.651208 40 1 0 0.828366 10.270513 12.276917 41 1 0 1.508745 9.282372 10.111812 42 1 0 5.361604 8.118900 4.807335 43 1 0 5.603856 6.362626 4.907843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229649 0.000000 3 F 5.949972 5.304365 0.000000 4 O 2.854366 4.920001 4.232107 0.000000 5 H 3.745911 5.077699 4.343610 0.978021 0.000000 6 N 7.611240 6.967324 4.048315 4.816696 4.108557 7 N 5.598102 5.954217 4.027610 2.744971 1.927816 8 N 5.648541 6.164453 2.987654 2.949731 2.510228 9 N 2.566248 5.587061 5.270911 4.211312 5.162762 10 N 9.354015 11.582783 12.165308 11.763928 12.726493 11 C 6.850078 6.452828 4.489043 4.014825 3.157245 12 C 6.914100 6.764574 3.023123 4.249073 3.759574 13 C 4.685726 6.135177 2.785781 2.416355 2.488765 14 C 3.358685 4.913138 2.985494 1.375151 1.905476 15 C 3.723788 3.689667 2.414872 2.490285 2.933899 16 C 3.612822 2.338419 3.611811 2.802065 3.142722 17 C 4.724172 1.343247 4.000295 4.126235 4.356228 18 C 5.642038 2.402799 3.561325 5.045002 5.309826 19 C 5.842739 3.592787 2.339821 4.874907 5.119866 20 C 5.124291 4.060747 1.350447 3.803958 4.058551 21 C 2.868237 4.872088 3.225244 2.398609 3.203458 22 C 1.742210 5.013644 4.638874 2.912928 3.868703 23 C 1.714175 6.005168 7.030230 4.523074 5.440802 24 C 2.542454 6.113822 6.597548 4.952418 5.915276 25 C 3.988949 7.097366 7.629337 6.409299 7.373513 26 C 4.704784 8.063998 8.977460 7.375119 8.331298 27 C 6.080028 9.110900 10.008653 8.709574 9.670550 28 C 6.765878 9.304142 9.874185 9.180376 10.144011 29 C 6.299476 8.491272 8.672713 8.434110 9.383617 30 C 4.982985 7.358647 7.467240 7.048849 7.997611 31 C 8.196647 10.546279 11.124757 10.608456 11.571500 32 H 7.363337 6.705829 5.453943 4.593746 3.651420 33 H 7.417268 7.261206 2.767666 4.940306 4.603875 34 H 3.020697 2.591158 4.493312 2.425176 2.778116 35 H 6.287200 2.660312 4.490245 6.026174 6.334296 36 H 3.732905 5.618046 2.995915 3.325779 4.055102 37 H 2.445764 6.606323 8.069472 5.293593 6.157236 38 H 4.432044 8.174280 9.334620 7.230853 8.160634 39 H 6.776564 9.925142 11.030115 9.501262 10.452808 40 H 7.123155 8.894487 8.797375 9.049821 9.978154 41 H 4.920528 6.859548 6.528998 6.602164 7.518877 42 H 5.269686 6.508435 2.254379 3.352144 3.524805 43 H 4.697672 6.961451 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149574 0.000000 10 N 15.665464 14.235330 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400102 12 C 1.323194 2.200122 1.340159 7.188094 14.596309 13 C 3.609605 2.432524 1.452940 4.917911 12.382556 14 C 4.478260 2.869539 2.437421 3.778571 11.382361 15 C 4.910351 3.726485 3.280993 3.577451 10.925776 16 C 5.525794 4.200930 4.192566 3.977506 11.034853 17 C 6.098566 5.142255 5.120023 4.764438 11.225774 18 C 6.359801 5.811034 5.489297 5.029846 11.069086 19 C 5.629131 5.334688 4.735790 4.991491 11.295001 20 C 4.744846 4.252466 3.528429 4.468567 11.369681 21 C 5.769974 4.327316 3.756563 2.409138 9.955588 22 C 7.077926 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183225 2.307308 7.767043 24 C 9.292859 7.566014 7.256959 1.377057 6.865348 25 C 10.617962 8.979135 8.586947 2.459720 5.389567 26 C 11.798942 10.040418 9.745753 3.737198 4.831670 27 C 13.031119 11.342159 10.983386 4.876941 3.509229 28 C 13.200974 11.689024 11.194550 5.074826 2.595166 29 C 12.165529 10.800685 10.209819 4.230160 3.509776 30 C 10.840122 9.427250 8.869326 2.846665 4.832415 31 C 14.558299 13.094835 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146049 33 H 2.151142 3.228110 2.128609 7.335684 14.520041 34 H 5.849469 4.196176 4.458608 4.072979 11.134397 35 H 7.388257 6.890945 6.573349 5.481233 10.802708 36 H 6.017297 4.873331 4.030269 2.576589 9.736102 37 H 10.051691 8.035445 8.076280 3.350257 7.729685 38 H 11.845973 9.956110 9.789070 4.091131 5.632943 39 H 13.942456 12.180181 11.882164 5.839034 3.491987 40 H 12.478349 11.273561 10.588496 4.863001 3.493080 41 H 10.061599 8.801470 8.150134 2.481069 5.648277 42 H 3.934257 3.308037 2.069268 4.967154 12.172077 43 H 4.155991 2.792322 2.085213 5.150377 12.513612 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644958 4.113925 2.695956 1.577707 0.000000 16 C 5.021630 5.027151 3.890897 2.589624 1.476315 17 C 5.726008 5.711839 4.984421 3.826515 2.448320 18 C 6.289932 5.844781 5.306067 4.376215 2.812313 19 C 5.789546 4.943466 4.520923 3.906187 2.442495 20 C 4.864309 3.896234 3.188051 2.689843 1.467196 21 C 5.469970 4.785525 2.599134 1.467057 1.586588 22 C 6.606103 6.171739 3.887825 2.619373 2.679693 23 C 8.505250 8.404520 6.089239 4.792489 4.887787 24 C 8.791398 8.375735 6.051003 4.834616 4.712700 25 C 10.188738 9.646707 7.336819 6.189787 5.937490 26 C 11.279648 10.865040 8.500522 7.333141 7.178845 27 C 12.569211 12.057794 9.711623 8.584609 8.344276 28 C 12.872222 12.166017 9.907460 8.852448 8.462407 29 C 11.937528 11.099099 8.936322 7.939751 7.447069 30 C 10.574415 9.795815 7.607523 6.570265 6.118026 31 C 14.267232 13.502455 11.269577 10.247531 9.816345 32 H 1.080243 3.137455 4.463136 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061986 4.424990 34 H 5.110614 5.455596 4.160109 2.758247 2.217531 35 H 7.341239 6.891689 6.352958 5.386901 3.813213 36 H 5.941800 4.880692 2.756758 2.175212 2.211894 37 H 9.280217 9.329028 7.030967 5.733314 5.866134 38 H 11.216718 10.978588 8.584611 7.387057 7.378415 39 H 13.423547 12.993922 10.616237 9.476014 9.294180 40 H 12.358480 11.378639 9.331453 8.420122 7.825682 41 H 9.895268 8.989986 6.913695 5.949708 5.388313 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741730 4.075266 3.659971 2.644534 22 C 3.097971 4.146961 4.666199 4.600612 3.857442 23 C 4.748954 5.608743 6.341465 6.640809 6.123950 24 C 4.808848 5.543854 5.971854 6.149608 5.719496 25 C 6.040086 6.588606 6.824398 7.025583 6.758649 26 C 7.157938 7.707469 8.052511 8.349292 8.087565 27 C 8.343410 8.780394 8.990977 9.289892 9.131275 28 C 8.570264 8.887593 8.871224 9.091575 9.042215 29 C 7.671695 7.947087 7.781940 7.900343 7.883221 30 C 6.365295 6.746550 6.681906 6.777307 6.653753 31 C 9.925055 10.165309 10.063384 10.287603 10.313608 32 H 5.546291 6.172355 6.862303 6.520837 5.704336 33 H 5.512614 6.112450 6.000179 4.918118 3.920413 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477820 4.395631 4.394354 3.716516 2.709001 37 H 5.579951 6.385125 7.204795 7.609462 7.135625 38 H 7.262248 7.902802 8.427196 8.776947 8.434036 39 H 9.229278 9.676599 9.957985 10.307142 10.139900 40 H 8.128599 8.299072 7.946951 7.990186 8.070917 41 H 5.772353 6.112909 5.893365 5.864511 5.762525 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453518 10.878660 33 H 5.002716 6.455980 8.792340 8.602992 9.779295 34 H 2.953043 3.062195 4.298918 4.661938 5.985716 35 H 4.925155 5.327574 6.757419 6.302666 6.966212 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482804 1.080099 2.211392 2.943399 38 H 6.288217 4.840278 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485161 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154236 6.485829 6.219355 7.373305 43 H 3.083155 4.120395 6.095777 6.160566 7.452850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227523 13.597623 12.712116 11.339845 33 H 11.050670 12.175307 12.169576 11.034303 9.786176 34 H 6.959044 8.217527 8.618621 7.865065 6.539981 35 H 8.147987 8.965663 8.753309 7.673300 6.706240 36 H 6.255372 7.325717 7.328346 6.259463 4.971767 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613642 9.736377 9.784400 8.718176 7.449993 43 H 8.519373 9.748363 10.033716 9.152551 7.834462 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458338 4.167036 0.000000 34 H 10.004931 5.503874 6.081085 0.000000 35 H 9.854994 7.875608 6.994350 4.191257 0.000000 36 H 8.646507 6.864666 4.863682 3.962579 5.180597 37 H 6.621877 9.745301 9.770695 5.004181 7.561226 38 H 4.582916 11.781663 11.257161 6.903988 8.592423 39 H 2.675719 14.045219 13.147581 9.022971 9.919995 40 H 2.676320 13.173731 11.220513 8.446041 7.760032 41 H 4.595836 10.704758 8.914405 6.102898 5.947908 42 H 11.093332 5.195741 2.573333 4.785473 6.273273 43 H 11.398813 4.810916 3.530607 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591569 2.279659 0.000000 39 H 8.314384 4.705797 2.453753 0.000000 40 H 6.591387 6.321149 4.956601 4.303257 0.000000 41 H 4.195549 4.776348 4.296313 4.955367 2.475281 42 H 2.491682 7.491127 8.824407 10.690397 8.998574 43 H 3.228091 6.971483 8.519746 10.598540 9.611458 41 42 43 41 H 0.000000 42 H 6.658503 0.000000 43 H 7.237136 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206349326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864855652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3420 2682. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001351 -0.000000238 -0.000000102 2 9 -0.000000368 -0.000001682 0.000000031 3 9 -0.000001064 0.000001202 0.000000069 4 8 0.000001042 0.000000621 -0.000000106 5 1 0.000001165 0.000000747 -0.000000171 6 7 -0.000000069 0.000002017 -0.000000027 7 7 0.000000834 0.000001338 -0.000000089 8 7 0.000000321 0.000001776 -0.000000003 9 7 0.000000069 -0.000000134 -0.000000056 10 7 -0.000000922 -0.000001953 0.000000096 11 6 0.000000724 0.000001712 -0.000000135 12 6 -0.000000280 0.000002091 -0.000000128 13 6 0.000000170 0.000001630 0.000000050 14 6 0.000000497 0.000001173 0.000000047 15 6 -0.000000431 -0.000000034 0.000000011 16 6 0.000000049 -0.000000429 0.000000001 17 6 -0.000000275 -0.000000862 0.000000095 18 6 -0.000001367 -0.000000929 0.000000127 19 6 -0.000001646 0.000000033 0.000000124 20 6 -0.000001050 0.000000245 0.000000192 21 6 -0.000000019 0.000000533 -0.000000072 22 6 0.000000428 0.000000094 -0.000000051 23 6 0.000001157 -0.000000764 -0.000000099 24 6 0.000000548 -0.000000559 -0.000000047 25 6 0.000000193 -0.000000895 0.000000033 26 6 0.000000688 -0.000001251 -0.000000017 27 6 0.000000411 -0.000001584 -0.000000014 28 6 -0.000000370 -0.000001425 0.000000013 29 6 -0.000000894 -0.000001037 0.000000055 30 6 -0.000000583 -0.000000763 0.000000070 31 6 -0.000000753 -0.000001698 0.000000154 32 1 0.000001005 0.000001450 -0.000000086 33 1 -0.000000755 0.000002348 0.000000038 34 1 0.000000590 -0.000000556 -0.000000035 35 1 -0.000001590 -0.000001363 0.000000150 36 1 -0.000000429 0.000000901 0.000000005 37 1 0.000001650 -0.000001062 -0.000000138 38 1 0.000001291 -0.000001266 -0.000000077 39 1 0.000000768 -0.000001781 -0.000000022 40 1 -0.000001489 -0.000001026 0.000000137 41 1 -0.000000955 -0.000000526 0.000000086 42 1 -0.000000304 0.000001881 -0.000000003 43 1 0.000000659 0.000002027 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000058 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.23D-11 DEPred=-5.87D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.97598052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43777 0.56223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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-0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.592410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728653 5.240376 7.314404 2 9 0 -1.080631 8.017120 3.887034 3 9 0 3.943630 9.708293 4.068833 4 8 0 3.113790 5.632456 4.849636 5 1 0 3.281586 5.418360 3.910203 6 7 0 5.204479 7.488161 0.927150 7 7 0 4.348001 6.049856 2.433570 8 7 0 4.956664 7.084281 3.061642 9 7 0 2.067648 7.504420 8.474065 10 7 0 -0.542251 9.411730 15.372966 11 6 0 4.520733 6.341027 1.156773 12 6 0 5.456255 7.929049 2.149062 13 6 0 4.961089 7.153274 4.512936 14 6 0 3.563062 6.915935 5.054267 15 6 0 2.450679 8.030461 4.956291 16 6 0 1.092905 7.559640 4.618236 17 6 0 0.153881 8.435558 4.211385 18 6 0 0.396625 9.854070 4.352624 19 6 0 1.686394 10.264980 4.332930 20 6 0 2.694093 9.394447 4.473633 21 6 0 3.120430 7.537254 6.307381 22 6 0 2.339130 6.871192 7.369673 23 6 0 1.068079 5.464908 8.880170 24 6 0 1.346616 6.719933 9.346406 25 6 0 0.942620 7.281763 10.650061 26 6 0 0.409654 6.470469 11.659759 27 6 0 0.024025 7.013113 12.874835 28 6 0 0.173759 8.386762 13.098837 29 6 0 0.711745 9.207173 12.101242 30 6 0 1.091762 8.653225 10.888894 31 6 0 -0.222127 8.953572 14.356538 32 1 0 4.140524 5.702652 0.372653 33 1 0 5.982649 8.833425 2.414474 34 1 0 0.856271 6.508240 4.715158 35 1 0 -0.442566 10.492145 4.624857 36 1 0 3.766623 8.309339 6.712136 37 1 0 0.510251 4.672833 9.357723 38 1 0 0.302022 5.402376 11.507433 39 1 0 -0.386332 6.377718 13.651210 40 1 0 0.828373 10.270511 12.276921 41 1 0 1.508747 9.282372 10.111814 42 1 0 5.361604 8.118901 4.807338 43 1 0 5.603855 6.362626 4.907846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229651 0.000000 3 F 5.949969 5.304367 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745913 5.077699 4.343615 0.978021 0.000000 6 N 7.611236 6.967303 4.048320 4.816692 4.108552 7 N 5.598105 5.954219 4.027624 2.744972 1.927815 8 N 5.648542 6.164446 2.987660 2.949729 2.510226 9 N 2.566248 5.587072 5.270904 4.211312 5.162763 10 N 9.354016 11.582806 12.165298 11.763929 12.726494 11 C 6.850077 6.452820 4.489056 4.014822 3.157242 12 C 6.914097 6.764553 3.023121 4.249068 3.759569 13 C 4.685727 6.135174 2.785780 2.416355 2.488763 14 C 3.358686 4.913137 2.985493 1.375151 1.905477 15 C 3.723787 3.689666 2.414871 2.490285 2.933902 16 C 3.612822 2.338419 3.611812 2.802064 3.142725 17 C 4.724174 1.343247 4.000297 4.126234 4.356229 18 C 5.642040 2.402799 3.561325 5.045001 5.309827 19 C 5.842741 3.592788 2.339821 4.874908 5.119870 20 C 5.124290 4.060746 1.350447 3.803958 4.058555 21 C 2.868237 4.872090 3.225239 2.398609 3.203459 22 C 1.742211 5.013649 4.638869 2.912928 3.868704 23 C 1.714175 6.005176 7.030225 4.523075 5.440804 24 C 2.542454 6.113833 6.597541 4.952419 5.915277 25 C 3.988949 7.097381 7.629329 6.409300 7.373514 26 C 4.704785 8.064014 8.977452 7.375120 8.331299 27 C 6.080028 9.110919 10.008644 8.709574 9.670551 28 C 6.765878 9.304163 9.874176 9.180376 10.144013 29 C 6.299476 8.491292 8.672704 8.434110 9.383619 30 C 4.982985 7.358665 7.467231 7.048849 7.997612 31 C 8.196647 10.546302 11.124748 10.608456 11.571501 32 H 7.363336 6.705825 5.453959 4.593744 3.651418 33 H 7.417263 7.261178 2.767652 4.940301 4.603869 34 H 3.020696 2.591158 4.493313 2.425175 2.778119 35 H 6.287204 2.660311 4.490245 6.026174 6.334298 36 H 3.732906 5.618048 2.995906 3.325779 4.055102 37 H 2.445764 6.606330 8.069468 5.293594 6.157238 38 H 4.432044 8.174295 9.334613 7.230854 8.160635 39 H 6.776565 9.925161 11.030107 9.501262 10.452809 40 H 7.123155 8.894507 8.797365 9.049821 9.978156 41 H 4.920528 6.859564 6.528988 6.602164 7.518878 42 H 5.269688 6.508433 2.254375 3.352143 3.524804 43 H 4.697675 6.961448 3.828025 2.595566 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618409 6.149573 0.000000 10 N 15.665459 14.235333 13.682974 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400102 12 C 1.323194 2.200122 1.340159 7.188089 14.596302 13 C 3.609606 2.432523 1.452940 4.917911 12.382553 14 C 4.478257 2.869542 2.437421 3.778571 11.382360 15 C 4.910344 3.726492 3.280993 3.577452 10.925778 16 C 5.525782 4.200936 4.192563 3.977510 11.034862 17 C 6.098549 5.142260 5.120018 4.764447 11.225791 18 C 6.359784 5.811040 5.489292 5.029856 11.069105 19 C 5.629119 5.334697 4.735788 4.991497 11.295011 20 C 4.744840 4.252476 3.528430 4.468566 11.369682 21 C 5.769971 4.327319 3.756563 2.409138 9.955587 22 C 7.077922 5.392148 5.045396 1.301677 8.877465 23 C 9.189879 7.256631 7.183225 2.307308 7.767043 24 C 9.292855 7.566017 7.256959 1.377057 6.865348 25 C 10.617958 8.979138 8.586946 2.459720 5.389567 26 C 11.798938 10.040421 9.745752 3.737198 4.831670 27 C 13.031115 11.342162 10.983385 4.876941 3.509229 28 C 13.200970 11.689026 11.194549 5.074826 2.595166 29 C 12.165525 10.800689 10.209817 4.230160 3.509776 30 C 10.840118 9.427253 8.869325 2.846665 4.832414 31 C 14.558295 13.094838 12.565381 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146052 33 H 2.151142 3.228110 2.128609 7.335675 14.520030 34 H 5.849459 4.196181 4.458606 4.072983 11.134405 35 H 7.388238 6.890950 6.573345 5.481247 10.802734 36 H 6.017294 4.873334 4.030269 2.576588 9.736099 37 H 10.051687 8.035447 8.076280 3.350257 7.729686 38 H 11.845969 9.956112 9.789070 4.091131 5.632943 39 H 13.942452 12.180183 11.882163 5.839034 3.491988 40 H 12.478345 11.273565 10.588495 4.863001 3.493080 41 H 10.061595 8.801474 8.150133 2.481069 5.648277 42 H 3.934258 3.308037 2.069268 4.967154 12.172074 43 H 4.155993 2.792317 2.085212 5.150376 12.513608 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612588 1.517844 0.000000 15 C 4.644960 4.113916 2.695956 1.577708 0.000000 16 C 5.021628 5.027137 3.890896 2.589624 1.476315 17 C 5.726003 5.711820 4.984419 3.826514 2.448320 18 C 6.289928 5.844762 5.306066 4.376215 2.812313 19 C 5.789547 4.943451 4.520923 3.906189 2.442496 20 C 4.864314 3.896224 3.188052 2.689844 1.467196 21 C 5.469970 4.785520 2.599135 1.467057 1.586588 22 C 6.606102 6.171734 3.887825 2.619373 2.679693 23 C 8.505249 8.404516 6.089239 4.792489 4.887787 24 C 8.791398 8.375730 6.051003 4.834616 4.712701 25 C 10.188738 9.646702 7.336818 6.189786 5.937491 26 C 11.279647 10.865035 8.500521 7.333141 7.178847 27 C 12.569211 12.057788 9.711622 8.584609 8.344278 28 C 12.872223 12.166012 9.907458 8.852447 8.462409 29 C 11.937528 11.099092 8.936320 7.939750 7.447071 30 C 10.574416 9.795809 7.607521 6.570264 6.118027 31 C 14.267232 13.502449 11.269574 10.247530 9.816347 32 H 1.080243 3.137454 4.463135 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110611 5.455584 4.160108 2.758247 2.217531 35 H 7.341234 6.891669 6.352958 5.386902 3.813214 36 H 5.941801 4.880688 2.756758 2.175211 2.211893 37 H 9.280216 9.329024 7.030968 5.733315 5.866134 38 H 11.216718 10.978584 8.584611 7.387057 7.378416 39 H 13.423547 12.993917 10.616236 9.476014 9.294182 40 H 12.358481 11.378632 9.331451 8.420121 7.825683 41 H 9.895268 8.989979 6.913694 5.949708 5.388315 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741732 4.075270 3.659973 2.644534 22 C 3.097973 4.146966 4.666205 4.600616 3.857441 23 C 4.748957 5.608749 6.341471 6.640813 6.123949 24 C 4.808853 5.543863 5.971864 6.149614 5.719496 25 C 6.040092 6.588619 6.824411 7.025591 6.758649 26 C 7.157945 7.707481 8.052524 8.349300 8.087565 27 C 8.343418 8.780408 8.990992 9.289900 9.131276 28 C 8.570272 8.887608 8.871241 9.091584 9.042215 29 C 7.671703 7.947102 7.781957 7.900352 7.883222 30 C 6.365302 6.746563 6.681921 6.777315 6.653754 31 C 9.925063 10.165326 10.063402 10.287612 10.313608 32 H 5.546292 6.172354 6.862304 6.520842 5.704344 33 H 5.512594 6.112424 6.000151 4.918093 3.920394 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395633 4.394358 3.716518 2.708999 37 H 5.579953 6.385131 7.204800 7.609466 7.135624 38 H 7.262253 7.902813 8.427208 8.776953 8.434036 39 H 9.229285 9.676613 9.958000 10.307151 10.139901 40 H 8.128607 8.299088 7.946969 7.990195 8.070917 41 H 5.772359 6.112922 5.893380 5.864519 5.762525 42 H 4.309330 5.251267 5.279071 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721048 3.028332 2.508333 1.400622 27 C 7.279690 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229605 32 H 6.295026 7.319070 9.048441 9.453519 10.878662 33 H 5.002708 6.455973 8.792334 8.602984 9.779286 34 H 2.953043 3.062197 4.298921 4.661942 5.985721 35 H 4.925160 5.327583 6.757428 6.302680 6.966231 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931787 3.482804 1.080099 2.211392 2.943399 38 H 6.288217 4.840278 2.737384 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035364 2.679222 2.147706 42 H 2.758859 4.154237 6.485830 6.219355 7.373305 43 H 3.083156 4.120396 6.095779 6.160566 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597626 12.712119 11.339847 33 H 11.050662 12.175299 12.169566 11.034292 9.786166 34 H 6.959050 8.217533 8.618628 7.865072 6.539987 35 H 8.148006 8.965685 8.753333 7.673325 6.706261 36 H 6.255371 7.325715 7.328344 6.259461 4.971765 37 H 2.922497 4.252459 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613641 9.736376 9.784398 8.718174 7.449991 43 H 8.519371 9.748361 10.033714 9.152548 7.834460 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458328 4.167036 0.000000 34 H 10.004939 5.503875 6.081068 0.000000 35 H 9.855020 7.875607 6.994322 4.191257 0.000000 36 H 8.646505 6.864668 4.863676 3.962579 5.180603 37 H 6.621877 9.745301 9.770690 5.004184 7.561235 38 H 4.582916 11.781663 11.257155 6.903994 8.592439 39 H 2.675719 14.045221 13.147573 9.022978 9.920016 40 H 2.676319 13.173734 11.220502 8.446048 7.760057 41 H 4.595836 10.704761 8.914394 6.102903 5.947930 42 H 11.093329 5.195741 2.573333 4.785473 6.273274 43 H 11.398809 4.810912 3.530614 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591568 2.279660 0.000000 39 H 8.314382 4.705798 2.453753 0.000000 40 H 6.591384 6.321149 4.956601 4.303256 0.000000 41 H 4.195547 4.776348 4.296313 4.955367 2.475281 42 H 2.491683 7.491129 8.824406 10.690396 8.998571 43 H 3.228092 6.971485 8.519746 10.598537 9.611455 41 42 43 41 H 0.000000 42 H 6.658501 0.000000 43 H 7.237135 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204819465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863325820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000008 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000250 -0.000000091 2 9 -0.000000250 -0.000001624 0.000000075 3 9 -0.000001311 0.000001117 0.000000051 4 8 0.000001034 0.000000562 -0.000000080 5 1 0.000001152 0.000000805 -0.000000116 6 7 -0.000000020 0.000001968 -0.000000048 7 7 0.000000670 0.000001646 -0.000000098 8 7 0.000000222 0.000001707 -0.000000007 9 7 0.000000055 -0.000000106 0.000000044 10 7 -0.000001012 -0.000001932 0.000000173 11 6 0.000000724 0.000001597 -0.000000162 12 6 -0.000000110 0.000002004 0.000000016 13 6 0.000000290 0.000001684 -0.000000049 14 6 0.000000455 0.000000962 -0.000000061 15 6 -0.000000236 0.000000207 0.000000076 16 6 -0.000000013 -0.000000488 -0.000000067 17 6 -0.000000575 -0.000001054 0.000000056 18 6 -0.000001263 -0.000000757 0.000000120 19 6 -0.000001402 -0.000000264 0.000000213 20 6 -0.000000974 0.000000546 0.000000015 21 6 -0.000000053 0.000000641 -0.000000040 22 6 0.000000383 0.000000029 -0.000000077 23 6 0.000001141 -0.000000686 -0.000000077 24 6 0.000000523 -0.000000646 -0.000000051 25 6 0.000000228 -0.000000902 -0.000000020 26 6 0.000000631 -0.000001231 0.000000002 27 6 0.000000371 -0.000001470 -0.000000028 28 6 -0.000000449 -0.000001383 0.000000157 29 6 -0.000000877 -0.000001138 0.000000126 30 6 -0.000000535 -0.000000734 0.000000103 31 6 -0.000000563 -0.000001804 -0.000000128 32 1 0.000000965 0.000001454 -0.000000121 33 1 -0.000000693 0.000002347 0.000000031 34 1 0.000000575 -0.000000655 -0.000000037 35 1 -0.000001681 -0.000001330 0.000000211 36 1 -0.000000406 0.000000910 0.000000040 37 1 0.000001654 -0.000001042 -0.000000145 38 1 0.000001255 -0.000001284 -0.000000105 39 1 0.000000735 -0.000001777 -0.000000060 40 1 -0.000001452 -0.000001029 0.000000137 41 1 -0.000000920 -0.000000537 0.000000104 42 1 -0.000000307 0.000001896 0.000000011 43 1 0.000000640 0.000002043 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000880 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 0.000000061 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities 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= -2.73D-12 DEPred=-3.59D-12 R= 7.60D-01 Trust test= 7.60D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.91406276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57349 0.42651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.037474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728690 5.240361 7.314416 2 9 0 -1.080636 8.017155 3.887099 3 9 0 3.943640 9.708281 4.068813 4 8 0 3.113783 5.632451 4.849628 5 1 0 3.281563 5.418363 3.910191 6 7 0 5.204484 7.488155 0.927137 7 7 0 4.347962 6.049870 2.433552 8 7 0 4.956657 7.084273 3.061628 9 7 0 2.067659 7.504416 8.474063 10 7 0 -0.542312 9.411743 15.372933 11 6 0 4.520703 6.341040 1.156755 12 6 0 5.456275 7.929029 2.149051 13 6 0 4.961091 7.153258 4.512922 14 6 0 3.563065 6.915927 5.054261 15 6 0 2.450691 8.030461 4.956301 16 6 0 1.092908 7.559653 4.618262 17 6 0 0.153885 8.435580 4.211433 18 6 0 0.396642 9.854090 4.352676 19 6 0 1.686414 10.264987 4.332962 20 6 0 2.694109 9.394446 4.473642 21 6 0 3.120449 7.537244 6.307383 22 6 0 2.339150 6.871184 7.369676 23 6 0 1.068108 5.464897 8.880178 24 6 0 1.346631 6.719927 9.346407 25 6 0 0.942623 7.281761 10.650055 26 6 0 0.409691 6.470463 11.659768 27 6 0 0.024047 7.013111 12.874837 28 6 0 0.173731 8.386768 13.098818 29 6 0 0.711683 9.207185 12.101209 30 6 0 1.091716 8.653232 10.888867 31 6 0 -0.222172 8.953582 14.356512 32 1 0 4.140473 5.702681 0.372633 33 1 0 5.982698 8.833387 2.414466 34 1 0 0.856267 6.508253 4.715183 35 1 0 -0.442538 10.492170 4.624930 36 1 0 3.766653 8.309321 6.712136 37 1 0 0.510284 4.672820 9.357734 38 1 0 0.302100 5.402363 11.507458 39 1 0 -0.386284 6.377712 13.651224 40 1 0 0.828272 10.270529 12.276872 41 1 0 1.508675 9.282382 10.111777 42 1 0 5.361614 8.118881 4.807326 43 1 0 5.603854 6.362604 4.907825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229665 0.000000 3 F 5.949979 5.304364 0.000000 4 O 2.854364 4.920003 4.232106 0.000000 5 H 3.745911 5.077700 4.343604 0.978022 0.000000 6 N 7.611245 6.967349 4.048310 4.816700 4.108560 7 N 5.598100 5.954216 4.027595 2.744970 1.927815 8 N 5.648538 6.164461 2.987648 2.949732 2.510230 9 N 2.566248 5.587030 5.270916 4.211313 5.162762 10 N 9.354014 11.582705 12.165313 11.763929 12.726490 11 C 6.850081 6.452840 4.489030 4.014827 3.157247 12 C 6.914102 6.764598 3.023125 4.249077 3.759578 13 C 4.685718 6.135180 2.785781 2.416355 2.488766 14 C 3.358683 4.913139 2.985496 1.375151 1.905475 15 C 3.723795 3.689667 2.414872 2.490285 2.933897 16 C 3.612834 2.338419 3.611810 2.802066 3.142721 17 C 4.724186 1.343247 4.000294 4.126236 4.356228 18 C 5.642051 2.402799 3.561325 5.045002 5.309824 19 C 5.842749 3.592786 2.339821 4.874907 5.119863 20 C 5.124300 4.060747 1.350447 3.803958 4.058548 21 C 2.868237 4.872085 3.225250 2.398610 3.203458 22 C 1.742210 5.013635 4.638880 2.912929 3.868703 23 C 1.714175 6.005162 7.030237 4.523073 5.440801 24 C 2.542454 6.113794 6.597553 4.952418 5.915274 25 C 3.988948 7.097321 7.629342 6.409299 7.373511 26 C 4.704784 8.063976 8.977464 7.375119 8.331297 27 C 6.080027 9.110865 10.008657 8.709573 9.670549 28 C 6.765877 9.304076 9.874189 9.180376 10.144009 29 C 6.299474 8.491182 8.672717 8.434110 9.383614 30 C 4.982984 7.358564 7.467245 7.048850 7.997608 31 C 8.196645 10.546206 11.124761 10.608456 11.571497 32 H 7.363341 6.705837 5.453927 4.593747 3.651422 33 H 7.417272 7.261237 2.767681 4.940311 4.603879 34 H 3.020709 2.591159 4.493311 2.425177 2.778117 35 H 6.287214 2.660312 4.490246 6.026174 6.334295 36 H 3.732901 5.618044 2.995926 3.325780 4.055101 37 H 2.445765 6.606320 8.069479 5.293592 6.157235 38 H 4.432044 8.174288 9.334623 7.230851 8.160633 39 H 6.776564 9.925122 11.030119 9.501261 10.452807 40 H 7.123154 8.894375 8.797379 9.049822 9.978151 41 H 4.920526 6.859442 6.529002 6.602165 7.518873 42 H 5.269678 6.508437 2.254383 3.352144 3.524806 43 H 4.697659 6.961453 3.828028 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618404 6.149576 0.000000 10 N 15.665467 14.235328 13.682982 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400099 12 C 1.323194 2.200122 1.340159 7.188100 14.596319 13 C 3.609605 2.432525 1.452940 4.917916 12.382569 14 C 4.478264 2.869536 2.437422 3.778572 11.382364 15 C 4.910360 3.726479 3.280994 3.577441 10.925760 16 C 5.525810 4.200927 4.192572 3.977485 11.034814 17 C 6.098587 5.142253 5.120030 4.764412 11.225715 18 C 6.359820 5.811029 5.489302 5.029821 11.069027 19 C 5.629143 5.334680 4.735792 4.991475 11.294964 20 C 4.744852 4.252457 3.528429 4.468559 11.369664 21 C 5.769978 4.327313 3.756563 2.409139 9.955590 22 C 7.077930 5.392143 5.045396 1.301677 8.877465 23 C 9.189887 7.256626 7.183225 2.307308 7.767040 24 C 9.292863 7.566011 7.256961 1.377057 6.865348 25 C 10.617966 8.979133 8.586950 2.459720 5.389566 26 C 11.798945 10.040415 9.745751 3.737196 4.831670 27 C 13.031121 11.342157 10.983387 4.876940 3.509228 28 C 13.200977 11.689021 11.194555 5.074827 2.595166 29 C 12.165533 10.800683 10.209827 4.230163 3.509776 30 C 10.840126 9.427248 8.869334 2.846669 4.832415 31 C 14.558302 13.094833 12.565388 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554296 16.146040 33 H 2.151142 3.228110 2.128609 7.335694 14.520059 34 H 5.849486 4.196176 4.458614 4.072959 11.134357 35 H 7.388277 6.890940 6.573354 5.481204 10.802632 36 H 6.017299 4.873328 4.030269 2.576595 9.736114 37 H 10.051695 8.035443 8.076279 3.350258 7.729681 38 H 11.845974 9.956106 9.789064 4.091126 5.632943 39 H 13.942458 12.180178 11.882163 5.839032 3.491986 40 H 12.478354 11.273559 10.588508 4.863005 3.493080 41 H 10.061603 8.801468 8.150145 2.481075 5.648278 42 H 3.934256 3.308036 2.069267 4.967158 12.172094 43 H 4.155988 2.792328 2.085213 5.150384 12.513636 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612598 1.517844 0.000000 15 C 4.644959 4.113936 2.695955 1.577706 0.000000 16 C 5.021636 5.027168 3.890899 2.589624 1.476315 17 C 5.726016 5.711861 4.984423 3.826515 2.448320 18 C 6.289937 5.844802 5.306068 4.376215 2.812313 19 C 5.789546 4.943482 4.520923 3.906187 2.442494 20 C 4.864306 3.896246 3.188051 2.689844 1.467197 21 C 5.469971 4.785530 2.599133 1.467058 1.586588 22 C 6.606104 6.171744 3.887824 2.619373 2.679691 23 C 8.505251 8.404524 6.089236 4.792488 4.887788 24 C 8.791398 8.375740 6.051005 4.834616 4.712693 25 C 10.188737 9.646713 7.336825 6.189787 5.937479 26 C 11.279647 10.865043 8.500520 7.333139 7.178840 27 C 12.569210 12.057798 9.711625 8.584609 8.344268 28 C 12.872220 12.166026 9.907470 8.852449 8.462393 29 C 11.937524 11.099111 8.936340 7.939755 7.447048 30 C 10.574412 9.795827 7.607539 6.570268 6.118006 31 C 14.267229 13.502465 11.269589 10.247533 9.816329 32 H 1.080243 3.137455 4.463136 4.870627 5.411464 33 H 3.151358 1.079550 2.875766 4.061994 4.425007 34 H 5.110622 5.455612 4.160110 2.758247 2.217531 35 H 7.341245 6.891710 6.352958 5.386900 3.813213 36 H 5.941800 4.880696 2.756756 2.175212 2.211894 37 H 9.280219 9.329031 7.030964 5.733313 5.866136 38 H 11.216719 10.978586 8.584600 7.387051 7.378415 39 H 13.423547 12.993924 10.616235 9.476012 9.294175 40 H 12.358476 11.378655 9.331478 8.420128 7.825657 41 H 9.895263 8.990001 6.913719 5.949714 5.388287 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904383 3.175893 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639044 3.741727 4.075264 3.659969 2.644536 22 C 3.097965 4.146953 4.666193 4.600608 3.857442 23 C 4.748952 5.608738 6.341463 6.640809 6.123952 24 C 4.808832 5.543832 5.971834 6.149596 5.719491 25 C 6.040061 6.588571 6.824365 7.025563 6.758640 26 C 7.157927 7.707452 8.052496 8.349283 8.087561 27 C 8.343392 8.780367 8.990952 9.289876 9.131269 28 C 8.570229 8.887542 8.871173 9.091543 9.042200 29 C 7.671648 7.947017 7.781869 7.900298 7.883200 30 C 6.365250 6.746483 6.681840 6.777265 6.653734 31 C 9.925018 10.165253 10.063328 10.287567 10.313591 32 H 5.546294 6.172359 6.862304 6.520832 5.704330 33 H 5.512637 6.112479 6.000209 4.918146 3.920435 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395629 4.394353 3.716516 2.709004 37 H 5.579950 6.385124 7.204795 7.609465 7.135629 38 H 7.262251 7.902807 8.427201 8.776949 8.434038 39 H 9.229268 9.676583 9.957970 10.307133 10.139897 40 H 8.128541 8.298985 7.946861 7.990128 8.070890 41 H 5.772293 6.112822 5.893276 5.864453 5.762498 42 H 4.309331 5.251269 5.279072 4.282275 2.975566 43 H 4.676046 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721046 3.028332 2.508332 1.400622 27 C 7.279690 5.973830 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209047 4.270205 2.794400 29 C 6.493017 5.522042 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829927 7.727395 6.620120 5.705393 4.229604 32 H 6.295024 7.319069 9.048441 9.453516 10.878656 33 H 5.002724 6.455988 8.792346 8.603001 9.779306 34 H 2.953040 3.062188 4.298913 4.661920 5.985690 35 H 4.925151 5.327566 6.757416 6.302642 6.966171 36 H 1.085130 2.130343 4.480324 3.914340 4.953608 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288211 4.840274 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485169 3.744688 4.035361 2.679222 2.147706 42 H 2.758856 4.154235 6.485826 6.219357 7.373312 43 H 3.083154 4.120395 6.095773 6.160570 7.452861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597616 12.712106 11.339835 33 H 11.050675 12.175315 12.169591 11.034324 9.786196 34 H 6.959031 8.217507 8.618586 7.865018 6.539935 35 H 8.147967 8.965630 8.753245 7.673210 6.706157 36 H 6.255370 7.325718 7.328355 6.259481 4.971785 37 H 2.922498 4.252458 5.282271 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736379 9.784412 8.718198 7.450013 43 H 8.519371 9.748368 10.033735 9.152581 7.834490 31 32 33 34 35 31 C 0.000000 32 H 15.004996 0.000000 33 H 13.458355 4.167037 0.000000 34 H 10.004893 5.503880 6.081105 0.000000 35 H 9.854923 7.875610 6.994381 4.191257 0.000000 36 H 8.646518 6.864665 4.863689 3.962577 5.180594 37 H 6.621872 9.745303 9.770701 5.004179 7.561226 38 H 4.582916 11.781666 11.257159 6.903992 8.592428 39 H 2.675718 14.045219 13.147585 9.022960 9.919976 40 H 2.676319 13.173717 11.220540 8.445984 7.759916 41 H 4.595837 10.704745 8.914431 6.102840 5.947799 42 H 11.093346 5.195740 2.573333 4.785474 6.273272 43 H 11.398834 4.810920 3.530599 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591559 2.279668 0.000000 39 H 8.314381 4.705799 2.453754 0.000000 40 H 6.591411 6.321142 4.956601 4.303256 0.000000 41 H 4.195577 4.776341 4.296312 4.955367 2.475281 42 H 2.491680 7.491124 8.824393 10.690394 8.998604 43 H 3.228088 6.971478 8.519731 10.598538 9.611499 41 42 43 41 H 0.000000 42 H 6.658534 0.000000 43 H 7.237176 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259079 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211930928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870437116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000006 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3314 2713. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001215 -0.000000301 -0.000000130 2 9 -0.000000259 -0.000001667 0.000000073 3 9 -0.000001320 0.000001109 0.000000217 4 8 0.000001000 0.000000403 -0.000000282 5 1 0.000001128 0.000000766 -0.000000045 6 7 0.000000175 0.000002028 -0.000000289 7 7 0.000000897 0.000001428 0.000000065 8 7 0.000000315 0.000001632 -0.000000143 9 7 0.000000032 -0.000000072 0.000000103 10 7 -0.000000881 -0.000001909 0.000000234 11 6 0.000000613 0.000001767 0.000000063 12 6 -0.000000514 0.000002071 0.000000042 13 6 0.000000262 0.000001623 -0.000000131 14 6 0.000000705 0.000001344 -0.000000007 15 6 -0.000000461 0.000000052 -0.000000046 16 6 0.000000059 -0.000000430 0.000000015 17 6 -0.000000545 -0.000000918 -0.000000015 18 6 -0.000001423 -0.000000940 0.000000138 19 6 -0.000001220 -0.000000107 0.000000162 20 6 -0.000000975 0.000000477 -0.000000007 21 6 -0.000000054 0.000000535 0.000000154 22 6 0.000000468 0.000000008 -0.000000084 23 6 0.000001202 -0.000000695 -0.000000119 24 6 0.000000544 -0.000000591 -0.000000043 25 6 0.000000207 -0.000000847 -0.000000047 26 6 0.000000607 -0.000001264 -0.000000053 27 6 0.000000340 -0.000001516 0.000000039 28 6 -0.000000332 -0.000001403 0.000000117 29 6 -0.000000841 -0.000001038 0.000000146 30 6 -0.000000515 -0.000000820 0.000000065 31 6 -0.000000806 -0.000001805 -0.000000113 32 1 0.000001021 0.000001449 -0.000000097 33 1 -0.000000753 0.000002360 0.000000027 34 1 0.000000583 -0.000000633 -0.000000039 35 1 -0.000001651 -0.000001318 0.000000176 36 1 -0.000000441 0.000000947 -0.000000031 37 1 0.000001691 -0.000001046 -0.000000172 38 1 0.000001224 -0.000001241 -0.000000089 39 1 0.000000730 -0.000001772 -0.000000072 40 1 -0.000001413 -0.000001051 0.000000146 41 1 -0.000000911 -0.000000536 0.000000118 42 1 -0.000000312 0.000001880 0.000000017 43 1 0.000000612 0.000002039 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000064 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities 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= 1.23D-11 DEPred=-2.04D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.16246271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47025 0.52975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.886219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728653 5.240381 7.314402 2 9 0 -1.080647 8.017099 3.887051 3 9 0 3.943604 9.708290 4.068791 4 8 0 3.113798 5.632456 4.849640 5 1 0 3.281585 5.418363 3.910205 6 7 0 5.204517 7.488154 0.927152 7 7 0 4.347989 6.049876 2.433569 8 7 0 4.956670 7.084288 3.061644 9 7 0 2.067647 7.504425 8.474063 10 7 0 -0.542245 9.411729 15.372968 11 6 0 4.520742 6.341036 1.156772 12 6 0 5.456291 7.929040 2.149065 13 6 0 4.961088 7.153286 4.512938 14 6 0 3.563060 6.915941 5.054264 15 6 0 2.450672 8.030455 4.956282 16 6 0 1.092898 7.559627 4.618231 17 6 0 0.153866 8.435541 4.211394 18 6 0 0.396603 9.854055 4.352638 19 6 0 1.686370 10.264968 4.332931 20 6 0 2.694076 9.394441 4.473617 21 6 0 3.120423 7.537262 6.307377 22 6 0 2.339127 6.871198 7.369669 23 6 0 1.068079 5.464912 8.880168 24 6 0 1.346616 6.719936 9.346405 25 6 0 0.942622 7.281766 10.650061 26 6 0 0.409627 6.470476 11.659748 27 6 0 0.024001 7.013120 12.874824 28 6 0 0.173765 8.386763 13.098839 29 6 0 0.711778 9.207170 12.101255 30 6 0 1.091794 8.653222 10.888906 31 6 0 -0.222120 8.953572 14.356540 32 1 0 4.140526 5.702668 0.372651 33 1 0 5.982704 8.833404 2.414478 34 1 0 0.856272 6.508224 4.715150 35 1 0 -0.442587 10.492123 4.624888 36 1 0 3.766610 8.309353 6.712130 37 1 0 0.510254 4.672835 9.357722 38 1 0 0.301970 5.402387 11.507413 39 1 0 -0.386379 6.377728 13.651191 40 1 0 0.828429 10.270503 12.276943 41 1 0 1.508799 9.282366 10.111835 42 1 0 5.361595 8.118916 4.807338 43 1 0 5.603858 6.362643 4.907854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949975 5.304361 0.000000 4 O 2.854365 4.920007 4.232106 0.000000 5 H 3.745908 5.077699 4.343603 0.978021 0.000000 6 N 7.611246 6.967357 4.048308 4.816704 4.108565 7 N 5.598100 5.954214 4.027589 2.744971 1.927817 8 N 5.648543 6.164465 2.987647 2.949733 2.510233 9 N 2.566247 5.587062 5.270926 4.211311 5.162761 10 N 9.354016 11.582796 12.165328 11.763927 12.726491 11 C 6.850080 6.452841 4.489024 4.014829 3.157250 12 C 6.914107 6.764607 3.023127 4.249080 3.759582 13 C 4.685728 6.135183 2.785783 2.416355 2.488769 14 C 3.358686 4.913141 2.985495 1.375151 1.905476 15 C 3.723782 3.689668 2.414873 2.490283 2.933891 16 C 3.612813 2.338419 3.611808 2.802066 3.142715 17 C 4.724157 1.343247 4.000292 4.126239 4.356226 18 C 5.642019 2.402799 3.561324 5.045003 5.309824 19 C 5.842724 3.592785 2.339821 4.874906 5.119862 20 C 5.124286 4.060746 1.350446 3.803958 4.058546 21 C 2.868237 4.872084 3.225252 2.398609 3.203457 22 C 1.742210 5.013639 4.638883 2.912927 3.868701 23 C 1.714175 6.005156 7.030238 4.523073 5.440800 24 C 2.542454 6.113819 6.597561 4.952417 5.915274 25 C 3.988949 7.097368 7.629352 6.409298 7.373511 26 C 4.704784 8.063980 8.977474 7.375119 8.331296 27 C 6.080028 9.110888 10.008669 8.709573 9.670548 28 C 6.765879 9.304152 9.874203 9.180375 10.144010 29 C 6.299477 8.491301 8.672732 8.434109 9.383616 30 C 4.982986 7.358677 7.467259 7.048848 7.997610 31 C 8.196647 10.546291 11.124776 10.608455 11.571498 32 H 7.363337 6.705836 5.453919 4.593749 3.651424 33 H 7.417278 7.261250 2.767690 4.940314 4.603884 34 H 3.020693 2.591159 4.493308 2.425177 2.778107 35 H 6.287174 2.660314 4.490246 6.026173 6.334293 36 H 3.732907 5.618040 2.995929 3.325780 4.055102 37 H 2.445764 6.606308 8.069478 5.293591 6.157233 38 H 4.432043 8.174244 9.334633 7.230853 8.160632 39 H 6.776564 9.925118 11.030130 9.501261 10.452805 40 H 7.123156 8.894532 8.797395 9.049819 9.978153 41 H 4.920529 6.859597 6.529017 6.602163 7.518876 42 H 5.269688 6.508439 2.254387 3.352144 3.524809 43 H 4.697676 6.961456 3.828031 2.595566 2.698132 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172887 6.618401 6.149574 0.000000 10 N 15.665472 14.235325 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188102 14.596314 13 C 3.609606 2.432525 1.452940 4.917908 12.382548 14 C 4.478266 2.869533 2.437422 3.778571 11.382361 15 C 4.910360 3.726471 3.280992 3.577458 10.925787 16 C 5.525811 4.200918 4.192570 3.977514 11.034869 17 C 6.098595 5.142249 5.120033 4.764439 11.225785 18 C 6.359833 5.811029 5.489307 5.029840 11.069090 19 C 5.629155 5.334679 4.735796 4.991487 11.295006 20 C 4.744856 4.252451 3.528429 4.468572 11.369693 21 C 5.769981 4.327311 3.756564 2.409138 9.955587 22 C 7.077932 5.392141 5.045397 1.301677 8.877465 23 C 9.189890 7.256626 7.183226 2.307308 7.767043 24 C 9.292867 7.566010 7.256960 1.377057 6.865348 25 C 10.617970 8.979131 8.586946 2.459720 5.389567 26 C 11.798951 10.040416 9.745756 3.737200 4.831670 27 C 13.031127 11.342157 10.983388 4.876943 3.509228 28 C 13.200982 11.689019 11.194548 5.074826 2.595166 29 C 12.165537 10.800679 10.209814 4.230158 3.509776 30 C 10.840130 9.427244 8.869321 2.846663 4.832414 31 C 14.558307 13.094830 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146051 33 H 2.151142 3.228109 2.128609 7.335695 14.520050 34 H 5.849481 4.196163 4.458610 4.072993 11.134419 35 H 7.388292 6.890940 6.573359 5.481219 10.802704 36 H 6.017301 4.873327 4.030270 2.576586 9.736097 37 H 10.051698 8.035442 8.076281 3.350258 7.729687 38 H 11.845982 9.956111 9.789077 4.091135 5.632942 39 H 13.942465 12.180179 11.882168 5.839036 3.491987 40 H 12.478356 11.273554 10.588488 4.862998 3.493080 41 H 10.061607 8.801463 8.150126 2.481065 5.648277 42 H 3.934257 3.308036 2.069268 4.967149 12.172068 43 H 4.155988 2.792331 2.085213 5.150369 12.513597 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612599 1.517844 0.000000 15 C 4.644954 4.113939 2.695954 1.577704 0.000000 16 C 5.021630 5.027170 3.890899 2.589625 1.476316 17 C 5.726017 5.711869 4.984425 3.826516 2.448320 18 C 6.289943 5.844815 5.306070 4.376214 2.812312 19 C 5.789550 4.943494 4.520924 3.906184 2.442493 20 C 4.864304 3.896251 3.188051 2.689842 1.467197 21 C 5.469970 4.785533 2.599134 1.467058 1.586588 22 C 6.606104 6.171746 3.887824 2.619374 2.679694 23 C 8.505252 8.404527 6.089238 4.792489 4.887787 24 C 8.791400 8.375742 6.051000 4.834616 4.712704 25 C 10.188740 9.646714 7.336815 6.189787 5.937497 26 C 11.279650 10.865049 8.500524 7.333143 7.178848 27 C 12.569213 12.057802 9.711623 8.584611 8.344281 28 C 12.872225 12.166024 9.907454 8.852448 8.462417 29 C 11.937530 11.099103 8.936310 7.939749 7.447083 30 C 10.574418 9.795820 7.607511 6.570262 6.118040 31 C 14.267234 13.502461 11.269569 10.247530 9.816355 32 H 1.080243 3.137454 4.463136 4.870626 5.411457 33 H 3.151358 1.079550 2.875766 4.061996 4.425013 34 H 5.110611 5.455610 4.160110 2.758249 2.217532 35 H 7.341252 6.891723 6.352958 5.386897 3.813211 36 H 5.941800 4.880698 2.756759 2.175213 2.211894 37 H 9.280220 9.329034 7.030967 5.733315 5.866133 38 H 11.216722 10.978600 8.584620 7.387061 7.378413 39 H 13.423549 12.993931 10.616241 9.476017 9.294182 40 H 12.358482 11.378641 9.331436 8.420118 7.825700 41 H 9.895270 8.989988 6.913677 5.949704 5.388333 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904385 3.175892 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741725 4.075257 3.659962 2.644534 22 C 3.097972 4.146955 4.666188 4.600603 3.857442 23 C 4.748952 5.608732 6.341449 6.640797 6.123949 24 C 4.808854 5.543851 5.971844 6.149602 5.719500 25 C 6.040096 6.588609 6.824392 7.025580 6.758656 26 C 7.157937 7.707455 8.052491 8.349280 8.087567 27 C 8.343413 8.780386 8.990962 9.289883 9.131280 28 C 8.570278 8.887601 8.871225 9.091577 9.042225 29 C 7.671720 7.947112 7.781957 7.900355 7.883237 30 C 6.365321 6.746574 6.681922 6.777319 6.653769 31 C 9.925070 10.165319 10.063386 10.287606 10.313619 32 H 5.546285 6.172357 6.862308 6.520834 5.704326 33 H 5.512644 6.112492 6.000226 4.918162 3.920445 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395625 4.394342 3.716505 2.709000 37 H 5.579947 6.385112 7.204777 7.609450 7.135623 38 H 7.262236 7.902775 8.427164 8.776926 8.434034 39 H 9.229274 9.676581 9.957961 10.307128 10.139902 40 H 8.128633 8.299109 7.946981 7.990208 8.070937 41 H 5.772390 6.112951 5.893399 5.864535 5.762546 42 H 4.309332 5.251271 5.279073 4.282275 2.975566 43 H 4.676046 5.872340 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295023 7.319069 9.048441 9.453519 10.878661 33 H 5.002729 6.455992 8.792350 8.603003 9.779306 34 H 2.953047 3.062202 4.298923 4.661950 5.985732 35 H 4.925141 5.327556 6.757394 6.302647 6.966197 36 H 1.085130 2.130342 4.480324 3.914335 4.953599 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070635 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744682 4.035368 2.679222 2.147707 42 H 2.758857 4.154234 6.485828 6.219352 7.373300 43 H 3.083155 4.120392 6.095776 6.160560 7.452841 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227524 13.597625 12.712119 11.339848 33 H 11.050684 12.175320 12.169586 11.034310 9.786183 34 H 6.959048 8.217535 8.618641 7.865096 6.540012 35 H 8.147955 8.965635 8.753301 7.673312 6.706251 36 H 6.255375 7.325718 7.328341 6.259452 4.971755 37 H 2.922493 4.252457 5.282277 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736377 9.784392 8.718160 7.449977 43 H 8.519374 9.748361 10.033704 9.152529 7.834440 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458348 4.167036 0.000000 34 H 10.004952 5.503866 6.081107 0.000000 35 H 9.854989 7.875616 6.994399 4.191257 0.000000 36 H 8.646502 6.864664 4.863693 3.962583 5.180579 37 H 6.621878 9.745302 9.770705 5.004184 7.561200 38 H 4.582915 11.781663 11.257178 6.903981 8.592376 39 H 2.675719 14.045219 13.147596 9.022973 9.919957 40 H 2.676319 13.173734 11.220518 8.446079 7.760061 41 H 4.595836 10.704762 8.914409 6.102939 5.947942 42 H 11.093322 5.195740 2.573333 4.785475 6.273271 43 H 11.398798 4.810922 3.530596 4.753725 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279649 0.000000 39 H 8.314389 4.705793 2.453752 0.000000 40 H 6.591370 6.321154 4.956601 4.303256 0.000000 41 H 4.195528 4.776354 4.296313 4.955367 2.475280 42 H 2.491682 7.491127 8.824417 10.690402 8.998552 43 H 3.228091 6.971483 8.519758 10.598543 9.611429 41 42 43 41 H 0.000000 42 H 6.658479 0.000000 43 H 7.237106 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204014366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862520757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000019 -0.000025 0.000016 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000000292 -0.000000138 2 9 -0.000000239 -0.000001671 0.000000029 3 9 -0.000001290 0.000001089 0.000000184 4 8 0.000001116 0.000000601 -0.000000204 5 1 0.000001198 0.000000793 -0.000000066 6 7 0.000000070 0.000002073 -0.000000044 7 7 0.000000973 0.000001277 -0.000000050 8 7 0.000000187 0.000001790 -0.000000180 9 7 0.000000031 -0.000000128 -0.000000017 10 7 -0.000000915 -0.000001926 0.000000157 11 6 0.000000532 0.000001662 0.000000066 12 6 -0.000000272 0.000002110 0.000000000 13 6 0.000000153 0.000001666 -0.000000103 14 6 0.000000381 0.000000849 -0.000000064 15 6 -0.000000260 0.000000391 0.000000043 16 6 -0.000000042 -0.000000431 0.000000036 17 6 -0.000000508 -0.000001000 0.000000085 18 6 -0.000001269 -0.000000895 0.000000131 19 6 -0.000001452 -0.000000128 0.000000074 20 6 -0.000001004 0.000000467 0.000000108 21 6 0.000000054 0.000000535 -0.000000018 22 6 0.000000413 0.000000055 -0.000000008 23 6 0.000001265 -0.000000706 -0.000000135 24 6 0.000000493 -0.000000559 -0.000000026 25 6 0.000000190 -0.000000824 -0.000000022 26 6 0.000000662 -0.000001236 -0.000000080 27 6 0.000000358 -0.000001437 0.000000063 28 6 -0.000000361 -0.000001472 0.000000055 29 6 -0.000000861 -0.000001061 0.000000114 30 6 -0.000000567 -0.000000865 0.000000050 31 6 -0.000000756 -0.000001763 0.000000058 32 1 0.000001007 0.000001440 -0.000000110 33 1 -0.000000730 0.000002374 0.000000034 34 1 0.000000582 -0.000000605 -0.000000046 35 1 -0.000001642 -0.000001313 0.000000163 36 1 -0.000000409 0.000000894 0.000000002 37 1 0.000001648 -0.000001052 -0.000000140 38 1 0.000001289 -0.000001285 -0.000000088 39 1 0.000000762 -0.000001774 -0.000000045 40 1 -0.000001468 -0.000001031 0.000000141 41 1 -0.000000932 -0.000000531 0.000000080 42 1 -0.000000316 0.000001906 -0.000000006 43 1 0.000000677 0.000002011 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000882 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 0.000000044 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.05D-11 DEPred=-3.89D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.38391795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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-0.00702 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000031 0.000004 NO Predicted change in Energy=-2.113541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728659 5.240373 7.314407 2 9 0 -1.080625 8.017127 3.887029 3 9 0 3.943641 9.708292 4.068847 4 8 0 3.113787 5.632456 4.849635 5 1 0 3.281582 5.418361 3.910203 6 7 0 5.204471 7.488162 0.927149 7 7 0 4.347995 6.049856 2.433570 8 7 0 4.956661 7.084279 3.061641 9 7 0 2.067647 7.504420 8.474066 10 7 0 -0.542255 9.411729 15.372965 11 6 0 4.520723 6.341028 1.156772 12 6 0 5.456250 7.929047 2.149061 13 6 0 4.961089 7.153270 4.512935 14 6 0 3.563062 6.915934 5.054268 15 6 0 2.450681 8.030464 4.956296 16 6 0 1.092907 7.559646 4.618240 17 6 0 0.153887 8.435564 4.211381 18 6 0 0.396633 9.854076 4.352614 19 6 0 1.686404 10.264984 4.332924 20 6 0 2.694099 9.394448 4.473637 21 6 0 3.120432 7.537253 6.307383 22 6 0 2.339132 6.871191 7.369675 23 6 0 1.068084 5.464906 8.880172 24 6 0 1.346617 6.719932 9.346407 25 6 0 0.942619 7.281762 10.650061 26 6 0 0.409664 6.470466 11.659764 27 6 0 0.024034 7.013110 12.874839 28 6 0 0.173755 8.386761 13.098837 29 6 0 0.711729 9.207175 12.101237 30 6 0 1.091748 8.653226 10.888889 31 6 0 -0.222132 8.953571 14.356537 32 1 0 4.140511 5.702656 0.372653 33 1 0 5.982647 8.833422 2.414473 34 1 0 0.856269 6.508246 4.715167 35 1 0 -0.442557 10.492154 4.624840 36 1 0 3.766629 8.309336 6.712138 37 1 0 0.510259 4.672829 9.357727 38 1 0 0.302044 5.402371 11.507442 39 1 0 -0.386314 6.377713 13.651218 40 1 0 0.828347 10.270514 12.276912 41 1 0 1.508724 9.282375 10.111807 42 1 0 5.361608 8.118894 4.807338 43 1 0 5.603853 6.362619 4.907843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229662 0.000000 3 F 5.949966 5.304370 0.000000 4 O 2.854366 4.919996 4.232107 0.000000 5 H 3.745912 5.077694 4.343615 0.978021 0.000000 6 N 7.611235 6.967290 4.048325 4.816690 4.108551 7 N 5.598103 5.954210 4.027628 2.744971 1.927814 8 N 5.648540 6.164438 2.987661 2.949728 2.510224 9 N 2.566248 5.587074 5.270897 4.211312 5.162763 10 N 9.354016 11.582810 12.165290 11.763928 12.726493 11 C 6.850075 6.452806 4.489061 4.014820 3.157240 12 C 6.914095 6.764542 3.023123 4.249067 3.759567 13 C 4.685725 6.135171 2.785777 2.416354 2.488762 14 C 3.358686 4.913136 2.985491 1.375151 1.905477 15 C 3.723790 3.689666 2.414871 2.490287 2.933903 16 C 3.612828 2.338418 3.611813 2.802063 3.142724 17 C 4.724184 1.343247 4.000298 4.126232 4.356225 18 C 5.642053 2.402799 3.561325 5.045000 5.309823 19 C 5.842751 3.592789 2.339821 4.874908 5.119867 20 C 5.124294 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872092 3.225233 2.398609 3.203459 22 C 1.742211 5.013654 4.638863 2.912929 3.868704 23 C 1.714175 6.005187 7.030221 4.523074 5.440803 24 C 2.542454 6.113840 6.597535 4.952419 5.915277 25 C 3.988949 7.097386 7.629322 6.409300 7.373514 26 C 4.704785 8.064027 8.977445 7.375120 8.331299 27 C 6.080029 9.110931 10.008637 8.709574 9.670551 28 C 6.765878 9.304166 9.874168 9.180376 10.144012 29 C 6.299476 8.491287 8.672696 8.434111 9.383618 30 C 4.982985 7.358660 7.467224 7.048850 7.997612 31 C 8.196647 10.546305 11.124740 10.608456 11.571501 32 H 7.363334 6.705809 5.453965 4.593742 3.651416 33 H 7.417261 7.261169 2.767652 4.940299 4.603868 34 H 3.020698 2.591157 4.493316 2.425175 2.778121 35 H 6.287221 2.660311 4.490245 6.026174 6.334295 36 H 3.732905 5.618051 2.995897 3.325779 4.055101 37 H 2.445764 6.606344 8.069464 5.293593 6.157237 38 H 4.432045 8.174315 9.334607 7.230853 8.160635 39 H 6.776565 9.925177 11.030100 9.501262 10.452809 40 H 7.123155 8.894497 8.797357 9.049821 9.978155 41 H 4.920528 6.859551 6.528981 6.602165 7.518878 42 H 5.269686 6.508432 2.254370 3.352143 3.524803 43 H 4.697671 6.961445 3.828021 2.595565 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149574 0.000000 10 N 15.665458 14.235332 13.682974 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400100 12 C 1.323194 2.200122 1.340159 7.188089 14.596302 13 C 3.609606 2.432523 1.452939 4.917913 12.382556 14 C 4.478256 2.869541 2.437420 3.778571 11.382360 15 C 4.910344 3.726493 3.280993 3.577449 10.925775 16 C 5.525778 4.200934 4.192561 3.977507 11.034857 17 C 6.098537 5.142252 5.120011 4.764450 11.225794 18 C 6.359769 5.811031 5.489284 5.029864 11.069115 19 C 5.629107 5.334690 4.735782 4.991504 11.295019 20 C 4.744836 4.252475 3.528428 4.468565 11.369680 21 C 5.769970 4.327319 3.756563 2.409138 9.955587 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183224 2.307308 7.767043 24 C 9.292854 7.566015 7.256959 1.377057 6.865348 25 C 10.617957 8.979137 8.586946 2.459720 5.389567 26 C 11.798937 10.040419 9.745751 3.737197 4.831670 27 C 13.031113 11.342160 10.983384 4.876941 3.509229 28 C 13.200969 11.689026 11.194550 5.074826 2.595166 29 C 12.165524 10.800689 10.209820 4.230161 3.509775 30 C 10.840117 9.427253 8.869327 2.846666 4.832414 31 C 14.558294 13.094837 12.565382 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554298 16.146049 33 H 2.151143 3.228110 2.128609 7.335675 14.520031 34 H 5.849459 4.196183 4.458607 4.072974 11.134394 35 H 7.388221 6.890941 6.573337 5.481261 10.802752 36 H 6.017293 4.873334 4.030269 2.576590 9.736101 37 H 10.051685 8.035444 8.076278 3.350257 7.729686 38 H 11.845967 9.956109 9.789067 4.091129 5.632944 39 H 13.942450 12.180181 11.882161 5.839033 3.491988 40 H 12.478345 11.273565 10.588498 4.863002 3.493079 41 H 10.061595 8.801475 8.150137 2.481071 5.648277 42 H 3.934258 3.308037 2.069268 4.967156 12.172078 43 H 4.155993 2.792316 2.085212 5.150379 12.513613 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644959 4.113915 2.695957 1.577709 0.000000 16 C 5.021624 5.027133 3.890895 2.589624 1.476314 17 C 5.725991 5.711811 4.984416 3.826514 2.448320 18 C 6.289914 5.844750 5.306064 4.376216 2.812313 19 C 5.789536 4.943440 4.520922 3.906189 2.442497 20 C 4.864311 3.896220 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599135 1.467057 1.586588 22 C 6.606101 6.171733 3.887826 2.619373 2.679693 23 C 8.505246 8.404514 6.089238 4.792488 4.887788 24 C 8.791396 8.375729 6.051003 4.834616 4.712699 25 C 10.188736 9.646701 7.336820 6.189786 5.937488 26 C 11.279645 10.865034 8.500521 7.333140 7.178846 27 C 12.569208 12.057787 9.711622 8.584608 8.344277 28 C 12.872220 12.166012 9.907461 8.852447 8.462406 29 C 11.937526 11.099094 8.936325 7.939752 7.447066 30 C 10.574414 9.795811 7.607527 6.570265 6.118022 31 C 14.267230 13.502450 11.269577 10.247530 9.816343 32 H 1.080243 3.137454 4.463134 4.870627 5.411469 33 H 3.151358 1.079550 2.875767 4.061978 4.424973 34 H 5.110612 5.455584 4.160108 2.758247 2.217530 35 H 7.341218 6.891656 6.352957 5.386904 3.813215 36 H 5.941800 4.880688 2.756759 2.175211 2.211893 37 H 9.280214 9.329022 7.030966 5.733314 5.866135 38 H 11.216715 10.978581 8.584607 7.387055 7.378417 39 H 13.423544 12.993914 10.616234 9.476012 9.294181 40 H 12.358479 11.378635 9.331458 8.420123 7.825677 41 H 9.895267 8.989982 6.913702 5.949710 5.388307 42 H 4.146628 2.666727 1.086057 2.177809 2.916076 43 H 3.904378 3.175903 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741735 4.075276 3.659979 2.644534 22 C 3.097973 4.146972 4.666214 4.600624 3.857442 23 C 4.748960 5.608759 6.341486 6.640824 6.123952 24 C 4.808852 5.543870 5.971876 6.149623 5.719496 25 C 6.040089 6.588623 6.824422 7.025600 6.758649 26 C 7.157946 7.707492 8.052541 8.349312 8.087566 27 C 8.343418 8.780418 8.991009 9.289912 9.131277 28 C 8.570268 8.887612 8.871251 9.091592 9.042214 29 C 7.671694 7.947100 7.781961 7.900357 7.883219 30 C 6.365294 6.746560 6.681925 6.777319 6.653751 31 C 9.925059 10.165329 10.063412 10.287620 10.313607 32 H 5.546288 6.172341 6.862288 6.520831 5.704341 33 H 5.512590 6.112415 6.000140 4.918082 3.920390 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477820 4.395637 4.394365 3.716524 2.708999 37 H 5.579957 6.385142 7.204816 7.609478 7.135627 38 H 7.262259 7.902829 8.427229 8.776968 8.434040 39 H 9.229288 9.676626 9.958019 10.307164 10.139903 40 H 8.128596 8.299080 7.946968 7.990197 8.070913 41 H 5.772346 6.112912 5.893377 5.864518 5.762520 42 H 4.309330 5.251266 5.279072 4.282276 2.975566 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508333 1.400622 27 C 7.279690 5.973831 4.409574 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400068 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295025 7.319068 9.048438 9.453516 10.878659 33 H 5.002707 6.455972 8.792332 8.602984 9.779287 34 H 2.953040 3.062192 4.298918 4.661935 5.985713 35 H 4.925169 5.327596 6.757449 6.302698 6.966249 36 H 1.085130 2.130343 4.480323 3.914337 4.953602 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288215 4.840277 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954110 6.157829 5.889753 4.632829 3.404753 41 H 4.485164 3.744686 4.035363 2.679222 2.147706 42 H 2.758860 4.154238 6.485829 6.219356 7.373307 43 H 3.083157 4.120397 6.095777 6.160567 7.452852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227522 13.597622 12.712116 11.339844 33 H 11.050661 12.175298 12.169567 11.034295 9.786169 34 H 6.959045 8.217528 8.618618 7.865058 6.539973 35 H 8.148031 8.965709 8.753350 7.673334 6.706271 36 H 6.255370 7.325715 7.328346 6.259466 4.971770 37 H 2.922498 4.252459 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736376 9.784402 8.718181 7.449998 43 H 8.519370 9.748362 10.033718 9.152557 7.834468 31 32 33 34 35 31 C 0.000000 32 H 15.005003 0.000000 33 H 13.458329 4.167036 0.000000 34 H 10.004928 5.503876 6.081068 0.000000 35 H 9.855037 7.875589 6.994309 4.191256 0.000000 36 H 8.646507 6.864666 4.863675 3.962576 5.180613 37 H 6.621877 9.745298 9.770688 5.004182 7.561258 38 H 4.582916 11.781661 11.257151 6.903994 8.592470 39 H 2.675719 14.045218 13.147571 9.022975 9.920045 40 H 2.676319 13.173730 11.220506 8.446031 7.760060 41 H 4.595836 10.704757 8.914398 6.102886 5.947930 42 H 11.093333 5.195741 2.573333 4.785474 6.273276 43 H 11.398814 4.810912 3.530615 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591565 2.279663 0.000000 39 H 8.314381 4.705799 2.453753 0.000000 40 H 6.591391 6.321147 4.956601 4.303256 0.000000 41 H 4.195555 4.776346 4.296313 4.955367 2.475281 42 H 2.491684 7.491127 8.824402 10.690394 8.998581 43 H 3.228093 6.971482 8.519740 10.598535 9.611467 41 42 43 41 H 0.000000 42 H 6.658512 0.000000 43 H 7.237147 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205119294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863625653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000030 0.000030 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3420 2682. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001474 -0.000000141 -0.000000035 2 9 -0.000000245 -0.000001581 0.000000075 3 9 -0.000001088 0.000001219 -0.000000028 4 8 0.000000984 0.000000796 0.000000157 5 1 0.000001188 0.000000752 -0.000000268 6 7 -0.000000254 0.000001940 0.000000169 7 7 0.000000665 0.000001688 -0.000000270 8 7 0.000000336 0.000001763 0.000000208 9 7 0.000000189 -0.000000182 -0.000000016 10 7 -0.000001020 -0.000002013 0.000000034 11 6 0.000000897 0.000001434 -0.000000424 12 6 -0.000000098 0.000002116 -0.000000083 13 6 0.000000300 0.000001724 0.000000069 14 6 0.000000276 0.000000829 0.000000009 15 6 -0.000000256 0.000000149 0.000000013 16 6 0.000000034 -0.000000607 -0.000000052 17 6 -0.000000507 -0.000000973 0.000000008 18 6 -0.000001166 -0.000000739 0.000000101 19 6 -0.000001733 -0.000000214 0.000000293 20 6 -0.000001075 0.000000365 0.000000047 21 6 -0.000000021 0.000000666 -0.000000080 22 6 0.000000389 0.000000114 -0.000000149 23 6 0.000001019 -0.000000735 -0.000000026 24 6 0.000000493 -0.000000681 -0.000000042 25 6 0.000000235 -0.000001006 0.000000019 26 6 0.000000642 -0.000001212 0.000000058 27 6 0.000000412 -0.000001628 -0.000000194 28 6 -0.000000495 -0.000001338 0.000000126 29 6 -0.000000839 -0.000001171 0.000000022 30 6 -0.000000557 -0.000000624 0.000000125 31 6 -0.000000515 -0.000001641 0.000000139 32 1 0.000000981 0.000001436 -0.000000132 33 1 -0.000000732 0.000002348 0.000000023 34 1 0.000000590 -0.000000628 -0.000000049 35 1 -0.000001654 -0.000001363 0.000000178 36 1 -0.000000403 0.000000895 0.000000084 37 1 0.000001618 -0.000001047 -0.000000116 38 1 0.000001210 -0.000001285 -0.000000130 39 1 0.000000684 -0.000001789 -0.000000035 40 1 -0.000001420 -0.000001000 0.000000166 41 1 -0.000000893 -0.000000537 0.000000115 42 1 -0.000000300 0.000001871 0.000000010 43 1 0.000000655 0.000002031 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000885 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 0.000000077 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities 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= 9.09D-12 DEPred=-2.11D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.99698412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39645 0.60355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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2.53046 R32 2.79177 -0.00000 -0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 -0.00000 0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 -0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 -0.00000 0.00000 -0.00000 1.86627 A3 1.79425 0.00000 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0.02182 D91 0.00900 0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000026 0.000004 NO Predicted change in Energy=-2.961226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728640 5.240384 7.314399 2 9 0 -1.080637 8.017102 3.887019 3 9 0 3.943615 9.708294 4.068816 4 8 0 3.113794 5.632458 4.849640 5 1 0 3.281591 5.418361 3.910208 6 7 0 5.204500 7.488157 0.927156 7 7 0 4.348007 6.049861 2.433577 8 7 0 4.956670 7.084285 3.061649 9 7 0 2.067641 7.504425 8.474064 10 7 0 -0.542225 9.411722 15.372980 11 6 0 4.520748 6.341026 1.156779 12 6 0 5.456270 7.929048 2.149069 13 6 0 4.961087 7.153284 4.512942 14 6 0 3.563058 6.915941 5.054267 15 6 0 2.450671 8.030460 4.956283 16 6 0 1.092900 7.559632 4.618224 17 6 0 0.153873 8.435545 4.211372 18 6 0 0.396610 9.854059 4.352611 19 6 0 1.686377 10.264973 4.332918 20 6 0 2.694080 9.394445 4.473621 21 6 0 3.120418 7.537262 6.307378 22 6 0 2.339119 6.871199 7.369669 23 6 0 1.068069 5.464914 8.880166 24 6 0 1.346609 6.719937 9.346405 25 6 0 0.942619 7.281765 10.650062 26 6 0 0.409634 6.470473 11.659753 27 6 0 0.024012 7.013115 12.874832 28 6 0 0.173772 8.386759 13.098846 29 6 0 0.711775 9.207168 12.101258 30 6 0 1.091786 8.653222 10.888906 31 6 0 -0.222107 8.953566 14.356550 32 1 0 4.140541 5.702650 0.372659 33 1 0 5.982667 8.833422 2.414480 34 1 0 0.856270 6.508230 4.715146 35 1 0 -0.442583 10.492130 4.624846 36 1 0 3.766606 8.309352 6.712133 37 1 0 0.510242 4.672838 9.357719 38 1 0 0.301982 5.402384 11.507419 39 1 0 -0.386359 6.377721 13.651201 40 1 0 0.828423 10.270502 12.276946 41 1 0 1.508784 9.282367 10.111833 42 1 0 5.361596 8.118914 4.807343 43 1 0 5.603855 6.362640 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229640 0.000000 3 F 5.949970 5.304365 0.000000 4 O 2.854366 4.920002 4.232107 0.000000 5 H 3.745911 5.077699 4.343611 0.978021 0.000000 6 N 7.611239 6.967318 4.048317 4.816695 4.108556 7 N 5.598103 5.954217 4.027614 2.744972 1.927816 8 N 5.648543 6.164451 2.987656 2.949731 2.510228 9 N 2.566247 5.587081 5.270913 4.211311 5.162762 10 N 9.354016 11.582839 12.165312 11.763927 12.726493 11 C 6.850077 6.452825 4.489046 4.014824 3.157245 12 C 6.914100 6.764568 3.023123 4.249072 3.759573 13 C 4.685729 6.135177 2.785781 2.416355 2.488765 14 C 3.358687 4.913139 2.985493 1.375151 1.905476 15 C 3.723783 3.689667 2.414872 2.490284 2.933898 16 C 3.612816 2.338419 3.611811 2.802065 3.142721 17 C 4.724164 1.343247 4.000295 4.126235 4.356228 18 C 5.642029 2.402799 3.561325 5.045002 5.309826 19 C 5.842732 3.592787 2.339821 4.874907 5.119867 20 C 5.124287 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225243 2.398609 3.203458 22 C 1.742210 5.013650 4.638873 2.912928 3.868703 23 C 1.714175 6.005174 7.030229 4.523074 5.440802 24 C 2.542454 6.113841 6.597549 4.952418 5.915276 25 C 3.988949 7.097397 7.629339 6.409299 7.373513 26 C 4.704784 8.064016 8.977462 7.375119 8.331297 27 C 6.080028 9.110929 10.008655 8.709573 9.670550 28 C 6.765879 9.304189 9.874189 9.180375 10.144012 29 C 6.299477 8.491332 8.672718 8.434110 9.383619 30 C 4.982986 7.358702 7.467244 7.048849 7.997612 31 C 8.196647 10.546332 11.124761 10.608455 11.571500 32 H 7.363335 6.705827 5.453947 4.593745 3.651420 33 H 7.417268 7.261199 2.767664 4.940305 4.603874 34 H 3.020692 2.591158 4.493311 2.425175 2.778114 35 H 6.287189 2.660312 4.490245 6.026173 6.334296 36 H 3.732907 5.618046 2.995912 3.325779 4.055102 37 H 2.445764 6.606327 8.069471 5.293593 6.157236 38 H 4.432044 8.174282 9.334622 7.230853 8.160633 39 H 6.776564 9.925162 11.030117 9.501261 10.452807 40 H 7.123156 8.894560 8.797380 9.049820 9.978156 41 H 4.920529 6.859615 6.529002 6.602164 7.518879 42 H 5.269690 6.508435 2.254378 3.352144 3.524806 43 H 4.697678 6.961450 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149573 0.000000 10 N 15.665464 14.235330 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188093 14.596304 13 C 3.609606 2.432524 1.452940 4.917908 12.382544 14 C 4.478259 2.869539 2.437421 3.778571 11.382359 15 C 4.910349 3.726486 3.280993 3.577458 10.925790 16 C 5.525790 4.200930 4.192565 3.977521 11.034883 17 C 6.098562 5.142257 5.120022 4.764456 11.225817 18 C 6.359799 5.811037 5.489297 5.029861 11.069128 19 C 5.629130 5.334692 4.735791 4.991501 11.295029 20 C 4.744845 4.252469 3.528430 4.468573 11.369696 21 C 5.769974 4.327317 3.756564 2.409138 9.955586 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256629 7.183225 2.307308 7.767044 24 C 9.292859 7.566015 7.256959 1.377057 6.865348 25 C 10.617963 8.979136 8.586945 2.459720 5.389567 26 C 11.798943 10.040419 9.745753 3.737199 4.831670 27 C 13.031119 11.342160 10.983385 4.876942 3.509229 28 C 13.200975 11.689024 11.194547 5.074826 2.595166 29 C 12.165530 10.800686 10.209814 4.230159 3.509775 30 C 10.840123 9.427251 8.869321 2.846664 4.832414 31 C 14.558300 13.094836 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146056 33 H 2.151142 3.228109 2.128609 7.335681 14.520033 34 H 5.849463 4.196174 4.458606 4.072995 11.134428 35 H 7.388255 6.890948 6.573350 5.481249 10.802759 36 H 6.017297 4.873333 4.030270 2.576585 9.736093 37 H 10.051690 8.035445 8.076280 3.350257 7.729688 38 H 11.845974 9.956111 9.789073 4.091133 5.632943 39 H 13.942457 12.180181 11.882164 5.839035 3.491988 40 H 12.478350 11.273562 10.588489 4.862999 3.493080 41 H 10.061601 8.801472 8.150128 2.481066 5.648277 42 H 3.934257 3.308037 2.069268 4.967150 12.172064 43 H 4.155991 2.792321 2.085213 5.150369 12.513591 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644958 4.113923 2.695956 1.577706 0.000000 16 C 5.021628 5.027146 3.890897 2.589625 1.476315 17 C 5.726006 5.711835 4.984421 3.826515 2.448320 18 C 6.289933 5.844778 5.306067 4.376215 2.812313 19 C 5.789549 4.943464 4.520923 3.906186 2.442495 20 C 4.864311 3.896232 3.188051 2.689843 1.467197 21 C 5.469970 4.785524 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619373 2.679695 23 C 8.505250 8.404519 6.089239 4.792489 4.887788 24 C 8.791399 8.375733 6.051000 4.834616 4.712705 25 C 10.188740 9.646705 7.336814 6.189786 5.937498 26 C 11.279649 10.865040 8.500521 7.333142 7.178851 27 C 12.569212 12.057792 9.711619 8.584610 8.344284 28 C 12.872225 12.166014 9.907451 8.852447 8.462420 29 C 11.937532 11.099094 8.936309 7.939749 7.447084 30 C 10.574419 9.795811 7.607511 6.570263 6.118041 31 C 14.267235 13.502451 11.269566 10.247529 9.816358 32 H 1.080243 3.137454 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424986 34 H 5.110609 5.455591 4.160108 2.758248 2.217531 35 H 7.341240 6.891686 6.352958 5.386900 3.813213 36 H 5.941801 4.880692 2.756759 2.175212 2.211894 37 H 9.280217 9.329027 7.030967 5.733315 5.866134 38 H 11.216719 10.978590 8.584615 7.387059 7.378416 39 H 13.423548 12.993921 10.616235 9.476015 9.294186 40 H 12.358485 11.378632 9.331437 8.420119 7.825700 41 H 9.895272 8.989980 6.913680 5.949705 5.388332 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741730 4.075266 3.659969 2.644533 22 C 3.097976 4.146966 4.666201 4.600613 3.857442 23 C 4.748959 5.608747 6.341467 6.640809 6.123950 24 C 4.808861 5.543870 5.971867 6.149616 5.719501 25 C 6.040105 6.588631 6.824420 7.025598 6.758658 26 C 7.157950 7.707483 8.052524 8.349300 8.087570 27 C 8.343427 8.780416 8.990997 9.289905 9.131283 28 C 8.570290 8.887630 8.871259 9.091598 9.042228 29 C 7.671729 7.947135 7.781987 7.900374 7.883238 30 C 6.365328 6.746594 6.681948 6.777335 6.653769 31 C 9.925083 10.165350 10.063423 10.287628 10.313622 32 H 5.546289 6.172354 6.862306 6.520841 5.704339 33 H 5.512609 6.112444 6.000174 4.918114 3.920410 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394353 3.716513 2.708998 37 H 5.579954 6.385128 7.204795 7.609461 7.135624 38 H 7.262250 7.902804 8.427196 8.776947 8.434038 39 H 9.229290 9.676614 9.957998 10.307151 10.139906 40 H 8.128640 8.299130 7.947010 7.990225 8.070937 41 H 5.772393 6.112965 5.893420 5.864548 5.762545 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229604 32 H 6.295025 7.319070 9.048441 9.453520 10.878664 33 H 5.002715 6.455979 8.792339 8.602990 9.779291 34 H 2.953045 3.062203 4.298926 4.661954 5.985737 35 H 4.925154 5.327576 6.757419 6.302680 6.966238 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288220 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485829 6.219352 7.373300 43 H 3.083156 4.120394 6.095777 6.160559 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912502 13.227526 13.597629 12.712124 11.339852 33 H 11.050669 12.175305 12.169570 11.034294 9.786169 34 H 6.959057 8.217545 8.618649 7.865100 6.540014 35 H 8.148001 8.965686 8.753351 7.673357 6.706290 36 H 6.255372 7.325715 7.328339 6.259451 4.971755 37 H 2.922495 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736374 9.784390 8.718161 7.449979 43 H 8.519368 9.748355 10.033700 9.152528 7.834441 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458331 4.167036 0.000000 34 H 10.004961 5.503870 6.081079 0.000000 35 H 9.855042 7.875611 6.994345 4.191257 0.000000 36 H 8.646499 6.864667 4.863681 3.962581 5.180594 37 H 6.621879 9.745301 9.770694 5.004187 7.561225 38 H 4.582915 11.781662 11.257164 6.903992 8.592421 39 H 2.675719 14.045221 13.147580 9.022984 9.920011 40 H 2.676319 13.173741 11.220502 8.446081 7.760104 41 H 4.595836 10.704767 8.914395 6.102938 5.947974 42 H 11.093319 5.195741 2.573333 4.785474 6.273274 43 H 11.398793 4.810915 3.530609 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591574 2.279653 0.000000 39 H 8.314384 4.705795 2.453752 0.000000 40 H 6.591371 6.321153 4.956601 4.303256 0.000000 41 H 4.195531 4.776352 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824412 10.690396 8.998553 43 H 3.228092 6.971483 8.519750 10.598534 9.611430 41 42 43 41 H 0.000000 42 H 6.658484 0.000000 43 H 7.237110 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200767843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859274309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2340 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2326 1624. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001351 -0.000000285 -0.000000113 2 9 -0.000000211 -0.000001623 0.000000070 3 9 -0.000001344 0.000001119 0.000000174 4 8 0.000001052 0.000000610 -0.000000098 5 1 0.000001189 0.000000798 -0.000000121 6 7 -0.000000132 0.000002096 -0.000000096 7 7 0.000000949 0.000001517 -0.000000094 8 7 0.000000181 0.000001683 -0.000000040 9 7 -0.000000003 -0.000000132 0.000000046 10 7 -0.000000937 -0.000002002 -0.000000028 11 6 0.000000639 0.000001555 -0.000000059 12 6 -0.000000170 0.000002033 0.000000093 13 6 0.000000352 0.000001724 -0.000000143 14 6 0.000000374 0.000000726 -0.000000059 15 6 -0.000000263 0.000000504 -0.000000034 16 6 0.000000031 -0.000000536 0.000000059 17 6 -0.000000651 -0.000000997 0.000000052 18 6 -0.000001307 -0.000000974 0.000000107 19 6 -0.000001287 -0.000000071 0.000000146 20 6 -0.000000975 0.000000422 0.000000011 21 6 0.000000008 0.000000587 0.000000008 22 6 0.000000408 0.000000040 -0.000000032 23 6 0.000001222 -0.000000667 -0.000000074 24 6 0.000000500 -0.000000591 -0.000000032 25 6 0.000000216 -0.000000878 0.000000004 26 6 0.000000783 -0.000001199 -0.000000091 27 6 0.000000418 -0.000001736 -0.000000052 28 6 -0.000000381 -0.000001523 -0.000000110 29 6 -0.000000840 -0.000000960 -0.000000135 30 6 -0.000000626 -0.000000871 0.000000012 31 6 -0.000000809 -0.000001504 0.000000586 32 1 0.000000983 0.000001450 -0.000000138 33 1 -0.000000743 0.000002400 0.000000023 34 1 0.000000573 -0.000000634 -0.000000009 35 1 -0.000001705 -0.000001291 0.000000132 36 1 -0.000000393 0.000000906 0.000000034 37 1 0.000001646 -0.000001041 -0.000000144 38 1 0.000001326 -0.000001284 -0.000000064 39 1 0.000000776 -0.000001782 0.000000023 40 1 -0.000001536 -0.000000975 0.000000157 41 1 -0.000000986 -0.000000523 0.000000096 42 1 -0.000000328 0.000001888 0.000000013 43 1 0.000000648 0.000002022 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000890 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 0.000000105 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities 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= 1.00D-11 DEPred=-2.96D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.67895867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31876 0.68124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000026 0.000004 NO Predicted change in Energy=-6.077882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728660 5.240375 7.314406 2 9 0 -1.080634 8.017131 3.887049 3 9 0 3.943631 9.708288 4.068820 4 8 0 3.113786 5.632455 4.849635 5 1 0 3.281579 5.418361 3.910201 6 7 0 5.204485 7.488157 0.927148 7 7 0 4.347991 6.049860 2.433567 8 7 0 4.956664 7.084278 3.061640 9 7 0 2.067649 7.504421 8.474064 10 7 0 -0.542264 9.411729 15.372960 11 6 0 4.520727 6.341029 1.156769 12 6 0 5.456265 7.929041 2.149061 13 6 0 4.961089 7.153270 4.512934 14 6 0 3.563061 6.915934 5.054265 15 6 0 2.450681 8.030462 4.956292 16 6 0 1.092904 7.559644 4.618240 17 6 0 0.153881 8.435564 4.211395 18 6 0 0.396628 9.854076 4.352635 19 6 0 1.686399 10.264982 4.332935 20 6 0 2.694096 9.394446 4.473632 21 6 0 3.120432 7.537254 6.307381 22 6 0 2.339132 6.871193 7.369672 23 6 0 1.068084 5.464907 8.880171 24 6 0 1.346618 6.719933 9.346406 25 6 0 0.942621 7.281763 10.650060 26 6 0 0.409666 6.470467 11.659762 27 6 0 0.024034 7.013111 12.874837 28 6 0 0.173754 8.386762 13.098834 29 6 0 0.711727 9.207176 12.101234 30 6 0 1.091748 8.653228 10.888887 31 6 0 -0.222135 8.953572 14.356534 32 1 0 4.140512 5.702659 0.372649 33 1 0 5.982669 8.833411 2.414474 34 1 0 0.856269 6.508244 4.715162 35 1 0 -0.442559 10.492152 4.624874 36 1 0 3.766629 8.309337 6.712136 37 1 0 0.510257 4.672831 9.357725 38 1 0 0.302047 5.402372 11.507441 39 1 0 -0.386313 6.377714 13.651216 40 1 0 0.828344 10.270516 12.276910 41 1 0 1.508723 9.282376 10.111805 42 1 0 5.361606 8.118896 4.807336 43 1 0 5.603853 6.362621 4.907844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949973 5.304365 0.000000 4 O 2.854365 4.920001 4.232107 0.000000 5 H 3.745910 5.077700 4.343610 0.978022 0.000000 6 N 7.611238 6.967320 4.048313 4.816695 4.108556 7 N 5.598102 5.954219 4.027612 2.744972 1.927816 8 N 5.648540 6.164453 2.987654 2.949731 2.510228 9 N 2.566247 5.587062 5.270912 4.211312 5.162762 10 N 9.354015 11.582785 12.165311 11.763927 12.726492 11 C 6.850078 6.452828 4.489043 4.014825 3.157245 12 C 6.914098 6.764570 3.023120 4.249072 3.759573 13 C 4.685724 6.135177 2.785781 2.416355 2.488765 14 C 3.358685 4.913138 2.985494 1.375151 1.905476 15 C 3.723789 3.689667 2.414872 2.490285 2.933900 16 C 3.612825 2.338419 3.611811 2.802064 3.142723 17 C 4.724176 1.343247 4.000295 4.126234 4.356229 18 C 5.642042 2.402799 3.561325 5.045001 5.309826 19 C 5.842742 3.592787 2.339821 4.874907 5.119867 20 C 5.124293 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872088 3.225244 2.398609 3.203458 22 C 1.742210 5.013645 4.638875 2.912928 3.868703 23 C 1.714175 6.005173 7.030231 4.523073 5.440802 24 C 2.542454 6.113825 6.597549 4.952417 5.915275 25 C 3.988949 7.097368 7.629338 6.409298 7.373512 26 C 4.704784 8.064008 8.977461 7.375118 8.331296 27 C 6.080028 9.110910 10.008654 8.709572 9.670549 28 C 6.765877 9.304144 9.874187 9.180375 10.144011 29 C 6.299475 8.491266 8.672716 8.434110 9.383617 30 C 4.982985 7.358641 7.467242 7.048849 7.997611 31 C 8.196646 10.546282 11.124759 10.608455 11.571499 32 H 7.363337 6.705830 5.453944 4.593746 3.651420 33 H 7.417266 7.261201 2.767661 4.940305 4.603874 34 H 3.020700 2.591159 4.493312 2.425175 2.778117 35 H 6.287205 2.660312 4.490245 6.026173 6.334297 36 H 3.732904 5.618047 2.995916 3.325779 4.055102 37 H 2.445764 6.606328 8.069473 5.293592 6.157236 38 H 4.432043 8.174297 9.334620 7.230850 8.160632 39 H 6.776564 9.925156 11.030116 9.501260 10.452806 40 H 7.123155 8.894476 8.797378 9.049821 9.978155 41 H 4.920527 6.859533 6.529000 6.602165 7.518877 42 H 5.269684 6.508435 2.254380 3.352144 3.524805 43 H 4.697669 6.961450 3.828027 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149574 0.000000 10 N 15.665463 14.235331 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400103 12 C 1.323194 2.200122 1.340159 7.188093 14.596308 13 C 3.609605 2.432524 1.452940 4.917911 12.382556 14 C 4.478259 2.869540 2.437421 3.778571 11.382362 15 C 4.910349 3.726487 3.280993 3.577451 10.925777 16 C 5.525791 4.200932 4.192567 3.977506 11.034854 17 C 6.098562 5.142258 5.120023 4.764439 11.225776 18 C 6.359797 5.811037 5.489296 5.029847 11.069090 19 C 5.629128 5.334691 4.735790 4.991492 11.295005 20 C 4.744843 4.252469 3.528429 4.468567 11.369683 21 C 5.769973 4.327317 3.756563 2.409138 9.955588 22 C 7.077924 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256629 7.183225 2.307308 7.767042 24 C 9.292858 7.566015 7.256959 1.377057 6.865348 25 C 10.617961 8.979136 8.586947 2.459720 5.389566 26 C 11.798940 10.040418 9.745751 3.737197 4.831670 27 C 13.031117 11.342159 10.983384 4.876941 3.509228 28 C 13.200973 11.689025 11.194551 5.074827 2.595166 29 C 12.165529 10.800688 10.209821 4.230161 3.509776 30 C 10.840122 9.427252 8.869328 2.846667 4.832415 31 C 14.558299 13.094837 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146050 33 H 2.151142 3.228110 2.128609 7.335682 14.520041 34 H 5.849467 4.196179 4.458609 4.072979 11.134396 35 H 7.388253 6.890947 6.573349 5.481236 10.802713 36 H 6.017296 4.873333 4.030269 2.576589 9.736103 37 H 10.051689 8.035445 8.076279 3.350258 7.729684 38 H 11.845969 9.956108 9.789066 4.091129 5.632943 39 H 13.942454 12.180180 11.882161 5.839033 3.491987 40 H 12.478350 11.273564 10.588500 4.863002 3.493080 41 H 10.061600 8.801474 8.150138 2.481072 5.648278 42 H 3.934257 3.308037 2.069268 4.967154 12.172079 43 H 4.155991 2.792321 2.085213 5.150376 12.513612 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113923 2.695956 1.577707 0.000000 16 C 5.021631 5.027148 3.890897 2.589624 1.476315 17 C 5.726008 5.711836 4.984421 3.826515 2.448320 18 C 6.289932 5.844777 5.306067 4.376215 2.812313 19 C 5.789547 4.943462 4.520923 3.906187 2.442495 20 C 4.864310 3.896231 3.188052 2.689843 1.467196 21 C 5.469971 4.785523 2.599134 1.467057 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679693 23 C 8.505249 8.404518 6.089237 4.792488 4.887788 24 C 8.791398 8.375733 6.051002 4.834615 4.712700 25 C 10.188738 9.646706 7.336819 6.189786 5.937490 26 C 11.279647 10.865037 8.500519 7.333139 7.178847 27 C 12.569210 12.057791 9.711621 8.584608 8.344278 28 C 12.872223 12.166017 9.907460 8.852448 8.462408 29 C 11.937529 11.099100 8.936325 7.939752 7.447068 30 C 10.574416 9.795816 7.607526 6.570266 6.118025 31 C 14.267232 13.502455 11.269577 10.247531 9.816345 32 H 1.080243 3.137455 4.463136 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061985 4.424986 34 H 5.110614 5.455594 4.160109 2.758247 2.217531 35 H 7.341239 6.891685 6.352958 5.386901 3.813214 36 H 5.941801 4.880691 2.756758 2.175212 2.211894 37 H 9.280217 9.329026 7.030966 5.733314 5.866135 38 H 11.216717 10.978583 8.584605 7.387054 7.378417 39 H 13.423546 12.993918 10.616233 9.476012 9.294182 40 H 12.358482 11.378641 9.331459 8.420124 7.825680 41 H 9.895269 8.989988 6.913702 5.949711 5.388310 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741730 4.075267 3.659971 2.644534 22 C 3.097972 4.146962 4.666201 4.600613 3.857443 23 C 4.748957 5.608746 6.341470 6.640812 6.123952 24 C 4.808849 5.543857 5.971857 6.149610 5.719497 25 C 6.040087 6.588609 6.824401 7.025586 6.758651 26 C 7.157943 7.707477 8.052520 8.349298 8.087568 27 C 8.343415 8.780402 8.990986 9.289898 9.131278 28 C 8.570265 8.887595 8.871228 9.091578 9.042216 29 C 7.671692 7.947084 7.781938 7.900342 7.883221 30 C 6.365292 6.746545 6.681902 6.777305 6.653753 31 C 9.925056 10.165312 10.063388 10.287606 10.313609 32 H 5.546292 6.172356 6.862304 6.520838 5.704338 33 H 5.512610 6.112445 6.000173 4.918113 3.920409 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394356 3.716517 2.709001 37 H 5.579953 6.385129 7.204799 7.609466 7.135627 38 H 7.262256 7.902815 8.427209 8.776955 8.434040 39 H 9.229285 9.676610 9.957997 10.307150 10.139904 40 H 8.128594 8.299064 7.946944 7.990182 8.070916 41 H 5.772344 6.112898 5.893355 5.864504 5.762522 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950436 3.765441 2.422072 30 C 5.133338 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319070 9.048441 9.453518 10.878661 33 H 5.002714 6.455978 8.792338 8.602990 9.779293 34 H 2.953042 3.062196 4.298920 4.661939 5.985716 35 H 4.925156 5.327577 6.757424 6.302670 6.966217 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288215 4.840277 2.737384 2.738096 2.162764 39 H 8.220323 6.865083 5.070637 4.653124 3.404455 40 H 6.954111 6.157829 5.889752 4.632829 3.404753 41 H 4.485164 3.744686 4.035363 2.679222 2.147706 42 H 2.758858 4.154236 6.485828 6.219355 7.373305 43 H 3.083155 4.120394 6.095775 6.160564 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597624 12.712117 11.339845 33 H 11.050666 12.175304 12.169575 11.034304 9.786177 34 H 6.959048 8.217530 8.618620 7.865061 6.539976 35 H 8.147999 8.965675 8.753314 7.673298 6.706236 36 H 6.255370 7.325715 7.328347 6.259467 4.971770 37 H 2.922497 4.252458 5.282274 5.303557 4.304201 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736375 9.784401 8.718180 7.449997 43 H 8.519367 9.748359 10.033716 9.152555 7.834466 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458337 4.167037 0.000000 34 H 10.004931 5.503876 6.081081 0.000000 35 H 9.855000 7.875609 6.994344 4.191257 0.000000 36 H 8.646508 6.864667 4.863681 3.962579 5.180599 37 H 6.621875 9.745301 9.770694 5.004183 7.561232 38 H 4.582916 11.781663 11.257155 6.903996 8.592440 39 H 2.675719 14.045220 13.147577 9.022977 9.920011 40 H 2.676319 13.173732 11.220516 8.446034 7.760023 41 H 4.595836 10.704758 8.914408 6.102889 5.947896 42 H 11.093332 5.195741 2.573333 4.785474 6.273274 43 H 11.398812 4.810916 3.530609 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591565 2.279662 0.000000 39 H 8.314381 4.705797 2.453753 0.000000 40 H 6.591392 6.321146 4.956601 4.303256 0.000000 41 H 4.195556 4.776345 4.296313 4.955367 2.475281 42 H 2.491682 7.491127 8.824400 10.690393 8.998581 43 H 3.228091 6.971481 8.519736 10.598532 9.611465 41 42 43 41 H 0.000000 42 H 6.658511 0.000000 43 H 7.237145 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205746476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864252802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2492 2281. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000000306 -0.000000159 2 9 -0.000000329 -0.000001697 0.000000035 3 9 -0.000001146 0.000001167 0.000000131 4 8 0.000001099 0.000000495 -0.000000224 5 1 0.000001138 0.000000770 -0.000000089 6 7 0.000000129 0.000002022 -0.000000202 7 7 0.000000795 0.000001390 0.000000030 8 7 0.000000263 0.000001720 -0.000000142 9 7 0.000000032 -0.000000103 0.000000024 10 7 -0.000000881 -0.000001936 0.000000154 11 6 0.000000662 0.000001756 0.000000014 12 6 -0.000000352 0.000002031 -0.000000023 13 6 0.000000187 0.000001621 -0.000000018 14 6 0.000000544 0.000001225 -0.000000013 15 6 -0.000000363 -0.000000014 0.000000038 16 6 0.000000024 -0.000000390 0.000000010 17 6 -0.000000373 -0.000000886 0.000000062 18 6 -0.000001379 -0.000000899 0.000000166 19 6 -0.000001533 -0.000000062 0.000000107 20 6 -0.000001032 0.000000372 0.000000112 21 6 -0.000000048 0.000000505 0.000000021 22 6 0.000000456 0.000000059 -0.000000020 23 6 0.000001223 -0.000000729 -0.000000136 24 6 0.000000569 -0.000000535 -0.000000052 25 6 0.000000181 -0.000000838 -0.000000003 26 6 0.000000628 -0.000001249 -0.000000067 27 6 0.000000332 -0.000001523 0.000000025 28 6 -0.000000317 -0.000001449 0.000000012 29 6 -0.000000829 -0.000001024 0.000000137 30 6 -0.000000525 -0.000000848 0.000000055 31 6 -0.000000831 -0.000001730 0.000000089 32 1 0.000001016 0.000001460 -0.000000086 33 1 -0.000000758 0.000002353 0.000000032 34 1 0.000000587 -0.000000582 -0.000000040 35 1 -0.000001594 -0.000001358 0.000000167 36 1 -0.000000441 0.000000932 -0.000000021 37 1 0.000001668 -0.000001055 -0.000000159 38 1 0.000001231 -0.000001247 -0.000000094 39 1 0.000000718 -0.000001765 -0.000000054 40 1 -0.000001421 -0.000001050 0.000000159 41 1 -0.000000903 -0.000000535 0.000000108 42 1 -0.000000315 0.000001899 0.000000005 43 1 0.000000659 0.000002035 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000050 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities 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= -5.09D-11 DEPred=-6.08D-11 R= 8.38D-01 Trust test= 8.38D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.48479877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73876 0.26124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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-0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.433831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728650 5.240379 7.314404 2 9 0 -1.080627 8.017113 3.887019 3 9 0 3.943632 9.708294 4.068841 4 8 0 3.113791 5.632456 4.849639 5 1 0 3.281587 5.418360 3.910206 6 7 0 5.204476 7.488164 0.927152 7 7 0 4.348001 6.049858 2.433573 8 7 0 4.956664 7.084282 3.061645 9 7 0 2.067646 7.504422 8.474066 10 7 0 -0.542243 9.411726 15.372972 11 6 0 4.520731 6.341029 1.156776 12 6 0 5.456253 7.929051 2.149064 13 6 0 4.961089 7.153275 4.512939 14 6 0 3.563062 6.915937 5.054269 15 6 0 2.450678 8.030462 4.956291 16 6 0 1.092905 7.559638 4.618232 17 6 0 0.153883 8.435553 4.211373 18 6 0 0.396624 9.854066 4.352607 19 6 0 1.686393 10.264979 4.332919 20 6 0 2.694092 9.394446 4.473631 21 6 0 3.120427 7.537257 6.307382 22 6 0 2.339127 6.871194 7.369673 23 6 0 1.068077 5.464910 8.880170 24 6 0 1.346614 6.719934 9.346407 25 6 0 0.942620 7.281763 10.650063 26 6 0 0.409649 6.470470 11.659759 27 6 0 0.024022 7.013113 12.874836 28 6 0 0.173763 8.386760 13.098841 29 6 0 0.711752 9.207171 12.101248 30 6 0 1.091768 8.653224 10.888899 31 6 0 -0.222121 8.953569 14.356543 32 1 0 4.140522 5.702654 0.372656 33 1 0 5.982647 8.833427 2.414475 34 1 0 0.856271 6.508238 4.715159 35 1 0 -0.442569 10.492141 4.624832 36 1 0 3.766619 8.309343 6.712137 37 1 0 0.510249 4.672834 9.357723 38 1 0 0.302013 5.402377 11.507431 39 1 0 -0.386338 6.377718 13.651210 40 1 0 0.828385 10.270508 12.276929 41 1 0 1.508755 9.282371 10.111821 42 1 0 5.361604 8.118902 4.807341 43 1 0 5.603855 6.362627 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229652 0.000000 3 F 5.949966 5.304369 0.000000 4 O 2.854366 4.919997 4.232107 0.000000 5 H 3.745911 5.077693 4.343616 0.978021 0.000000 6 N 7.611235 6.967290 4.048323 4.816692 4.108552 7 N 5.598103 5.954209 4.027626 2.744972 1.927815 8 N 5.648541 6.164439 2.987661 2.949729 2.510226 9 N 2.566248 5.587082 5.270900 4.211312 5.162763 10 N 9.354016 11.582829 12.165295 11.763928 12.726493 11 C 6.850075 6.452806 4.489058 4.014822 3.157242 12 C 6.914095 6.764543 3.023122 4.249068 3.759569 13 C 4.685728 6.135172 2.785779 2.416354 2.488763 14 C 3.358686 4.913136 2.985491 1.375151 1.905477 15 C 3.723786 3.689666 2.414871 2.490286 2.933901 16 C 3.612821 2.338418 3.611813 2.802063 3.142722 17 C 4.724175 1.343247 4.000298 4.126232 4.356224 18 C 5.642043 2.402799 3.561325 5.045000 5.309823 19 C 5.842743 3.592789 2.339821 4.874908 5.119867 20 C 5.124290 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872092 3.225234 2.398609 3.203458 22 C 1.742211 5.013655 4.638864 2.912928 3.868704 23 C 1.714175 6.005183 7.030221 4.523074 5.440802 24 C 2.542454 6.113845 6.597537 4.952418 5.915276 25 C 3.988949 7.097396 7.629325 6.409299 7.373513 26 C 4.704784 8.064026 8.977448 7.375119 8.331298 27 C 6.080028 9.110934 10.008640 8.709573 9.670550 28 C 6.765878 9.304182 9.874172 9.180376 10.144012 29 C 6.299476 8.491314 8.672700 8.434110 9.383619 30 C 4.982986 7.358686 7.467228 7.048849 7.997612 31 C 8.196647 10.546323 11.124744 10.608456 11.571501 32 H 7.363334 6.705808 5.453962 4.593743 3.651418 33 H 7.417262 7.261170 2.767652 4.940300 4.603869 34 H 3.020693 2.591157 4.493315 2.425175 2.778118 35 H 6.287209 2.660310 4.490245 6.026174 6.334294 36 H 3.732906 5.618050 2.995899 3.325779 4.055102 37 H 2.445764 6.606338 8.069464 5.293593 6.157236 38 H 4.432044 8.174303 9.334609 7.230853 8.160633 39 H 6.776564 9.925174 11.030103 9.501261 10.452808 40 H 7.123155 8.894533 8.797361 9.049820 9.978156 41 H 4.920528 6.859588 6.528985 6.602164 7.518878 42 H 5.269689 6.508433 2.254372 3.352143 3.524804 43 H 4.697676 6.961445 3.828023 2.595565 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149573 0.000000 10 N 15.665458 14.235332 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400101 12 C 1.323194 2.200122 1.340159 7.188088 14.596301 13 C 3.609606 2.432523 1.452940 4.917911 12.382552 14 C 4.478256 2.869541 2.437420 3.778571 11.382360 15 C 4.910342 3.726490 3.280992 3.577454 10.925782 16 C 5.525776 4.200931 4.192560 3.977515 11.034870 17 C 6.098536 5.142250 5.120011 4.764457 11.225809 18 C 6.359770 5.811030 5.489285 5.029868 11.069127 19 C 5.629108 5.334690 4.735783 4.991506 11.295027 20 C 4.744835 4.252473 3.528427 4.468569 11.369687 21 C 5.769969 4.327319 3.756563 2.409138 9.955587 22 C 7.077920 5.392147 5.045395 1.301677 8.877465 23 C 9.189878 7.256630 7.183224 2.307308 7.767043 24 C 9.292854 7.566016 7.256958 1.377057 6.865349 25 C 10.617957 8.979137 8.586946 2.459720 5.389567 26 C 11.798937 10.040420 9.745752 3.737198 4.831671 27 C 13.031114 11.342161 10.983385 4.876941 3.509229 28 C 13.200969 11.689026 11.194548 5.074826 2.595166 29 C 12.165524 10.800688 10.209817 4.230160 3.509776 30 C 10.840117 9.427253 8.869324 2.846665 4.832414 31 C 14.558294 13.094838 12.565380 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146051 33 H 2.151142 3.228109 2.128609 7.335675 14.520029 34 H 5.849456 4.196179 4.458605 4.072984 11.134409 35 H 7.388223 6.890940 6.573338 5.481264 10.802766 36 H 6.017293 4.873334 4.030270 2.576587 9.736098 37 H 10.051685 8.035445 8.076279 3.350257 7.729687 38 H 11.845968 9.956111 9.789070 4.091131 5.632943 39 H 13.942451 12.180182 11.882163 5.839034 3.491988 40 H 12.478344 11.273564 10.588494 4.863000 3.493080 41 H 10.061594 8.801474 8.150132 2.481069 5.648277 42 H 3.934258 3.308037 2.069268 4.967154 12.172073 43 H 4.155993 2.792317 2.085212 5.150376 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644956 4.113914 2.695957 1.577708 0.000000 16 C 5.021621 5.027132 3.890895 2.589624 1.476314 17 C 5.725990 5.711811 4.984417 3.826514 2.448319 18 C 6.289914 5.844752 5.306064 4.376215 2.812313 19 C 5.789537 4.943442 4.520922 3.906189 2.442497 20 C 4.864309 3.896220 3.188051 2.689843 1.467196 21 C 5.469969 4.785519 2.599136 1.467057 1.586588 22 C 6.606101 6.171733 3.887826 2.619373 2.679694 23 C 8.505247 8.404515 6.089239 4.792489 4.887787 24 C 8.791396 8.375729 6.051003 4.834616 4.712702 25 C 10.188737 9.646701 7.336818 6.189786 5.937493 26 C 11.279646 10.865035 8.500522 7.333141 7.178848 27 C 12.569209 12.057788 9.711622 8.584609 8.344280 28 C 12.872221 12.166011 9.907457 8.852447 8.462412 29 C 11.937527 11.099091 8.936319 7.939750 7.447074 30 C 10.574415 9.795808 7.607520 6.570264 6.118031 31 C 14.267231 13.502448 11.269573 10.247530 9.816350 32 H 1.080243 3.137454 4.463135 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061978 4.424973 34 H 5.110608 5.455582 4.160108 2.758247 2.217530 35 H 7.341219 6.891658 6.352957 5.386904 3.813215 36 H 5.941800 4.880688 2.756760 2.175211 2.211893 37 H 9.280214 9.329023 7.030967 5.733314 5.866134 38 H 11.216716 10.978584 8.584612 7.387057 7.378416 39 H 13.423545 12.993916 10.616236 9.476014 9.294183 40 H 12.358481 11.378631 9.331449 8.420121 7.825688 41 H 9.895268 8.989978 6.913692 5.949708 5.388319 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741734 4.075274 3.659976 2.644533 22 C 3.097975 4.146972 4.666212 4.600621 3.857442 23 C 4.748959 5.608755 6.341480 6.640818 6.123950 24 C 4.808857 5.543873 5.971876 6.149623 5.719498 25 C 6.040097 6.588631 6.824427 7.025602 6.758653 26 C 7.157948 7.707491 8.052538 8.349309 8.087567 27 C 8.343423 8.780421 8.991009 9.289912 9.131279 28 C 8.570279 8.887624 8.871261 9.091598 9.042220 29 C 7.671712 7.947121 7.781980 7.900368 7.883227 30 C 6.365311 6.746581 6.681943 6.777330 6.653759 31 C 9.925071 10.165343 10.063423 10.287627 10.313613 32 H 5.546285 6.172339 6.862288 6.520831 5.704339 33 H 5.512590 6.112416 6.000142 4.918085 3.920390 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395635 4.394362 3.716521 2.708998 37 H 5.579955 6.385137 7.204809 7.609472 7.135625 38 H 7.262255 7.902820 8.427218 8.776960 8.434038 39 H 9.229289 9.676624 9.958014 10.307161 10.139903 40 H 8.128618 8.299109 7.946995 7.990214 8.070924 41 H 5.772370 6.112942 5.893405 5.864536 5.762531 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676043 5.872333 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229605 32 H 6.295024 7.319068 9.048438 9.453517 10.878660 33 H 5.002707 6.455972 8.792332 8.602983 9.779285 34 H 2.953042 3.062197 4.298920 4.661943 5.985723 35 H 4.925166 5.327593 6.757441 6.302698 6.966253 36 H 1.085130 2.130343 4.480324 3.914336 4.953600 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288217 4.840279 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758860 4.154237 6.485830 6.219355 7.373304 43 H 3.083158 4.120397 6.095779 6.160566 7.452848 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227523 13.597625 12.712119 11.339846 33 H 11.050662 12.175298 12.169565 11.034291 9.786164 34 H 6.959049 8.217534 8.618631 7.865077 6.539991 35 H 8.148025 8.965708 8.753361 7.673356 6.706291 36 H 6.255371 7.325715 7.328343 6.259459 4.971763 37 H 2.922496 4.252459 5.282276 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613641 9.736376 9.784397 8.718172 7.449990 43 H 8.519372 9.748361 10.033712 9.152546 7.834458 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458327 4.167036 0.000000 34 H 10.004942 5.503871 6.081067 0.000000 35 H 9.855050 7.875589 6.994312 4.191256 0.000000 36 H 8.646504 6.864666 4.863675 3.962578 5.180609 37 H 6.621878 9.745298 9.770688 5.004183 7.561247 38 H 4.582916 11.781661 11.257155 6.903991 8.592454 39 H 2.675719 14.045218 13.147573 9.022977 9.920037 40 H 2.676320 13.173734 11.220500 8.446054 7.760093 41 H 4.595836 10.704761 8.914392 6.102910 5.947963 42 H 11.093328 5.195741 2.573334 4.785474 6.273277 43 H 11.398808 4.810912 3.530615 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591570 2.279658 0.000000 39 H 8.314383 4.705797 2.453753 0.000000 40 H 6.591381 6.321150 4.956601 4.303257 0.000000 41 H 4.195544 4.776349 4.296313 4.955367 2.475281 42 H 2.491685 7.491128 8.824408 10.690397 8.998569 43 H 3.228095 6.971485 8.519748 10.598538 9.611452 41 42 43 41 H 0.000000 42 H 6.658499 0.000000 43 H 7.237132 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204128474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862634837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 -0.000000233 -0.000000050 2 9 -0.000000167 -0.000001590 0.000000095 3 9 -0.000001302 0.000001083 -0.000000008 4 8 0.000001039 0.000000681 0.000000002 5 1 0.000001181 0.000000808 -0.000000147 6 7 -0.000000105 0.000001930 0.000000141 7 7 0.000000698 0.000001567 -0.000000214 8 7 0.000000242 0.000001774 0.000000064 9 7 0.000000092 -0.000000131 0.000000038 10 7 -0.000001055 -0.000001934 0.000000174 11 6 0.000000733 0.000001545 -0.000000252 12 6 -0.000000070 0.000002120 -0.000000072 13 6 0.000000267 0.000001718 -0.000000008 14 6 0.000000306 0.000000715 -0.000000074 15 6 -0.000000128 0.000000351 0.000000066 16 6 -0.000000062 -0.000000552 -0.000000093 17 6 -0.000000688 -0.000001081 0.000000028 18 6 -0.000001149 -0.000000678 0.000000130 19 6 -0.000001509 -0.000000368 0.000000256 20 6 -0.000001004 0.000000646 0.000000008 21 6 0.000000022 0.000000663 -0.000000038 22 6 0.000000347 0.000000048 -0.000000135 23 6 0.000001115 -0.000000671 -0.000000070 24 6 0.000000487 -0.000000683 -0.000000035 25 6 0.000000232 -0.000000923 -0.000000022 26 6 0.000000670 -0.000001215 0.000000024 27 6 0.000000420 -0.000001407 -0.000000019 28 6 -0.000000486 -0.000001365 0.000000196 29 6 -0.000000944 -0.000001188 0.000000141 30 6 -0.000000586 -0.000000714 0.000000109 31 6 -0.000000463 -0.000001839 -0.000000215 32 1 0.000000974 0.000001438 -0.000000121 33 1 -0.000000690 0.000002355 0.000000040 34 1 0.000000581 -0.000000686 -0.000000062 35 1 -0.000001684 -0.000001338 0.000000228 36 1 -0.000000381 0.000000900 0.000000067 37 1 0.000001644 -0.000001042 -0.000000130 38 1 0.000001297 -0.000001308 -0.000000097 39 1 0.000000770 -0.000001784 -0.000000048 40 1 -0.000001487 -0.000001021 0.000000123 41 1 -0.000000944 -0.000000527 0.000000080 42 1 -0.000000301 0.000001905 0.000000002 43 1 0.000000658 0.000002030 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000077 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities 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= 9.09D-13 DEPred=-1.43D-11 R=-6.34D-02 Trust test=-6.34D-02 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.33105159D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38920 0.61080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 -0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.671077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728648 5.240381 7.314400 2 9 0 -1.080644 8.017115 3.887049 3 9 0 3.943612 9.708289 4.068796 4 8 0 3.113792 5.632456 4.849637 5 1 0 3.281584 5.418362 3.910204 6 7 0 5.204510 7.488151 0.927152 7 7 0 4.347997 6.049865 2.433570 8 7 0 4.956670 7.084282 3.061644 9 7 0 2.067645 7.504424 8.474062 10 7 0 -0.542244 9.411726 15.372969 11 6 0 4.520745 6.341027 1.156773 12 6 0 5.456283 7.929039 2.149065 13 6 0 4.961088 7.153280 4.512938 14 6 0 3.563059 6.915939 5.054263 15 6 0 2.450674 8.030459 4.956283 16 6 0 1.092899 7.559635 4.618231 17 6 0 0.153870 8.435553 4.211394 18 6 0 0.396611 9.854066 4.352640 19 6 0 1.686380 10.264975 4.332935 20 6 0 2.694082 9.394444 4.473621 21 6 0 3.120423 7.537260 6.307377 22 6 0 2.339124 6.871197 7.369668 23 6 0 1.068075 5.464912 8.880166 24 6 0 1.346613 6.719936 9.346403 25 6 0 0.942620 7.281765 10.650060 26 6 0 0.409646 6.470472 11.659754 27 6 0 0.024020 7.013114 12.874832 28 6 0 0.173764 8.386761 13.098839 29 6 0 0.711756 9.207172 12.101246 30 6 0 1.091771 8.653225 10.888897 31 6 0 -0.222120 8.953570 14.356541 32 1 0 4.140534 5.702656 0.372652 33 1 0 5.982689 8.833407 2.414477 34 1 0 0.856269 6.508233 4.715148 35 1 0 -0.442577 10.492137 4.624890 36 1 0 3.766613 8.309348 6.712131 37 1 0 0.510248 4.672836 9.357720 38 1 0 0.302007 5.402380 11.507425 39 1 0 -0.386343 6.377720 13.651204 40 1 0 0.828391 10.270508 12.276929 41 1 0 1.508761 9.282372 10.111820 42 1 0 5.361597 8.118910 4.807338 43 1 0 5.603855 6.362637 4.907854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229638 0.000000 3 F 5.949976 5.304361 0.000000 4 O 2.854365 4.920007 4.232107 0.000000 5 H 3.745910 5.077705 4.343606 0.978021 0.000000 6 N 7.611243 6.967349 4.048309 4.816700 4.108560 7 N 5.598102 5.954227 4.027600 2.744972 1.927817 8 N 5.648542 6.164465 2.987651 2.949732 2.510231 9 N 2.566247 5.587062 5.270924 4.211311 5.162762 10 N 9.354015 11.582796 12.165327 11.763927 12.726492 11 C 6.850080 6.452847 4.489033 4.014827 3.157248 12 C 6.914103 6.764596 3.023123 4.249076 3.759578 13 C 4.685727 6.135183 2.785783 2.416355 2.488767 14 C 3.358686 4.913141 2.985496 1.375151 1.905476 15 C 3.723784 3.689668 2.414873 2.490284 2.933895 16 C 3.612816 2.338419 3.611809 2.802066 3.142721 17 C 4.724161 1.343247 4.000292 4.126238 4.356231 18 C 5.642023 2.402799 3.561324 5.045004 5.309829 19 C 5.842727 3.592785 2.339821 4.874906 5.119866 20 C 5.124288 4.060746 1.350447 3.803958 4.058550 21 C 2.868237 4.872085 3.225252 2.398609 3.203458 22 C 1.742210 5.013639 4.638882 2.912928 3.868702 23 C 1.714175 6.005160 7.030238 4.523073 5.440801 24 C 2.542454 6.113820 6.597560 4.952417 5.915275 25 C 3.988949 7.097369 7.629351 6.409298 7.373512 26 C 4.704784 8.063995 8.977473 7.375118 8.331296 27 C 6.080028 9.110902 10.008667 8.709572 9.670549 28 C 6.765878 9.304152 9.874202 9.180375 10.144011 29 C 6.299476 8.491288 8.672731 8.434110 9.383618 30 C 4.982986 7.358661 7.467257 7.048849 7.997611 31 C 8.196646 10.546292 11.124775 10.608455 11.571499 32 H 7.363338 6.705848 5.453931 4.593748 3.651422 33 H 7.417273 7.261231 2.767675 4.940310 4.603879 34 H 3.020696 2.591159 4.493308 2.425177 2.778112 35 H 6.287179 2.660314 4.490246 6.026173 6.334299 36 H 3.732906 5.618041 2.995928 3.325780 4.055102 37 H 2.445764 6.606313 8.069479 5.293592 6.157235 38 H 4.432043 8.174270 9.334631 7.230851 8.160632 39 H 6.776564 9.925140 11.030129 9.501260 10.452806 40 H 7.123155 8.894509 8.797394 9.049821 9.978155 41 H 4.920528 6.859568 6.529016 6.602165 7.518878 42 H 5.269687 6.508438 2.254385 3.352144 3.524807 43 H 4.697675 6.961456 3.828030 2.595567 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618405 6.149574 0.000000 10 N 15.665470 14.235329 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400106 12 C 1.323194 2.200122 1.340159 7.188098 14.596312 13 C 3.609606 2.432524 1.452940 4.917908 12.382548 14 C 4.478263 2.869537 2.437422 3.778571 11.382361 15 C 4.910357 3.726481 3.280994 3.577456 10.925786 16 C 5.525805 4.200930 4.192571 3.977513 11.034868 17 C 6.098589 5.142263 5.120034 4.764439 11.225785 18 C 6.359828 5.811043 5.489308 5.029839 11.069090 19 C 5.629152 5.334692 4.735798 4.991486 11.295006 20 C 4.744855 4.252464 3.528432 4.468571 11.369692 21 C 5.769978 4.327315 3.756564 2.409138 9.955587 22 C 7.077930 5.392144 5.045397 1.301677 8.877465 23 C 9.189887 7.256628 7.183226 2.307308 7.767043 24 C 9.292864 7.566013 7.256960 1.377057 6.865348 25 C 10.617967 8.979135 8.586946 2.459720 5.389567 26 C 11.798947 10.040418 9.745753 3.737198 4.831670 27 C 13.031124 11.342158 10.983385 4.876941 3.509228 28 C 13.200980 11.689023 11.194549 5.074826 2.595166 29 C 12.165536 10.800685 10.209817 4.230160 3.509776 30 C 10.840128 9.427250 8.869324 2.846665 4.832414 31 C 14.558305 13.094834 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146055 33 H 2.151142 3.228109 2.128609 7.335689 14.520045 34 H 5.849475 4.196172 4.458610 4.072992 11.134418 35 H 7.388287 6.890954 6.573361 5.481220 10.802705 36 H 6.017300 4.873331 4.030270 2.576586 9.736097 37 H 10.051695 8.035444 8.076281 3.350258 7.729686 38 H 11.845977 9.956109 9.789071 4.091132 5.632943 39 H 13.942461 12.180180 11.882164 5.839034 3.491987 40 H 12.478356 11.273561 10.588494 4.863000 3.493080 41 H 10.061607 8.801471 8.150133 2.481068 5.648277 42 H 3.934257 3.308037 2.069267 4.967150 12.172069 43 H 4.155989 2.792326 2.085213 5.150369 12.513597 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612596 1.517844 0.000000 15 C 4.644959 4.113932 2.695954 1.577705 0.000000 16 C 5.021636 5.027162 3.890899 2.589625 1.476316 17 C 5.726024 5.711860 4.984425 3.826516 2.448320 18 C 6.289951 5.844805 5.306070 4.376214 2.812313 19 C 5.789559 4.943485 4.520924 3.906185 2.442493 20 C 4.864312 3.896245 3.188052 2.689842 1.467197 21 C 5.469972 4.785529 2.599134 1.467058 1.586588 22 C 6.606105 6.171743 3.887824 2.619373 2.679694 23 C 8.505252 8.404523 6.089238 4.792489 4.887788 24 C 8.791401 8.375738 6.051000 4.834616 4.712704 25 C 10.188742 9.646710 7.336815 6.189787 5.937496 26 C 11.279650 10.865043 8.500519 7.333141 7.178850 27 C 12.569214 12.057797 9.711619 8.584610 8.344283 28 C 12.872226 12.166021 9.907454 8.852448 8.462416 29 C 11.937532 11.099102 8.936314 7.939751 7.447080 30 C 10.574420 9.795819 7.607516 6.570264 6.118036 31 C 14.267236 13.502458 11.269570 10.247530 9.816354 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061990 4.425000 34 H 5.110614 5.455603 4.160110 2.758249 2.217532 35 H 7.341261 6.891714 6.352959 5.386898 3.813212 36 H 5.941802 4.880696 2.756758 2.175212 2.211894 37 H 9.280220 9.329031 7.030966 5.733315 5.866134 38 H 11.216720 10.978591 8.584611 7.387057 7.378417 39 H 13.423549 12.993924 10.616234 9.476014 9.294185 40 H 12.358486 11.378642 9.331444 8.420121 7.825694 41 H 9.895273 8.989989 6.913688 5.949708 5.388326 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904383 3.175895 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741726 4.075258 3.659963 2.644534 22 C 3.097972 4.146956 4.666189 4.600603 3.857442 23 C 4.748954 5.608735 6.341452 6.640799 6.123950 24 C 4.808854 5.543852 5.971846 6.149602 5.719500 25 C 6.040095 6.588609 6.824393 7.025581 6.758656 26 C 7.157944 7.707466 8.052502 8.349287 8.087569 27 C 8.343419 8.780395 8.990972 9.289889 9.131282 28 C 8.570277 8.887601 8.871225 9.091577 9.042224 29 C 7.671712 7.947101 7.781946 7.900348 7.883233 30 C 6.365312 6.746561 6.681910 6.777310 6.653764 31 C 9.925069 10.165319 10.063386 10.287606 10.313618 32 H 5.546295 6.172370 6.862322 6.520848 5.704338 33 H 5.512629 6.112473 6.000207 4.918143 3.920429 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395626 4.394344 3.716506 2.709000 37 H 5.579950 6.385116 7.204781 7.609452 7.135624 38 H 7.262248 7.902794 8.427182 8.776937 8.434038 39 H 9.229284 9.676597 9.957976 10.307137 10.139905 40 H 8.128620 8.299091 7.946963 7.990196 8.070930 41 H 5.772373 6.112926 5.893375 5.864518 5.762538 42 H 4.309331 5.251270 5.279072 4.282274 2.975565 43 H 4.676047 5.872340 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295026 7.319071 9.048443 9.453521 10.878664 33 H 5.002722 6.455986 8.792345 8.602997 9.779299 34 H 2.953046 3.062202 4.298925 4.661950 5.985732 35 H 4.925142 5.327558 6.757398 6.302650 6.966199 36 H 1.085130 2.130342 4.480324 3.914335 4.953599 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288218 4.840279 2.737382 2.738096 2.162764 39 H 8.220325 6.865084 5.070636 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485160 3.744685 4.035365 2.679222 2.147706 42 H 2.758857 4.154235 6.485828 6.219352 7.373301 43 H 3.083154 4.120392 6.095775 6.160559 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227527 13.597629 12.712123 11.339851 33 H 11.050675 12.175311 12.169580 11.034307 9.786180 34 H 6.959056 8.217541 8.618640 7.865088 6.540002 35 H 8.147969 8.965649 8.753302 7.673300 6.706237 36 H 6.255371 7.325715 7.328342 6.259457 4.971760 37 H 2.922495 4.252458 5.282275 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736373 9.784393 8.718167 7.449984 43 H 8.519365 9.748354 10.033703 9.152535 7.834448 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458342 4.167036 0.000000 34 H 10.004951 5.503873 6.081094 0.000000 35 H 9.854990 7.875630 6.994379 4.191257 0.000000 36 H 8.646503 6.864667 4.863688 3.962583 5.180581 37 H 6.621877 9.745303 9.770700 5.004186 7.561205 38 H 4.582916 11.781664 11.257166 6.903995 8.592399 39 H 2.675719 14.045222 13.147585 9.022983 9.919978 40 H 2.676319 13.173738 11.220517 8.446066 7.760038 41 H 4.595836 10.704765 8.914409 6.102923 5.947912 42 H 11.093323 5.195740 2.573333 4.785474 6.273271 43 H 11.398798 4.810919 3.530602 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591571 2.279656 0.000000 39 H 8.314383 4.705796 2.453753 0.000000 40 H 6.591379 6.321150 4.956601 4.303256 0.000000 41 H 4.195540 4.776350 4.296313 4.955367 2.475281 42 H 2.491682 7.491127 8.824407 10.690394 8.998562 43 H 3.228089 6.971482 8.519743 10.598532 9.611440 41 42 43 41 H 0.000000 42 H 6.658493 0.000000 43 H 7.237120 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202609540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861115954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -0.000008 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3055 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001228 -0.000000288 -0.000000171 2 9 -0.000000297 -0.000001687 0.000000035 3 9 -0.000001253 0.000001143 0.000000187 4 8 0.000001092 0.000000542 -0.000000245 5 1 0.000001185 0.000000782 -0.000000063 6 7 0.000000108 0.000002069 -0.000000169 7 7 0.000000966 0.000001345 0.000000018 8 7 0.000000173 0.000001730 -0.000000155 9 7 0.000000049 -0.000000122 -0.000000018 10 7 -0.000000901 -0.000001922 0.000000167 11 6 0.000000534 0.000001711 0.000000082 12 6 -0.000000315 0.000002049 0.000000050 13 6 0.000000242 0.000001658 -0.000000148 14 6 0.000000466 0.000000982 -0.000000033 15 6 -0.000000419 0.000000273 -0.000000020 16 6 0.000000063 -0.000000408 0.000000060 17 6 -0.000000437 -0.000000960 0.000000089 18 6 -0.000001443 -0.000001038 0.000000130 19 6 -0.000001327 0.000000088 0.000000048 20 6 -0.000000985 0.000000302 0.000000139 21 6 0.000000004 0.000000518 0.000000021 22 6 0.000000437 0.000000052 0.000000043 23 6 0.000001276 -0.000000745 -0.000000126 24 6 0.000000505 -0.000000518 -0.000000060 25 6 0.000000186 -0.000000829 -0.000000008 26 6 0.000000662 -0.000001250 -0.000000072 27 6 0.000000344 -0.000001462 0.000000055 28 6 -0.000000352 -0.000001455 0.000000057 29 6 -0.000000852 -0.000001047 0.000000137 30 6 -0.000000555 -0.000000857 0.000000039 31 6 -0.000000784 -0.000001767 0.000000036 32 1 0.000001004 0.000001448 -0.000000109 33 1 -0.000000753 0.000002386 0.000000031 34 1 0.000000581 -0.000000572 -0.000000027 35 1 -0.000001637 -0.000001310 0.000000149 36 1 -0.000000416 0.000000909 -0.000000010 37 1 0.000001657 -0.000001052 -0.000000146 38 1 0.000001260 -0.000001270 -0.000000098 39 1 0.000000738 -0.000001767 -0.000000055 40 1 -0.000001445 -0.000001041 0.000000149 41 1 -0.000000914 -0.000000536 0.000000091 42 1 -0.000000327 0.000001893 0.000000002 43 1 0.000000651 0.000002024 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000883 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 0.000000048 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities 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= 2.55D-11 DEPred=-2.67D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.37227493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66345 0.33655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 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-0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.271621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728664 5.240372 7.314408 2 9 0 -1.080630 8.017135 3.887051 3 9 0 3.943638 9.708288 4.068830 4 8 0 3.113786 5.632455 4.849634 5 1 0 3.281577 5.418361 3.910200 6 7 0 5.204477 7.488158 0.927146 7 7 0 4.347987 6.049859 2.433565 8 7 0 4.956661 7.084277 3.061638 9 7 0 2.067651 7.504420 8.474065 10 7 0 -0.542270 9.411731 15.372957 11 6 0 4.520720 6.341030 1.156768 12 6 0 5.456260 7.929041 2.149059 13 6 0 4.961090 7.153267 4.512932 14 6 0 3.563063 6.915933 5.054266 15 6 0 2.450684 8.030463 4.956295 16 6 0 1.092907 7.559646 4.618244 17 6 0 0.153885 8.435567 4.211397 18 6 0 0.396634 9.854079 4.352635 19 6 0 1.686405 10.264984 4.332936 20 6 0 2.694101 9.394447 4.473636 21 6 0 3.120436 7.537252 6.307382 22 6 0 2.339136 6.871190 7.369674 23 6 0 1.068088 5.464905 8.880172 24 6 0 1.346621 6.719931 9.346406 25 6 0 0.942621 7.281763 10.650060 26 6 0 0.409671 6.470465 11.659764 27 6 0 0.024037 7.013110 12.874838 28 6 0 0.173750 8.386762 13.098832 29 6 0 0.711718 9.207177 12.101230 30 6 0 1.091741 8.653228 10.888884 31 6 0 -0.222142 8.953573 14.356531 32 1 0 4.140504 5.702661 0.372648 33 1 0 5.982663 8.833411 2.414471 34 1 0 0.856269 6.508247 4.715168 35 1 0 -0.442553 10.492157 4.624871 36 1 0 3.766633 8.309334 6.712137 37 1 0 0.510261 4.672829 9.357726 38 1 0 0.302058 5.402370 11.507445 39 1 0 -0.386306 6.377713 13.651219 40 1 0 0.828329 10.270518 12.276903 41 1 0 1.508713 9.282377 10.111800 42 1 0 5.361609 8.118892 4.807335 43 1 0 5.603854 6.362617 4.907839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229658 0.000000 3 F 5.949971 5.304367 0.000000 4 O 2.854365 4.920000 4.232107 0.000000 5 H 3.745911 5.077698 4.343611 0.978021 0.000000 6 N 7.611237 6.967312 4.048318 4.816694 4.108554 7 N 5.598102 5.954215 4.027616 2.744971 1.927815 8 N 5.648539 6.164448 2.987656 2.949730 2.510227 9 N 2.566248 5.587061 5.270906 4.211312 5.162762 10 N 9.354015 11.582778 12.165303 11.763928 12.726492 11 C 6.850077 6.452821 4.489049 4.014823 3.157243 12 C 6.914097 6.764563 3.023122 4.249070 3.759571 13 C 4.685724 6.135175 2.785779 2.416355 2.488764 14 C 3.358685 4.913138 2.985493 1.375151 1.905476 15 C 3.723790 3.689667 2.414871 2.490286 2.933900 16 C 3.612827 2.338419 3.611812 2.802064 3.142723 17 C 4.724180 1.343247 4.000296 4.126234 4.356227 18 C 5.642047 2.402799 3.561325 5.045001 5.309825 19 C 5.842746 3.592788 2.339821 4.874908 5.119867 20 C 5.124294 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225240 2.398609 3.203458 22 C 1.742211 5.013647 4.638871 2.912928 3.868703 23 C 1.714175 6.005175 7.030227 4.523073 5.440802 24 C 2.542454 6.113824 6.597544 4.952418 5.915275 25 C 3.988949 7.097366 7.629332 6.409299 7.373512 26 C 4.704784 8.064009 8.977455 7.375118 8.331297 27 C 6.080028 9.110909 10.008648 8.709573 9.670549 28 C 6.765878 9.304139 9.874180 9.180375 10.144011 29 C 6.299475 8.491257 8.672708 8.434110 9.383617 30 C 4.982985 7.358633 7.467235 7.048849 7.997610 31 C 8.196646 10.546275 11.124752 10.608455 11.571499 32 H 7.363335 6.705823 5.453950 4.593744 3.651419 33 H 7.417265 7.261193 2.767660 4.940303 4.603872 34 H 3.020699 2.591158 4.493313 2.425176 2.778119 35 H 6.287212 2.660311 4.490245 6.026174 6.334296 36 H 3.732904 5.618047 2.995909 3.325779 4.055102 37 H 2.445764 6.606330 8.069470 5.293592 6.157236 38 H 4.432044 8.174303 9.334615 7.230851 8.160632 39 H 6.776564 9.925158 11.030110 9.501260 10.452807 40 H 7.123154 8.894463 8.797369 9.049821 9.978154 41 H 4.920527 6.859521 6.528992 6.602165 7.518877 42 H 5.269685 6.508434 2.254376 3.352143 3.524805 43 H 4.697669 6.961449 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149574 0.000000 10 N 15.665462 14.235331 13.682977 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400101 12 C 1.323194 2.200122 1.340159 7.188092 14.596308 13 C 3.609606 2.432523 1.452940 4.917913 12.382559 14 C 4.478259 2.869540 2.437421 3.778571 11.382362 15 C 4.910348 3.726488 3.280993 3.577449 10.925773 16 C 5.525788 4.200932 4.192565 3.977503 11.034847 17 C 6.098555 5.142255 5.120019 4.764439 11.225771 18 C 6.359789 5.811033 5.489292 5.029849 11.069088 19 C 5.629121 5.334689 4.735787 4.991494 11.295003 20 C 4.744842 4.252469 3.528428 4.468565 11.369679 21 C 5.769973 4.327317 3.756563 2.409138 9.955588 22 C 7.077923 5.392146 5.045396 1.301677 8.877465 23 C 9.189880 7.256628 7.183224 2.307308 7.767042 24 C 9.292856 7.566014 7.256959 1.377057 6.865348 25 C 10.617960 8.979136 8.586947 2.459720 5.389566 26 C 11.798939 10.040418 9.745751 3.737197 4.831670 27 C 13.031116 11.342159 10.983385 4.876940 3.509228 28 C 13.200972 11.689024 11.194551 5.074827 2.595166 29 C 12.165528 10.800687 10.209822 4.230161 3.509776 30 C 10.840121 9.427252 8.869329 2.846667 4.832414 31 C 14.558297 13.094836 12.565384 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146047 33 H 2.151142 3.228109 2.128609 7.335681 14.520040 34 H 5.849466 4.196180 4.458609 4.072973 11.134388 35 H 7.388243 6.890944 6.573345 5.481240 10.802713 36 H 6.017295 4.873333 4.030269 2.576590 9.736105 37 H 10.051688 8.035444 8.076279 3.350257 7.729684 38 H 11.845968 9.956108 9.789065 4.091128 5.632943 39 H 13.942453 12.180179 11.882161 5.839032 3.491987 40 H 12.478349 11.273564 10.588502 4.863003 3.493080 41 H 10.061599 8.801474 8.150140 2.481073 5.648277 42 H 3.934258 3.308037 2.069268 4.967156 12.172082 43 H 4.155992 2.792320 2.085213 5.150379 12.513617 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644958 4.113921 2.695956 1.577708 0.000000 16 C 5.021628 5.027144 3.890897 2.589624 1.476315 17 C 5.726002 5.711829 4.984420 3.826514 2.448320 18 C 6.289926 5.844770 5.306066 4.376215 2.812313 19 C 5.789543 4.943456 4.520923 3.906188 2.442496 20 C 4.864309 3.896228 3.188051 2.689843 1.467196 21 C 5.469970 4.785522 2.599135 1.467057 1.586588 22 C 6.606102 6.171737 3.887825 2.619373 2.679693 23 C 8.505248 8.404517 6.089238 4.792488 4.887788 24 C 8.791396 8.375732 6.051004 4.834615 4.712698 25 C 10.188737 9.646705 7.336821 6.189787 5.937488 26 C 11.279646 10.865036 8.500520 7.333139 7.178845 27 C 12.569209 12.057790 9.711622 8.584608 8.344276 28 C 12.872221 12.166017 9.907463 8.852448 8.462404 29 C 11.937527 11.099100 8.936329 7.939753 7.447064 30 C 10.574414 9.795816 7.607530 6.570266 6.118020 31 C 14.267230 13.502455 11.269580 10.247531 9.816342 32 H 1.080243 3.137454 4.463135 4.870627 5.411467 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110614 5.455593 4.160109 2.758247 2.217531 35 H 7.341231 6.891676 6.352958 5.386902 3.813214 36 H 5.941800 4.880691 2.756758 2.175211 2.211893 37 H 9.280215 9.329025 7.030966 5.733314 5.866135 38 H 11.216716 10.978582 8.584605 7.387053 7.378417 39 H 13.423545 12.993917 10.616234 9.476012 9.294181 40 H 12.358480 11.378642 9.331463 8.420125 7.825675 41 H 9.895267 8.989988 6.913707 5.949712 5.388305 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175900 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741731 4.075270 3.659974 2.644534 22 C 3.097971 4.146964 4.666204 4.600616 3.857442 23 C 4.748956 5.608749 6.341474 6.640815 6.123951 24 C 4.808847 5.543857 5.971860 6.149613 5.719495 25 C 6.040083 6.588607 6.824403 7.025587 6.758648 26 C 7.157941 7.707478 8.052524 8.349301 8.087566 27 C 8.343412 8.780402 8.990989 9.289900 9.131276 28 C 8.570259 8.887591 8.871227 9.091577 9.042213 29 C 7.671684 7.947077 7.781934 7.900339 7.883217 30 C 6.365284 6.746539 6.681899 6.777303 6.653749 31 C 9.925049 10.165307 10.063386 10.287604 10.313605 32 H 5.546290 6.172350 6.862298 6.520835 5.704338 33 H 5.512605 6.112437 6.000164 4.918104 3.920404 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395633 4.394358 3.716519 2.709000 37 H 5.579953 6.385132 7.204804 7.609469 7.135627 38 H 7.262257 7.902820 8.427216 8.776959 8.434039 39 H 9.229283 9.676611 9.958001 10.307153 10.139902 40 H 8.128584 8.299055 7.946937 7.990177 8.070910 41 H 5.772335 6.112888 5.893347 5.864500 5.762517 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950436 3.765441 2.422072 30 C 5.133339 4.137208 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319068 9.048438 9.453516 10.878658 33 H 5.002713 6.455977 8.792336 8.602989 9.779293 34 H 2.953041 3.062193 4.298917 4.661933 5.985709 35 H 4.925160 5.327582 6.757432 6.302676 6.966221 36 H 1.085130 2.130343 4.480324 3.914338 4.953603 37 H 4.931787 3.482804 1.080099 2.211391 2.943398 38 H 6.288214 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485165 3.744687 4.035362 2.679222 2.147706 42 H 2.758859 4.154237 6.485829 6.219356 7.373308 43 H 3.083156 4.120396 6.095776 6.160567 7.452853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227522 13.597622 12.712114 11.339843 33 H 11.050665 12.175303 12.169575 11.034304 9.786177 34 H 6.959044 8.217524 8.618612 7.865051 6.539966 35 H 8.148006 8.965680 8.753315 7.673295 6.706234 36 H 6.255370 7.325716 7.328348 6.259469 4.971773 37 H 2.922498 4.252459 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736377 9.784404 8.718185 7.450002 43 H 8.519369 9.748362 10.033721 9.152562 7.834472 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.458337 4.167036 0.000000 34 H 10.004922 5.503876 6.081079 0.000000 35 H 9.855000 7.875601 6.994335 4.191257 0.000000 36 H 8.646510 6.864666 4.863679 3.962578 5.180603 37 H 6.621875 9.745299 9.770692 5.004181 7.561240 38 H 4.582916 11.781662 11.257154 6.903994 8.592450 39 H 2.675719 14.045218 13.147575 9.022973 9.920018 40 H 2.676319 13.173728 11.220517 8.446023 7.760017 41 H 4.595836 10.704755 8.914409 6.102878 5.947890 42 H 11.093336 5.195741 2.573333 4.785474 6.273274 43 H 11.398818 4.810915 3.530610 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591563 2.279664 0.000000 39 H 8.314381 4.705798 2.453753 0.000000 40 H 6.591396 6.321145 4.956601 4.303256 0.000000 41 H 4.195561 4.776344 4.296313 4.955367 2.475281 42 H 2.491683 7.491127 8.824400 10.690394 8.998587 43 H 3.228092 6.971482 8.519736 10.598534 9.611474 41 42 43 41 H 0.000000 42 H 6.658517 0.000000 43 H 7.237153 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259072 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207288211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8865794504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2087 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000232 -0.000000095 2 9 -0.000000234 -0.000001642 0.000000059 3 9 -0.000001004 0.000001185 -0.000000012 4 8 0.000001050 0.000000689 -0.000000019 5 1 0.000001174 0.000000760 -0.000000183 6 7 -0.000000011 0.000001870 0.000000180 7 7 0.000000571 0.000001366 -0.000000194 8 7 0.000000363 0.000001848 0.000000111 9 7 0.000000112 -0.000000146 0.000000047 10 7 -0.000000908 -0.000002011 0.000000034 11 6 0.000000843 0.000001716 -0.000000283 12 6 -0.000000216 0.000002168 -0.000000326 13 6 0.000000123 0.000001651 0.000000161 14 6 0.000000386 0.000001011 -0.000000012 15 6 -0.000000173 -0.000000026 0.000000122 16 6 -0.000000054 -0.000000504 -0.000000073 17 6 -0.000000503 -0.000000868 -0.000000007 18 6 -0.000001125 -0.000000669 0.000000153 19 6 -0.000001829 -0.000000370 0.000000231 20 6 -0.000001187 0.000000567 0.000000084 21 6 0.000000014 0.000000593 -0.000000082 22 6 0.000000402 0.000000083 -0.000000124 23 6 0.000001115 -0.000000695 -0.000000081 24 6 0.000000512 -0.000000624 -0.000000012 25 6 0.000000201 -0.000000921 -0.000000005 26 6 0.000000597 -0.000001209 -0.000000065 27 6 0.000000323 -0.000001700 -0.000000130 28 6 -0.000000360 -0.000001429 -0.000000019 29 6 -0.000000729 -0.000001038 -0.000000005 30 6 -0.000000501 -0.000000786 0.000000088 31 6 -0.000000776 -0.000001563 0.000000383 32 1 0.000001009 0.000001440 -0.000000071 33 1 -0.000000734 0.000002321 0.000000053 34 1 0.000000590 -0.000000657 -0.000000071 35 1 -0.000001586 -0.000001399 0.000000209 36 1 -0.000000416 0.000000919 0.000000039 37 1 0.000001651 -0.000001048 -0.000000140 38 1 0.000001182 -0.000001248 -0.000000117 39 1 0.000000662 -0.000001771 -0.000000035 40 1 -0.000001380 -0.000001017 0.000000196 41 1 -0.000000869 -0.000000544 0.000000134 42 1 -0.000000290 0.000001909 -0.000000008 43 1 0.000000679 0.000002022 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000109 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.68D-11 DEPred=-6.27D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.74902643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14344 0.85656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 0.00000 -0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000050 0.000004 NO Predicted change in Energy=-9.233928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728626 5.240391 7.314395 2 9 0 -1.080631 8.017079 3.886984 3 9 0 3.943614 9.708301 4.068836 4 8 0 3.113800 5.632459 4.849646 5 1 0 3.281601 5.418360 3.910215 6 7 0 5.204490 7.488165 0.927161 7 7 0 4.348019 6.049859 2.433585 8 7 0 4.956671 7.084291 3.061655 9 7 0 2.067639 7.504427 8.474067 10 7 0 -0.542200 9.411718 15.372994 11 6 0 4.520753 6.341026 1.156787 12 6 0 5.456257 7.929060 2.149073 13 6 0 4.961088 7.153291 4.512948 14 6 0 3.563059 6.915945 5.054272 15 6 0 2.450666 8.030459 4.956280 16 6 0 1.092901 7.559624 4.618213 17 6 0 0.153874 8.435530 4.211345 18 6 0 0.396603 9.854045 4.352578 19 6 0 1.686369 10.264968 4.332897 20 6 0 2.694073 9.394444 4.473619 21 6 0 3.120411 7.537267 6.307379 22 6 0 2.339113 6.871203 7.369670 23 6 0 1.068058 5.464919 8.880164 24 6 0 1.346605 6.719939 9.346406 25 6 0 0.942620 7.281766 10.650066 26 6 0 0.409612 6.470477 11.659748 27 6 0 0.023996 7.013118 12.874829 28 6 0 0.173783 8.386757 13.098855 29 6 0 0.711809 9.207162 12.101276 30 6 0 1.091814 8.653218 10.888922 31 6 0 -0.222089 8.953563 14.356561 32 1 0 4.140553 5.702644 0.372669 33 1 0 5.982642 8.833442 2.414482 34 1 0 0.856274 6.508222 4.715140 35 1 0 -0.442597 10.492114 4.624796 36 1 0 3.766593 8.309362 6.712133 37 1 0 0.510230 4.672843 9.357715 38 1 0 0.301936 5.402391 11.507404 39 1 0 -0.386394 6.377727 13.651191 40 1 0 0.828478 10.270493 12.276973 41 1 0 1.508829 9.282361 10.111856 42 1 0 5.361594 8.118922 4.807348 43 1 0 5.603857 6.362649 4.907865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229634 0.000000 3 F 5.949961 5.304369 0.000000 4 O 2.854367 4.919998 4.232108 0.000000 5 H 3.745910 5.077691 4.343617 0.978021 0.000000 6 N 7.611234 6.967284 4.048325 4.816692 4.108553 7 N 5.598104 5.954206 4.027628 2.744972 1.927816 8 N 5.648544 6.164436 2.987662 2.949729 2.510227 9 N 2.566248 5.587105 5.270901 4.211311 5.162762 10 N 9.354017 11.582891 12.165298 11.763927 12.726494 11 C 6.850074 6.452800 4.489060 4.014822 3.157242 12 C 6.914097 6.764538 3.023124 4.249068 3.759570 13 C 4.685734 6.135171 2.785779 2.416354 2.488764 14 C 3.358688 4.913137 2.985491 1.375151 1.905477 15 C 3.723779 3.689666 2.414871 2.490285 2.933899 16 C 3.612809 2.338418 3.611813 2.802063 3.142719 17 C 4.724159 1.343247 4.000298 4.126233 4.356222 18 C 5.642026 2.402799 3.561325 5.045000 5.309821 19 C 5.842731 3.592789 2.339821 4.874908 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225232 2.398608 3.203458 22 C 1.742211 5.013660 4.638863 2.912927 3.868703 23 C 1.714175 6.005184 7.030219 4.523074 5.440802 24 C 2.542454 6.113864 6.597537 4.952418 5.915276 25 C 3.988950 7.097430 7.629327 6.409299 7.373514 26 C 4.704785 8.064035 8.977450 7.375120 8.331298 27 C 6.080029 9.110955 10.008642 8.709573 9.670550 28 C 6.765880 9.304235 9.874175 9.180375 10.144013 29 C 6.299478 8.491392 8.672703 8.434109 9.383620 30 C 4.982987 7.358759 7.467230 7.048848 7.997613 31 C 8.196648 10.546381 11.124747 10.608455 11.571501 32 H 7.363331 6.705802 5.453964 4.593743 3.651418 33 H 7.417264 7.261165 2.767652 4.940300 4.603870 34 H 3.020682 2.591157 4.493315 2.425175 2.778113 35 H 6.287190 2.660310 4.490245 6.026173 6.334292 36 H 3.732909 5.618050 2.995895 3.325779 4.055102 37 H 2.445763 6.606335 8.069461 5.293593 6.157236 38 H 4.432044 8.174283 9.334611 7.230854 8.160634 39 H 6.776564 9.925179 11.030105 9.501262 10.452807 40 H 7.123157 8.894632 8.797365 9.049819 9.978157 41 H 4.920530 6.859685 6.528988 6.602164 7.518881 42 H 5.269695 6.508434 2.254372 3.352143 3.524805 43 H 4.697687 6.961445 3.828023 2.595564 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149571 0.000000 10 N 15.665459 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400104 12 C 1.323194 2.200122 1.340159 7.188087 14.596296 13 C 3.609606 2.432523 1.452940 4.917907 12.382539 14 C 4.478256 2.869541 2.437420 3.778570 11.382358 15 C 4.910339 3.726488 3.280990 3.577463 10.925797 16 C 5.525771 4.200927 4.192557 3.977533 11.034905 17 C 6.098532 5.142248 5.120009 4.764477 11.225857 18 C 6.359768 5.811029 5.489284 5.029885 11.069173 19 C 5.629108 5.334690 4.735783 4.991517 11.295056 20 C 4.744835 4.252473 3.528427 4.468576 11.369703 21 C 5.769969 4.327318 3.756563 2.409137 9.955584 22 C 7.077920 5.392147 5.045395 1.301677 8.877465 23 C 9.189878 7.256630 7.183225 2.307307 7.767045 24 C 9.292854 7.566016 7.256958 1.377057 6.865349 25 C 10.617958 8.979137 8.586943 2.459720 5.389567 26 C 11.798939 10.040421 9.745754 3.737200 4.831671 27 C 13.031115 11.342161 10.983385 4.876943 3.509229 28 C 13.200970 11.689025 11.194544 5.074826 2.595166 29 C 12.165524 10.800687 10.209808 4.230157 3.509775 30 C 10.840117 9.427252 8.869316 2.846662 4.832414 31 C 14.558295 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554300 16.146057 33 H 2.151142 3.228109 2.128609 7.335672 14.520020 34 H 5.849449 4.196173 4.458601 4.073004 11.134445 35 H 7.388221 6.890939 6.573337 5.481281 10.802820 36 H 6.017293 4.873334 4.030270 2.576582 9.736087 37 H 10.051685 8.035445 8.076280 3.350257 7.729691 38 H 11.845972 9.956114 9.789077 4.091136 5.632943 39 H 13.942453 12.180182 11.882165 5.839036 3.491989 40 H 12.478343 11.273562 10.588481 4.862996 3.493079 41 H 10.061594 8.801472 8.150121 2.481063 5.648276 42 H 3.934259 3.308037 2.069268 4.967149 12.172057 43 H 4.155994 2.792316 2.085212 5.150368 12.513583 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612586 1.517843 0.000000 15 C 4.644954 4.113912 2.695957 1.577708 0.000000 16 C 5.021616 5.027128 3.890895 2.589624 1.476314 17 C 5.725986 5.711807 4.984417 3.826514 2.448319 18 C 6.289913 5.844750 5.306064 4.376215 2.812313 19 C 5.789537 4.943441 4.520923 3.906188 2.442497 20 C 4.864308 3.896219 3.188051 2.689843 1.467196 21 C 5.469968 4.785519 2.599137 1.467057 1.586589 22 C 6.606100 6.171733 3.887826 2.619373 2.679696 23 C 8.505247 8.404515 6.089241 4.792490 4.887787 24 C 8.791397 8.375728 6.051000 4.834616 4.712708 25 C 10.188738 9.646699 7.336812 6.189786 5.937503 26 C 11.279646 10.865037 8.500524 7.333143 7.178852 27 C 12.569210 12.057788 9.711621 8.584610 8.344287 28 C 12.872224 12.166007 9.907447 8.852446 8.462426 29 C 11.937530 11.099084 8.936301 7.939747 7.447094 30 C 10.574418 9.795802 7.607503 6.570260 6.118051 31 C 14.267233 13.502444 11.269562 10.247528 9.816365 32 H 1.080243 3.137454 4.463134 4.870627 5.411463 33 H 3.151357 1.079550 2.875767 4.061977 4.424971 34 H 5.110600 5.455577 4.160107 2.758248 2.217530 35 H 7.341217 6.891657 6.352957 5.386903 3.813214 36 H 5.941799 4.880688 2.756761 2.175211 2.211893 37 H 9.280213 9.329023 7.030969 5.733315 5.866132 38 H 11.216717 10.978591 8.584624 7.387063 7.378415 39 H 13.423545 12.993919 10.616240 9.476016 9.294187 40 H 12.358484 11.378620 9.331425 8.420115 7.825713 41 H 9.895272 8.989968 6.913668 5.949701 5.388346 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904378 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339060 0.000000 21 C 2.639049 3.741735 4.075272 3.659975 2.644532 22 C 3.097981 4.146976 4.666213 4.600621 3.857442 23 C 4.748961 5.608755 6.341476 6.640814 6.123947 24 C 4.808871 5.543889 5.971888 6.149629 5.719502 25 C 6.040119 6.588658 6.824450 7.025616 6.758661 26 C 7.157956 7.707498 8.052542 8.349312 8.087570 27 C 8.343437 8.780437 8.991022 9.289920 9.131285 28 C 8.570310 8.887665 8.871299 9.091623 9.042234 29 C 7.671756 7.947183 7.782039 7.900407 7.883248 30 C 6.365355 6.746640 6.681998 6.777366 6.653779 31 C 9.925104 10.165388 10.063465 10.287655 10.313629 32 H 5.546279 6.172335 6.862286 6.520831 5.704339 33 H 5.512586 6.112412 6.000139 4.918083 3.920389 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395634 4.394358 3.716517 2.708995 37 H 5.579954 6.385134 7.204802 7.609466 7.135621 38 H 7.262247 7.902805 8.427202 8.776951 8.434035 39 H 9.229295 9.676628 9.958016 10.307162 10.139906 40 H 8.128673 8.299188 7.947074 7.990265 8.070950 41 H 5.772428 6.113023 5.893484 5.864589 5.762559 42 H 4.309331 5.251268 5.279073 4.282278 2.975568 43 H 4.676043 5.872333 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295023 7.319067 9.048437 9.453518 10.878663 33 H 5.002707 6.455971 8.792333 8.602982 9.779282 34 H 2.953045 3.062205 4.298925 4.661961 5.985748 35 H 4.925164 5.327593 6.757435 6.302709 6.966279 36 H 1.085130 2.130342 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738098 2.162765 39 H 8.220328 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889757 4.632829 3.404753 41 H 4.485153 3.744681 4.035369 2.679222 2.147706 42 H 2.758861 4.154237 6.485831 6.219352 7.373298 43 H 3.083159 4.120396 6.095781 6.160560 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227524 13.597630 12.712127 11.339854 33 H 11.050665 12.175299 12.169559 11.034279 9.786154 34 H 6.959059 8.217550 8.618664 7.865123 6.540036 35 H 8.148028 8.965722 8.753406 7.673428 6.706357 36 H 6.255374 7.325715 7.328334 6.259441 4.971745 37 H 2.922493 4.252458 5.282279 5.303566 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736375 9.784385 8.718150 7.449969 43 H 8.519374 9.748358 10.033694 9.152516 7.834429 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.004977 5.503862 6.081062 0.000000 35 H 9.855101 7.875587 6.994310 4.191256 0.000000 36 H 8.646494 6.864666 4.863675 3.962581 5.180605 37 H 6.621881 9.745296 9.770689 5.004185 7.561238 38 H 4.582915 11.781658 11.257165 6.903985 8.592433 39 H 2.675719 14.045218 13.147577 9.022985 9.920038 40 H 2.676319 13.173744 11.220482 8.446110 7.760190 41 H 4.595836 10.704771 8.914376 6.102968 5.948058 42 H 11.093314 5.195741 2.573334 4.785474 6.273277 43 H 11.398787 4.810912 3.530616 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591582 2.279647 0.000000 39 H 8.314387 4.705794 2.453752 0.000000 40 H 6.591357 6.321157 4.956601 4.303257 0.000000 41 H 4.195514 4.776356 4.296313 4.955367 2.475280 42 H 2.491687 7.491130 8.824422 10.690401 8.998538 43 H 3.228097 6.971488 8.519764 10.598541 9.611411 41 42 43 41 H 0.000000 42 H 6.658468 0.000000 43 H 7.237091 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199398957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857905447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000013 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3139 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3009 2933. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001472 -0.000000193 -0.000000054 2 9 -0.000000238 -0.000001614 0.000000027 3 9 -0.000001138 0.000001154 -0.000000015 4 8 0.000001082 0.000000880 0.000000148 5 1 0.000001244 0.000000791 -0.000000232 6 7 -0.000000291 0.000001980 0.000000307 7 7 0.000000782 0.000001495 -0.000000344 8 7 0.000000233 0.000001892 0.000000114 9 7 0.000000136 -0.000000199 -0.000000065 10 7 -0.000001026 -0.000001996 0.000000035 11 6 0.000000745 0.000001389 -0.000000338 12 6 0.000000057 0.000002180 -0.000000063 13 6 0.000000210 0.000001764 0.000000031 14 6 0.000000094 0.000000416 -0.000000066 15 6 -0.000000122 0.000000482 0.000000078 16 6 -0.000000056 -0.000000595 -0.000000022 17 6 -0.000000523 -0.000001034 0.000000118 18 6 -0.000001124 -0.000000740 0.000000116 19 6 -0.000001753 -0.000000208 0.000000192 20 6 -0.000001053 0.000000418 0.000000126 21 6 0.000000095 0.000000658 -0.000000174 22 6 0.000000302 0.000000118 -0.000000086 23 6 0.000001088 -0.000000711 -0.000000082 24 6 0.000000488 -0.000000636 -0.000000016 25 6 0.000000209 -0.000000948 0.000000024 26 6 0.000000665 -0.000001188 -0.000000001 27 6 0.000000402 -0.000001500 -0.000000105 28 6 -0.000000488 -0.000001421 0.000000074 29 6 -0.000000864 -0.000001169 0.000000052 30 6 -0.000000576 -0.000000723 0.000000099 31 6 -0.000000511 -0.000001669 0.000000172 32 1 0.000000982 0.000001422 -0.000000136 33 1 -0.000000704 0.000002371 0.000000039 34 1 0.000000584 -0.000000626 -0.000000061 35 1 -0.000001659 -0.000001339 0.000000151 36 1 -0.000000367 0.000000866 0.000000095 37 1 0.000001607 -0.000001048 -0.000000104 38 1 0.000001272 -0.000001316 -0.000000117 39 1 0.000000725 -0.000001784 -0.000000024 40 1 -0.000001462 -0.000000999 0.000000157 41 1 -0.000000912 -0.000000534 0.000000081 42 1 -0.000000307 0.000001898 -0.000000016 43 1 0.000000699 0.000002015 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000887 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 0.000000061 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities 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= 1.77D-11 DEPred=-9.23D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.61838284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98805 0.01195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 -0.00000 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0.00900 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00641 0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.470171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728628 5.240390 7.314395 2 9 0 -1.080640 8.017093 3.887006 3 9 0 3.943606 9.708295 4.068806 4 8 0 3.113795 5.632459 4.849643 5 1 0 3.281596 5.418360 3.910212 6 7 0 5.204509 7.488156 0.927161 7 7 0 4.348015 6.049861 2.433581 8 7 0 4.956674 7.084287 3.061654 9 7 0 2.067637 7.504428 8.474063 10 7 0 -0.542206 9.411716 15.372990 11 6 0 4.520760 6.341024 1.156783 12 6 0 5.456275 7.929050 2.149074 13 6 0 4.961086 7.153289 4.512947 14 6 0 3.563056 6.915944 5.054268 15 6 0 2.450666 8.030459 4.956277 16 6 0 1.092897 7.559627 4.618215 17 6 0 0.153868 8.435538 4.211362 18 6 0 0.396601 9.854053 4.352602 19 6 0 1.686368 10.264970 4.332910 20 6 0 2.694072 9.394444 4.473614 21 6 0 3.120410 7.537267 6.307376 22 6 0 2.339111 6.871203 7.369667 23 6 0 1.068057 5.464920 8.880162 24 6 0 1.346603 6.719940 9.346403 25 6 0 0.942618 7.281766 10.650063 26 6 0 0.409625 6.470475 11.659750 27 6 0 0.024009 7.013115 12.874831 28 6 0 0.173782 8.386757 13.098852 29 6 0 0.711793 9.207165 12.101267 30 6 0 1.091798 8.653221 10.888913 31 6 0 -0.222091 8.953562 14.356558 32 1 0 4.140558 5.702646 0.372664 33 1 0 5.982669 8.833426 2.414485 34 1 0 0.856271 6.508225 4.715135 35 1 0 -0.442594 10.492122 4.624835 36 1 0 3.766595 8.309359 6.712131 37 1 0 0.510229 4.672844 9.357714 38 1 0 0.301962 5.402387 11.507411 39 1 0 -0.386369 6.377722 13.651198 40 1 0 0.828450 10.270498 12.276960 41 1 0 1.508802 9.282366 10.111843 42 1 0 5.361591 8.118920 4.807347 43 1 0 5.603855 6.362648 4.907867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949970 5.304363 0.000000 4 O 2.854366 4.920003 4.232107 0.000000 5 H 3.745910 5.077701 4.343610 0.978022 0.000000 6 N 7.611239 6.967320 4.048311 4.816696 4.108557 7 N 5.598104 5.954221 4.027611 2.744973 1.927818 8 N 5.648544 6.164454 2.987654 2.949732 2.510230 9 N 2.566247 5.587089 5.270919 4.211311 5.162762 10 N 9.354016 11.582863 12.165322 11.763927 12.726494 11 C 6.850078 6.452829 4.489042 4.014826 3.157246 12 C 6.914101 6.764571 3.023120 4.249073 3.759575 13 C 4.685731 6.135178 2.785782 2.416355 2.488766 14 C 3.358687 4.913139 2.985495 1.375151 1.905476 15 C 3.723780 3.689667 2.414872 2.490284 2.933898 16 C 3.612810 2.338419 3.611810 2.802065 3.142721 17 C 4.724156 1.343247 4.000293 4.126236 4.356229 18 C 5.642020 2.402799 3.561324 5.045002 5.309828 19 C 5.842725 3.592786 2.339821 4.874907 5.119868 20 C 5.124284 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872088 3.225246 2.398609 3.203458 22 C 1.742210 5.013650 4.638877 2.912927 3.868703 23 C 1.714175 6.005173 7.030232 4.523074 5.440802 24 C 2.542454 6.113848 6.597554 4.952417 5.915276 25 C 3.988949 7.097410 7.629346 6.409298 7.373513 26 C 4.704784 8.064023 8.977468 7.375118 8.331297 27 C 6.080028 9.110940 10.008662 8.709572 9.670549 28 C 6.765879 9.304210 9.874197 9.180375 10.144012 29 C 6.299477 8.491359 8.672726 8.434109 9.383620 30 C 4.982986 7.358726 7.467252 7.048849 7.997613 31 C 8.196647 10.546355 11.124770 10.608454 11.571501 32 H 7.363336 6.705831 5.453942 4.593747 3.651422 33 H 7.417269 7.261202 2.767662 4.940306 4.603875 34 H 3.020689 2.591159 4.493310 2.425175 2.778112 35 H 6.287179 2.660312 4.490246 6.026173 6.334298 36 H 3.732908 5.618046 2.995918 3.325779 4.055102 37 H 2.445764 6.606324 8.069473 5.293593 6.157236 38 H 4.432043 8.174280 9.334627 7.230852 8.160632 39 H 6.776564 9.925170 11.030124 9.501260 10.452806 40 H 7.123156 8.894593 8.797389 9.049820 9.978158 41 H 4.920530 6.859645 6.529011 6.602164 7.518881 42 H 5.269691 6.508436 2.254382 3.352144 3.524806 43 H 4.697682 6.961452 3.828029 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665465 14.235331 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188092 14.596303 13 C 3.609605 2.432524 1.452940 4.917905 12.382538 14 C 4.478259 2.869540 2.437421 3.778570 11.382359 15 C 4.910348 3.726486 3.280993 3.577462 10.925798 16 C 5.525789 4.200931 4.192566 3.977528 11.034898 17 C 6.098564 5.142260 5.120025 4.764462 11.225836 18 C 6.359803 5.811041 5.489300 5.029865 11.069145 19 C 5.629133 5.334695 4.735793 4.991503 11.295041 20 C 4.744845 4.252470 3.528431 4.468577 11.369706 21 C 5.769973 4.327318 3.756564 2.409138 9.955585 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183226 2.307308 7.767044 24 C 9.292859 7.566016 7.256958 1.377057 6.865348 25 C 10.617963 8.979137 8.586944 2.459720 5.389567 26 C 11.798943 10.040420 9.745752 3.737200 4.831670 27 C 13.031119 11.342160 10.983384 4.876942 3.509228 28 C 13.200975 11.689025 11.194545 5.074826 2.595166 29 C 12.165531 10.800687 10.209811 4.230158 3.509776 30 C 10.840123 9.427252 8.869319 2.846663 4.832414 31 C 14.558300 13.094836 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146061 33 H 2.151142 3.228110 2.128609 7.335680 14.520030 34 H 5.849461 4.196173 4.458605 4.073005 11.134445 35 H 7.388259 6.890952 6.573353 5.481253 10.802779 36 H 6.017296 4.873333 4.030270 2.576583 9.736089 37 H 10.051690 8.035447 8.076281 3.350258 7.729688 38 H 11.845973 9.956112 9.789073 4.091134 5.632942 39 H 13.942457 12.180181 11.882163 5.839035 3.491987 40 H 12.478351 11.273563 10.588486 4.862998 3.493080 41 H 10.061601 8.801473 8.150126 2.481065 5.648277 42 H 3.934257 3.308037 2.069268 4.967147 12.172057 43 H 4.155992 2.792322 2.085213 5.150364 12.513580 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644958 4.113923 2.695956 1.577706 0.000000 16 C 5.021628 5.027147 3.890897 2.589625 1.476315 17 C 5.726010 5.711837 4.984422 3.826515 2.448320 18 C 6.289938 5.844782 5.306068 4.376215 2.812313 19 C 5.789552 4.943467 4.520924 3.906186 2.442494 20 C 4.864312 3.896233 3.188052 2.689843 1.467197 21 C 5.469971 4.785524 2.599135 1.467058 1.586588 22 C 6.606104 6.171738 3.887824 2.619373 2.679695 23 C 8.505251 8.404520 6.089239 4.792490 4.887788 24 C 8.791401 8.375733 6.050998 4.834616 4.712708 25 C 10.188742 9.646704 7.336810 6.189786 5.937504 26 C 11.279650 10.865040 8.500519 7.333142 7.178854 27 C 12.569214 12.057792 9.711616 8.584609 8.344289 28 C 12.872227 12.166013 9.907446 8.852446 8.462427 29 C 11.937534 11.099092 8.936303 7.939748 7.447093 30 C 10.574422 9.795810 7.607505 6.570262 6.118049 31 C 14.267237 13.502450 11.269560 10.247528 9.816366 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061985 4.424987 34 H 5.110608 5.455590 4.160108 2.758248 2.217531 35 H 7.341245 6.891690 6.352959 5.386900 3.813213 36 H 5.941801 4.880692 2.756759 2.175212 2.211894 37 H 9.280218 9.329028 7.030968 5.733315 5.866134 38 H 11.216719 10.978590 8.584615 7.387059 7.378417 39 H 13.423549 12.993921 10.616233 9.476014 9.294189 40 H 12.358489 11.378630 9.331429 8.420118 7.825711 41 H 9.895276 8.989978 6.913673 5.949704 5.388343 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741729 4.075264 3.659967 2.644533 22 C 3.097977 4.146965 4.666199 4.600610 3.857443 23 C 4.748959 5.608744 6.341462 6.640805 6.123949 24 C 4.808867 5.543874 5.971869 6.149617 5.719504 25 C 6.040114 6.588641 6.824427 7.025602 6.758663 26 C 7.157955 7.707488 8.052526 8.349302 8.087574 27 C 8.343435 8.780424 8.991003 9.289909 9.131288 28 C 8.570304 8.887646 8.871273 9.091607 9.042236 29 C 7.671746 7.947156 7.782006 7.900387 7.883248 30 C 6.365344 6.746613 6.681965 6.777346 6.653778 31 C 9.925098 10.165368 10.063439 10.287639 10.313631 32 H 5.546289 6.172358 6.862310 6.520844 5.704339 33 H 5.512610 6.112447 6.000178 4.918118 3.920411 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395630 4.394350 3.716511 2.708999 37 H 5.579953 6.385124 7.204789 7.609457 7.135623 38 H 7.262250 7.902801 8.427192 8.776944 8.434039 39 H 9.229296 9.676619 9.958002 10.307153 10.139910 40 H 8.128660 8.299157 7.947035 7.990243 8.070950 41 H 5.772413 6.112989 5.893443 5.864563 5.762557 42 H 4.309331 5.251269 5.279072 4.282276 2.975567 43 H 4.676045 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727394 6.620123 5.705394 4.229604 32 H 6.295026 7.319071 9.048442 9.453522 10.878667 33 H 5.002715 6.455979 8.792339 8.602989 9.779290 34 H 2.953047 3.062206 4.298929 4.661962 5.985749 35 H 4.925151 5.327573 6.757414 6.302681 6.966245 36 H 1.085130 2.130341 4.480324 3.914333 4.953595 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147707 42 H 2.758859 4.154235 6.485829 6.219350 7.373295 43 H 3.083156 4.120393 6.095777 6.160556 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227528 13.597633 12.712129 11.339856 33 H 11.050669 12.175303 12.169568 11.034291 9.786165 34 H 6.959065 8.217555 8.618664 7.865119 6.540032 35 H 8.148002 8.965693 8.753367 7.673380 6.706310 36 H 6.255371 7.325713 7.328335 6.259445 4.971749 37 H 2.922494 4.252457 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736370 9.784383 8.718152 7.449971 43 H 8.519364 9.748349 10.033690 9.152516 7.834430 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458328 4.167037 0.000000 34 H 10.004977 5.503868 6.081079 0.000000 35 H 9.855061 7.875616 6.994350 4.191257 0.000000 36 H 8.646495 6.864667 4.863681 3.962583 5.180592 37 H 6.621879 9.745302 9.770695 5.004189 7.561218 38 H 4.582916 11.781663 11.257165 6.903995 8.592416 39 H 2.675719 14.045222 13.147580 9.022993 9.920014 40 H 2.676319 13.173747 11.220497 8.446103 7.760134 41 H 4.595836 10.704773 8.914391 6.102959 5.948001 42 H 11.093312 5.195741 2.573333 4.785474 6.273274 43 H 11.398782 4.810916 3.530609 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591576 2.279650 0.000000 39 H 8.314384 4.705794 2.453752 0.000000 40 H 6.591364 6.321154 4.956601 4.303256 0.000000 41 H 4.195523 4.776354 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824413 10.690394 8.998543 43 H 3.228092 6.971484 8.519750 10.598530 9.611415 41 42 43 41 H 0.000000 42 H 6.658474 0.000000 43 H 7.237097 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198202701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856709218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1688 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2152 376. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001122 -0.000000325 -0.000000210 2 9 -0.000000318 -0.000001702 0.000000036 3 9 -0.000001351 0.000001148 0.000000298 4 8 0.000001132 0.000000497 -0.000000326 5 1 0.000001160 0.000000783 -0.000000017 6 7 0.000000243 0.000002188 -0.000000492 7 7 0.000001051 0.000001562 0.000000152 8 7 0.000000150 0.000001595 -0.000000345 9 7 0.000000010 -0.000000107 0.000000045 10 7 -0.000000847 -0.000001933 0.000000128 11 6 0.000000461 0.000001600 0.000000292 12 6 -0.000000471 0.000001934 0.000000360 13 6 0.000000285 0.000001677 -0.000000242 14 6 0.000000425 0.000001005 -0.000000081 15 6 -0.000000319 0.000000367 -0.000000041 16 6 0.000000075 -0.000000379 0.000000131 17 6 -0.000000465 -0.000001020 0.000000045 18 6 -0.000001472 -0.000001009 0.000000107 19 6 -0.000001181 0.000000014 0.000000049 20 6 -0.000000974 0.000000293 0.000000038 21 6 -0.000000009 0.000000495 0.000000090 22 6 0.000000507 0.000000045 0.000000058 23 6 0.000001368 -0.000000715 -0.000000124 24 6 0.000000479 -0.000000517 -0.000000051 25 6 0.000000193 -0.000000794 -0.000000020 26 6 0.000000690 -0.000001241 -0.000000131 27 6 0.000000309 -0.000001509 0.000000061 28 6 -0.000000305 -0.000001511 -0.000000039 29 6 -0.000000794 -0.000000980 0.000000120 30 6 -0.000000550 -0.000000952 0.000000003 31 6 -0.000000918 -0.000001688 0.000000221 32 1 0.000001015 0.000001458 -0.000000154 33 1 -0.000000774 0.000002408 0.000000003 34 1 0.000000576 -0.000000583 -0.000000020 35 1 -0.000001657 -0.000001292 0.000000160 36 1 -0.000000429 0.000000920 -0.000000019 37 1 0.000001659 -0.000001047 -0.000000161 38 1 0.000001218 -0.000001256 -0.000000104 39 1 0.000000695 -0.000001760 -0.000000058 40 1 -0.000001415 -0.000001042 0.000000173 41 1 -0.000000888 -0.000000534 0.000000112 42 1 -0.000000349 0.000001874 0.000000015 43 1 0.000000664 0.000002034 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000089 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities 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= 6.37D-12 DEPred=-7.47D-12 R=-8.52D-01 Trust test=-8.52D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.37093532D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20327 0.79673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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-0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.959811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728621 5.240394 7.314393 2 9 0 -1.080635 8.017076 3.886981 3 9 0 3.943606 9.708299 4.068821 4 8 0 3.113799 5.632460 4.849647 5 1 0 3.281603 5.418360 3.910217 6 7 0 5.204501 7.488163 0.927165 7 7 0 4.348023 6.049860 2.433587 8 7 0 4.956674 7.084292 3.061657 9 7 0 2.067636 7.504429 8.474066 10 7 0 -0.542191 9.411714 15.372999 11 6 0 4.520762 6.341024 1.156789 12 6 0 5.456266 7.929059 2.149076 13 6 0 4.961087 7.153294 4.512951 14 6 0 3.563057 6.915946 5.054271 15 6 0 2.450663 8.030458 4.956277 16 6 0 1.092898 7.559621 4.618209 17 6 0 0.153869 8.435527 4.211343 18 6 0 0.396597 9.854043 4.352577 19 6 0 1.686362 10.264966 4.332895 20 6 0 2.694068 9.394443 4.473612 21 6 0 3.120406 7.537270 6.307377 22 6 0 2.339108 6.871206 7.369668 23 6 0 1.068052 5.464922 8.880162 24 6 0 1.346601 6.719941 9.346405 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409608 6.470478 11.659746 27 6 0 0.023996 7.013117 12.874829 28 6 0 0.173789 8.386755 13.098858 29 6 0 0.711817 9.207161 12.101280 30 6 0 1.091818 8.653218 10.888925 31 6 0 -0.222080 8.953560 14.356566 32 1 0 4.140564 5.702643 0.372670 33 1 0 5.982652 8.833439 2.414487 34 1 0 0.856273 6.508219 4.715133 35 1 0 -0.442603 10.492111 4.624799 36 1 0 3.766587 8.309365 6.712132 37 1 0 0.510223 4.672846 9.357713 38 1 0 0.301929 5.402393 11.507401 39 1 0 -0.386396 6.377726 13.651190 40 1 0 0.828490 10.270491 12.276979 41 1 0 1.508835 9.282361 10.111860 42 1 0 5.361590 8.118926 4.807351 43 1 0 5.603856 6.362654 4.907871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949964 5.304366 0.000000 4 O 2.854367 4.920000 4.232108 0.000000 5 H 3.745910 5.077694 4.343614 0.978021 0.000000 6 N 7.611235 6.967295 4.048317 4.816694 4.108555 7 N 5.598105 5.954210 4.027621 2.744973 1.927818 8 N 5.648544 6.164442 2.987659 2.949731 2.510229 9 N 2.566247 5.587107 5.270910 4.211310 5.162762 10 N 9.354017 11.582899 12.165310 11.763927 12.726494 11 C 6.850076 6.452809 4.489052 4.014824 3.157245 12 C 6.914098 6.764549 3.023120 4.249070 3.759572 13 C 4.685734 6.135174 2.785780 2.416355 2.488765 14 C 3.358688 4.913138 2.985492 1.375151 1.905477 15 C 3.723778 3.689666 2.414871 2.490284 2.933898 16 C 3.612807 2.338419 3.611811 2.802063 3.142719 17 C 4.724155 1.343247 4.000295 4.126234 4.356225 18 C 5.642021 2.402799 3.561325 5.045001 5.309824 19 C 5.842726 3.592787 2.339821 4.874908 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225238 2.398608 3.203458 22 C 1.742210 5.013658 4.638869 2.912927 3.868703 23 C 1.714175 6.005181 7.030225 4.523074 5.440802 24 C 2.542454 6.113865 6.597546 4.952417 5.915276 25 C 3.988949 7.097433 7.629336 6.409298 7.373513 26 C 4.704784 8.064036 8.977459 7.375118 8.331297 27 C 6.080028 9.110958 10.008653 8.709572 9.670550 28 C 6.765879 9.304242 9.874186 9.180375 10.144013 29 C 6.299478 8.491401 8.672715 8.434109 9.383620 30 C 4.982987 7.358767 7.467242 7.048848 7.997614 31 C 8.196648 10.546389 11.124759 10.608454 11.571501 32 H 7.363333 6.705811 5.453954 4.593745 3.651420 33 H 7.417266 7.261178 2.767654 4.940303 4.603873 34 H 3.020682 2.591158 4.493313 2.425174 2.778112 35 H 6.287182 2.660311 4.490245 6.026173 6.334294 36 H 3.732909 5.618049 2.995905 3.325779 4.055102 37 H 2.445763 6.606331 8.069466 5.293593 6.157235 38 H 4.432043 8.174280 9.334619 7.230853 8.160632 39 H 6.776564 9.925181 11.030114 9.501260 10.452806 40 H 7.123157 8.894645 8.797378 9.049819 9.978158 41 H 4.920530 6.859695 6.529000 6.602164 7.518882 42 H 5.269694 6.508434 2.254377 3.352143 3.524806 43 H 4.697687 6.961447 3.828026 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149571 0.000000 10 N 15.665461 14.235331 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188088 14.596297 13 C 3.609606 2.432523 1.452940 4.917904 12.382535 14 C 4.478256 2.869541 2.437421 3.778570 11.382358 15 C 4.910341 3.726488 3.280991 3.577465 10.925802 16 C 5.525776 4.200928 4.192560 3.977536 11.034912 17 C 6.098542 5.142252 5.120015 4.764478 11.225863 18 C 6.359779 5.811033 5.489290 5.029883 11.069177 19 C 5.629116 5.334692 4.735787 4.991516 11.295060 20 C 4.744837 4.252471 3.528428 4.468579 11.369710 21 C 5.769970 4.327318 3.756563 2.409137 9.955585 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189879 7.256631 7.183226 2.307307 7.767045 24 C 9.292856 7.566016 7.256958 1.377057 6.865349 25 C 10.617959 8.979138 8.586943 2.459720 5.389567 26 C 11.798940 10.040421 9.745753 3.737201 4.831670 27 C 13.031117 11.342161 10.983384 4.876943 3.509229 28 C 13.200972 11.689025 11.194543 5.074826 2.595166 29 C 12.165526 10.800687 10.209807 4.230157 3.509776 30 C 10.840119 9.427252 8.869315 2.846661 4.832414 31 C 14.558296 13.094837 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146061 33 H 2.151142 3.228110 2.128609 7.335674 14.520022 34 H 5.849451 4.196172 4.458602 4.073009 11.134456 35 H 7.388233 6.890944 6.573343 5.481277 10.802824 36 H 6.017293 4.873334 4.030270 2.576581 9.736086 37 H 10.051687 8.035446 8.076281 3.350258 7.729690 38 H 11.845972 9.956114 9.789077 4.091136 5.632943 39 H 13.942454 12.180182 11.882165 5.839036 3.491988 40 H 12.478346 11.273562 10.588480 4.862996 3.493080 41 H 10.061596 8.801473 8.150120 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967146 12.172053 43 H 4.155993 2.792318 2.085212 5.150364 12.513575 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644955 4.113915 2.695956 1.577707 0.000000 16 C 5.021620 5.027134 3.890896 2.589624 1.476315 17 C 5.725993 5.711818 4.984419 3.826514 2.448320 18 C 6.289921 5.844761 5.306066 4.376215 2.812313 19 C 5.789542 4.943450 4.520923 3.906187 2.442496 20 C 4.864309 3.896223 3.188052 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586589 22 C 6.606102 6.171734 3.887824 2.619373 2.679696 23 C 8.505249 8.404516 6.089240 4.792490 4.887787 24 C 8.791399 8.375730 6.050998 4.834616 4.712710 25 C 10.188740 9.646700 7.336810 6.189786 5.937506 26 C 11.279648 10.865038 8.500522 7.333143 7.178854 27 C 12.569212 12.057789 9.711618 8.584610 8.344290 28 C 12.872226 12.166008 9.907444 8.852445 8.462431 29 C 11.937533 11.099085 8.936297 7.939746 7.447100 30 C 10.574420 9.795803 7.607500 6.570260 6.118056 31 C 14.267236 13.502445 11.269558 10.247528 9.816370 32 H 1.080243 3.137455 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061980 4.424976 34 H 5.110602 5.455581 4.160107 2.758248 2.217531 35 H 7.341227 6.891668 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211894 37 H 9.280216 9.329024 7.030969 5.733315 5.866133 38 H 11.216718 10.978591 8.584622 7.387062 7.378416 39 H 13.423547 12.993919 10.616237 9.476016 9.294189 40 H 12.358487 11.378621 9.331420 8.420115 7.825719 41 H 9.895275 8.989969 6.913664 5.949701 5.388352 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075269 3.659971 2.644532 22 C 3.097981 4.146973 4.666209 4.600617 3.857443 23 C 4.748961 5.608751 6.341471 6.640810 6.123948 24 C 4.808874 5.543889 5.971885 6.149627 5.719505 25 C 6.040124 6.588660 6.824450 7.025616 6.758666 26 C 7.157958 7.707498 8.052540 8.349310 8.087574 27 C 8.343441 8.780439 8.991021 9.289920 9.131289 28 C 8.570316 8.887671 8.871302 9.091625 9.042240 29 C 7.671764 7.947190 7.782044 7.900411 7.883255 30 C 6.365362 6.746646 6.682002 6.777369 6.653785 31 C 9.925111 10.165394 10.063469 10.287658 10.313635 32 H 5.546282 6.172342 6.862294 6.520835 5.704338 33 H 5.512594 6.112424 6.000153 4.918096 3.920396 34 H 1.082050 2.112272 3.396659 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394356 3.716514 2.708997 37 H 5.579954 6.385130 7.204797 7.609461 7.135622 38 H 7.262247 7.902802 8.427197 8.776947 8.434037 39 H 9.229298 9.676629 9.958015 10.307161 10.139910 40 H 8.128683 8.299198 7.947081 7.990272 8.070958 41 H 5.772438 6.113031 5.893490 5.864594 5.762566 42 H 4.309331 5.251268 5.279073 4.282277 2.975568 43 H 4.676044 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295024 7.319069 9.048440 9.453520 10.878666 33 H 5.002709 6.455974 8.792335 8.602984 9.779284 34 H 2.953047 3.062207 4.298928 4.661966 5.985755 35 H 4.925159 5.327587 6.757427 6.302704 6.966276 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737378 2.738097 2.162765 39 H 8.220328 6.865086 5.070635 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147707 42 H 2.758860 4.154236 6.485830 6.219350 7.373294 43 H 3.083158 4.120394 6.095780 6.160557 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597633 12.712130 11.339857 33 H 11.050666 12.175300 12.169560 11.034280 9.786155 34 H 6.959065 8.217557 8.618673 7.865133 6.540046 35 H 8.148023 8.965719 8.753407 7.673432 6.706359 36 H 6.255373 7.325714 7.328332 6.259439 4.971742 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736372 9.784381 8.718145 7.449964 43 H 8.519369 9.748352 10.033687 9.152508 7.834422 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004987 5.503863 6.081067 0.000000 35 H 9.855103 7.875597 6.994324 4.191257 0.000000 36 H 8.646492 6.864666 4.863677 3.962583 5.180601 37 H 6.621881 9.745299 9.770691 5.004187 7.561230 38 H 4.582915 11.781660 11.257166 6.903988 8.592425 39 H 2.675719 14.045220 13.147578 9.022991 9.920033 40 H 2.676319 13.173748 11.220484 8.446122 7.760197 41 H 4.595836 10.704774 8.914377 6.102979 5.948062 42 H 11.093309 5.195741 2.573334 4.785474 6.273276 43 H 11.398779 4.810914 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591582 2.279646 0.000000 39 H 8.314386 4.705793 2.453752 0.000000 40 H 6.591354 6.321157 4.956601 4.303257 0.000000 41 H 4.195511 4.776357 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824421 10.690398 8.998532 43 H 3.228095 6.971488 8.519761 10.598536 9.611402 41 42 43 41 H 0.000000 42 H 6.658462 0.000000 43 H 7.237084 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197406276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855912812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000006 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1688 219. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000303 -0.000000142 2 9 -0.000000237 -0.000001643 0.000000079 3 9 -0.000001189 0.000001126 0.000000038 4 8 0.000001120 0.000000613 -0.000000160 5 1 0.000001184 0.000000810 -0.000000090 6 7 0.000000107 0.000001960 -0.000000006 7 7 0.000000674 0.000001393 -0.000000093 8 7 0.000000233 0.000001785 -0.000000047 9 7 0.000000021 -0.000000117 -0.000000011 10 7 -0.000000969 -0.000001933 0.000000144 11 6 0.000000646 0.000001735 -0.000000033 12 6 -0.000000197 0.000002048 -0.000000150 13 6 0.000000207 0.000001692 0.000000008 14 6 0.000000255 0.000000767 -0.000000142 15 6 -0.000000083 0.000000279 0.000000111 16 6 -0.000000096 -0.000000439 -0.000000027 17 6 -0.000000535 -0.000001061 0.000000044 18 6 -0.000001239 -0.000000723 0.000000177 19 6 -0.000001573 -0.000000264 0.000000159 20 6 -0.000001061 0.000000561 0.000000042 21 6 0.000000025 0.000000567 0.000000017 22 6 0.000000426 0.000000075 -0.000000002 23 6 0.000001293 -0.000000710 -0.000000112 24 6 0.000000478 -0.000000573 -0.000000042 25 6 0.000000202 -0.000000845 -0.000000010 26 6 0.000000746 -0.000001245 -0.000000049 27 6 0.000000415 -0.000001405 0.000000068 28 6 -0.000000398 -0.000001449 0.000000070 29 6 -0.000000944 -0.000001081 0.000000142 30 6 -0.000000628 -0.000000847 0.000000028 31 6 -0.000000678 -0.000001774 0.000000002 32 1 0.000000997 0.000001459 -0.000000096 33 1 -0.000000721 0.000002360 0.000000050 34 1 0.000000590 -0.000000636 -0.000000059 35 1 -0.000001618 -0.000001351 0.000000228 36 1 -0.000000386 0.000000910 0.000000029 37 1 0.000001643 -0.000001048 -0.000000139 38 1 0.000001313 -0.000001294 -0.000000084 39 1 0.000000779 -0.000001781 -0.000000035 40 1 -0.000001502 -0.000001028 0.000000126 41 1 -0.000000954 -0.000000521 0.000000063 42 1 -0.000000320 0.000001918 -0.000000005 43 1 0.000000704 0.000002010 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000082 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.55D-11 DEPred=-2.96D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.10405137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40854 0.59146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.829325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728641 5.240384 7.314401 2 9 0 -1.080625 8.017095 3.886998 3 9 0 3.943627 9.708298 4.068847 4 8 0 3.113796 5.632458 4.849643 5 1 0 3.281594 5.418360 3.910212 6 7 0 5.204475 7.488168 0.927156 7 7 0 4.348007 6.049859 2.433579 8 7 0 4.956665 7.084287 3.061649 9 7 0 2.067646 7.504423 8.474068 10 7 0 -0.542227 9.411723 15.372981 11 6 0 4.520735 6.341030 1.156781 12 6 0 5.456249 7.929058 2.149068 13 6 0 4.961090 7.153282 4.512942 14 6 0 3.563062 6.915940 5.054271 15 6 0 2.450674 8.030461 4.956289 16 6 0 1.092905 7.559631 4.618226 17 6 0 0.153882 8.435541 4.211357 18 6 0 0.396617 9.854055 4.352585 19 6 0 1.686384 10.264974 4.332904 20 6 0 2.694085 9.394445 4.473627 21 6 0 3.120422 7.537261 6.307382 22 6 0 2.339123 6.871197 7.369674 23 6 0 1.068070 5.464914 8.880168 24 6 0 1.346612 6.719936 9.346408 25 6 0 0.942621 7.281764 10.650065 26 6 0 0.409631 6.470473 11.659754 27 6 0 0.024007 7.013115 12.874832 28 6 0 0.173771 8.386759 13.098848 29 6 0 0.711779 9.207167 12.101262 30 6 0 1.091791 8.653221 10.888911 31 6 0 -0.222109 8.953566 14.356551 32 1 0 4.140529 5.702652 0.372662 33 1 0 5.982638 8.833437 2.414478 34 1 0 0.856274 6.508231 4.715156 35 1 0 -0.442581 10.492128 4.624802 36 1 0 3.766610 8.309351 6.712137 37 1 0 0.510241 4.672838 9.357720 38 1 0 0.301975 5.402384 11.507418 39 1 0 -0.386368 6.377722 13.651200 40 1 0 0.828430 10.270500 12.276951 41 1 0 1.508793 9.282365 10.111839 42 1 0 5.361602 8.118910 4.807344 43 1 0 5.603857 6.362635 4.907854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229646 0.000000 3 F 5.949961 5.304371 0.000000 4 O 2.854366 4.919995 4.232108 0.000000 5 H 3.745910 5.077688 4.343618 0.978021 0.000000 6 N 7.611233 6.967274 4.048325 4.816691 4.108552 7 N 5.598103 5.954200 4.027630 2.744972 1.927816 8 N 5.648542 6.164431 2.987662 2.949729 2.510226 9 N 2.566248 5.587097 5.270896 4.211311 5.162762 10 N 9.354016 11.582861 12.165290 11.763927 12.726493 11 C 6.850073 6.452792 4.489062 4.014821 3.157242 12 C 6.914095 6.764531 3.023123 4.249067 3.759569 13 C 4.685731 6.135169 2.785777 2.416354 2.488763 14 C 3.358687 4.913136 2.985490 1.375151 1.905477 15 C 3.723782 3.689666 2.414870 2.490286 2.933901 16 C 3.612815 2.338418 3.611814 2.802062 3.142719 17 C 4.724170 1.343247 4.000299 4.126231 4.356220 18 C 5.642039 2.402798 3.561325 5.044999 5.309819 19 C 5.842741 3.592789 2.339821 4.874908 5.119866 20 C 5.124286 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872094 3.225230 2.398608 3.203458 22 C 1.742210 5.013661 4.638860 2.912927 3.868703 23 C 1.714175 6.005187 7.030217 4.523074 5.440802 24 C 2.542454 6.113858 6.597533 4.952418 5.915276 25 C 3.988949 7.097416 7.629321 6.409298 7.373513 26 C 4.704784 8.064033 8.977444 7.375119 8.331297 27 C 6.080028 9.110947 10.008636 8.709573 9.670550 28 C 6.765879 9.304211 9.874168 9.180375 10.144012 29 C 6.299477 8.491355 8.672696 8.434109 9.383619 30 C 4.982986 7.358725 7.467223 7.048848 7.997612 31 C 8.196647 10.546354 11.124740 10.608455 11.571501 32 H 7.363331 6.705792 5.453967 4.593743 3.651418 33 H 7.417262 7.261158 2.767650 4.940299 4.603869 34 H 3.020685 2.591157 4.493317 2.425174 2.778116 35 H 6.287207 2.660310 4.490245 6.026174 6.334291 36 H 3.732908 5.618052 2.995891 3.325779 4.055102 37 H 2.445763 6.606339 8.069459 5.293593 6.157235 38 H 4.432044 8.174295 9.334606 7.230853 8.160633 39 H 6.776564 9.925179 11.030099 9.501261 10.452807 40 H 7.123156 8.894585 8.797357 9.049820 9.978156 41 H 4.920529 6.859639 6.528981 6.602164 7.518879 42 H 5.269691 6.508432 2.254370 3.352143 3.524804 43 H 4.697682 6.961443 3.828021 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618408 6.149572 0.000000 10 N 15.665456 14.235331 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400101 12 C 1.323194 2.200122 1.340159 7.188086 14.596298 13 C 3.609606 2.432523 1.452939 4.917910 12.382548 14 C 4.478255 2.869541 2.437420 3.778570 11.382359 15 C 4.910338 3.726490 3.280991 3.577457 10.925787 16 C 5.525768 4.200927 4.192556 3.977523 11.034884 17 C 6.098523 5.142243 5.120004 4.764471 11.225834 18 C 6.359755 5.811023 5.489278 5.029884 11.069156 19 C 5.629097 5.334685 4.735778 4.991517 11.295045 20 C 4.744830 4.252472 3.528425 4.468572 11.369693 21 C 5.769967 4.327318 3.756562 2.409138 9.955586 22 C 7.077919 5.392147 5.045395 1.301677 8.877465 23 C 9.189876 7.256629 7.183224 2.307307 7.767044 24 C 9.292852 7.566015 7.256958 1.377057 6.865349 25 C 10.617955 8.979137 8.586944 2.459720 5.389567 26 C 11.798936 10.040420 9.745753 3.737199 4.831671 27 C 13.031113 11.342161 10.983385 4.876942 3.509229 28 C 13.200967 11.689025 11.194546 5.074826 2.595166 29 C 12.165522 10.800687 10.209813 4.230158 3.509775 30 C 10.840114 9.427252 8.869320 2.846663 4.832414 31 C 14.558292 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554298 16.146052 33 H 2.151143 3.228109 2.128609 7.335672 14.520024 34 H 5.849451 4.196177 4.458602 4.072990 11.134420 35 H 7.388207 6.890933 6.573331 5.481284 10.802804 36 H 6.017292 4.873334 4.030270 2.576585 9.736094 37 H 10.051683 8.035445 8.076279 3.350257 7.729689 38 H 11.845968 9.956112 9.789074 4.091134 5.632943 39 H 13.942450 12.180182 11.882165 5.839035 3.491988 40 H 12.478341 11.273563 10.588488 4.862998 3.493079 41 H 10.061591 8.801473 8.150126 2.481066 5.648277 42 H 3.934258 3.308037 2.069268 4.967152 12.172068 43 H 4.155994 2.792315 2.085212 5.150374 12.513599 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612586 1.517844 0.000000 15 C 4.644954 4.113911 2.695958 1.577709 0.000000 16 C 5.021615 5.027126 3.890894 2.589624 1.476314 17 C 5.725978 5.711801 4.984415 3.826513 2.448319 18 C 6.289902 5.844740 5.306063 4.376215 2.812313 19 C 5.789529 4.943433 4.520922 3.906190 2.442498 20 C 4.864306 3.896215 3.188051 2.689843 1.467196 21 C 5.469967 4.785517 2.599137 1.467057 1.586588 22 C 6.606099 6.171732 3.887826 2.619373 2.679694 23 C 8.505245 8.404513 6.089241 4.792489 4.887786 24 C 8.791395 8.375727 6.051002 4.834615 4.712703 25 C 10.188736 9.646699 7.336816 6.189786 5.937496 26 C 11.279645 10.865035 8.500525 7.333142 7.178848 27 C 12.569208 12.057787 9.711623 8.584610 8.344281 28 C 12.872221 12.166008 9.907454 8.852446 8.462417 29 C 11.937527 11.099087 8.936312 7.939748 7.447082 30 C 10.574415 9.795804 7.607513 6.570262 6.118038 31 C 14.267230 13.502445 11.269570 10.247529 9.816355 32 H 1.080243 3.137454 4.463134 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061977 4.424969 34 H 5.110603 5.455578 4.160107 2.758247 2.217530 35 H 7.341205 6.891646 6.352957 5.386905 3.813215 36 H 5.941799 4.880687 2.756761 2.175211 2.211893 37 H 9.280212 9.329021 7.030969 5.733314 5.866132 38 H 11.216715 10.978586 8.584619 7.387059 7.378414 39 H 13.423544 12.993917 10.616240 9.476015 9.294183 40 H 12.358481 11.378624 9.331439 8.420118 7.825698 41 H 9.895268 8.989971 6.913682 5.949704 5.388330 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639048 3.741737 4.075277 3.659979 2.644533 22 C 3.097978 4.146977 4.666219 4.600626 3.857442 23 C 4.748959 5.608758 6.341484 6.640821 6.123949 24 C 4.808863 5.543885 5.971889 6.149631 5.719500 25 C 6.040106 6.588648 6.824445 7.025614 6.758656 26 C 7.157950 7.707497 8.052547 8.349315 8.087568 27 C 8.343427 8.780431 8.991022 9.289920 9.131281 28 C 8.570291 8.887647 8.871286 9.091615 9.042226 29 C 7.671731 7.947154 7.782016 7.900392 7.883236 30 C 6.365330 6.746613 6.681977 6.777353 6.653768 31 C 9.925084 10.165367 10.063450 10.287645 10.313620 32 H 5.546278 6.172327 6.862275 6.520822 5.704336 33 H 5.512583 6.112405 6.000130 4.918074 3.920384 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395638 4.394366 3.716524 2.708997 37 H 5.579954 6.385138 7.204811 7.609473 7.135623 38 H 7.262249 7.902815 8.427216 8.776960 8.434036 39 H 9.229289 9.676628 9.958021 10.307166 10.139904 40 H 8.128642 8.299150 7.947041 7.990244 8.070936 41 H 5.772397 6.112985 5.893452 5.864567 5.762544 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295023 7.319067 9.048436 9.453516 10.878660 33 H 5.002705 6.455970 8.792331 8.602981 9.779282 34 H 2.953042 3.062198 4.298918 4.661947 5.985730 35 H 4.925171 5.327602 6.757447 6.302715 6.966278 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889756 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758861 4.154238 6.485831 6.219354 7.373303 43 H 3.083160 4.120398 6.095781 6.160565 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227522 13.597625 12.712120 11.339848 33 H 11.050662 12.175297 12.169561 11.034283 9.786158 34 H 6.959049 8.217536 8.618641 7.865094 6.540008 35 H 8.148038 8.965726 8.753395 7.673404 6.706336 36 H 6.255374 7.325716 7.328340 6.259452 4.971755 37 H 2.922494 4.252458 5.282277 5.303563 4.304206 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736378 9.784394 8.718164 7.449981 43 H 8.519376 9.748363 10.033708 9.152535 7.834447 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004953 5.503866 6.081062 0.000000 35 H 9.855086 7.875574 6.994300 4.191256 0.000000 36 H 8.646501 6.864665 4.863673 3.962578 5.180615 37 H 6.621879 9.745295 9.770687 5.004179 7.561252 38 H 4.582916 11.781658 11.257159 6.903983 8.592454 39 H 2.675719 14.045216 13.147574 9.022975 9.920048 40 H 2.676319 13.173736 11.220490 8.446076 7.760153 41 H 4.595836 10.704763 8.914382 6.102933 5.948022 42 H 11.093324 5.195741 2.573334 4.785474 6.273278 43 H 11.398802 4.810912 3.530617 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591576 2.279652 0.000000 39 H 8.314386 4.705795 2.453752 0.000000 40 H 6.591371 6.321153 4.956601 4.303257 0.000000 41 H 4.195530 4.776352 4.296313 4.955367 2.475280 42 H 2.491686 7.491130 8.824416 10.690401 8.998556 43 H 3.228097 6.971488 8.519759 10.598544 9.611436 41 42 43 41 H 0.000000 42 H 6.658486 0.000000 43 H 7.237115 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9203257627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861764021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000000 0.000007 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3227 3101. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001408 -0.000000198 -0.000000075 2 9 -0.000000285 -0.000001630 0.000000021 3 9 -0.000001160 0.000001134 -0.000000061 4 8 0.000001064 0.000000831 0.000000085 5 1 0.000001219 0.000000756 -0.000000227 6 7 -0.000000069 0.000001903 0.000000192 7 7 0.000000730 0.000001566 -0.000000273 8 7 0.000000294 0.000001845 0.000000072 9 7 0.000000169 -0.000000213 -0.000000035 10 7 -0.000000946 -0.000002038 0.000000007 11 6 0.000000713 0.000001414 -0.000000316 12 6 -0.000000133 0.000002226 -0.000000013 13 6 0.000000159 0.000001716 0.000000041 14 6 0.000000206 0.000000738 -0.000000007 15 6 -0.000000232 0.000000224 0.000000025 16 6 -0.000000036 -0.000000542 -0.000000066 17 6 -0.000000412 -0.000001012 0.000000095 18 6 -0.000001216 -0.000000708 0.000000140 19 6 -0.000001817 -0.000000187 0.000000197 20 6 -0.000000919 0.000000395 0.000000198 21 6 0.000000083 0.000000620 -0.000000053 22 6 0.000000321 0.000000148 -0.000000144 23 6 0.000001058 -0.000000713 -0.000000091 24 6 0.000000507 -0.000000603 0.000000004 25 6 0.000000189 -0.000000936 0.000000008 26 6 0.000000580 -0.000001177 -0.000000034 27 6 0.000000343 -0.000001657 -0.000000153 28 6 -0.000000393 -0.000001442 -0.000000017 29 6 -0.000000745 -0.000001099 -0.000000002 30 6 -0.000000512 -0.000000753 0.000000107 31 6 -0.000000673 -0.000001546 0.000000385 32 1 0.000001015 0.000001421 -0.000000128 33 1 -0.000000715 0.000002350 0.000000028 34 1 0.000000597 -0.000000613 -0.000000097 35 1 -0.000001616 -0.000001364 0.000000187 36 1 -0.000000400 0.000000884 0.000000065 37 1 0.000001632 -0.000001058 -0.000000114 38 1 0.000001191 -0.000001274 -0.000000125 39 1 0.000000667 -0.000001771 -0.000000028 40 1 -0.000001381 -0.000001010 0.000000202 41 1 -0.000000868 -0.000000545 0.000000122 42 1 -0.000000297 0.000001888 -0.000000008 43 1 0.000000678 0.000002033 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000114 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.82D-11 DEPred=-2.83D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.88595629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39866 0.60134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.633021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728633 5.240389 7.314393 2 9 0 -1.080656 8.017108 3.887049 3 9 0 3.943593 9.708289 4.068765 4 8 0 3.113793 5.632458 4.849638 5 1 0 3.281588 5.418363 3.910205 6 7 0 5.204540 7.488141 0.927158 7 7 0 4.348008 6.049866 2.433575 8 7 0 4.956678 7.084284 3.061649 9 7 0 2.067637 7.504428 8.474059 10 7 0 -0.542218 9.411718 15.372981 11 6 0 4.520770 6.341020 1.156778 12 6 0 5.456303 7.929034 2.149071 13 6 0 4.961084 7.153289 4.512943 14 6 0 3.563053 6.915944 5.054261 15 6 0 2.450667 8.030457 4.956273 16 6 0 1.092891 7.559630 4.618221 17 6 0 0.153858 8.435547 4.211393 18 6 0 0.396595 9.854060 4.352647 19 6 0 1.686363 10.264970 4.332934 20 6 0 2.694070 9.394443 4.473609 21 6 0 3.120411 7.537267 6.307372 22 6 0 2.339112 6.871204 7.369663 23 6 0 1.068061 5.464919 8.880160 24 6 0 1.346604 6.719940 9.346399 25 6 0 0.942618 7.281767 10.650058 26 6 0 0.409636 6.470474 11.659749 27 6 0 0.024017 7.013115 12.874830 28 6 0 0.173776 8.386759 13.098845 29 6 0 0.711776 9.207169 12.101256 30 6 0 1.091784 8.653225 10.888903 31 6 0 -0.222099 8.953565 14.356550 32 1 0 4.140564 5.702645 0.372657 33 1 0 5.982710 8.833402 2.414483 34 1 0 0.856266 6.508226 4.715132 35 1 0 -0.442592 10.492128 4.624907 36 1 0 3.766597 8.309358 6.712127 37 1 0 0.510233 4.672843 9.357712 38 1 0 0.301984 5.402385 11.507415 39 1 0 -0.386352 6.377720 13.651200 40 1 0 0.828423 10.270503 12.276944 41 1 0 1.508779 9.282371 10.111829 42 1 0 5.361586 8.118923 4.807341 43 1 0 5.603854 6.362652 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949981 5.304355 0.000000 4 O 2.854366 4.920013 4.232107 0.000000 5 H 3.745910 5.077714 4.343600 0.978022 0.000000 6 N 7.611248 6.967385 4.048302 4.816703 4.108564 7 N 5.598103 5.954244 4.027588 2.744973 1.927818 8 N 5.648544 6.164483 2.987646 2.949733 2.510233 9 N 2.566247 5.587060 5.270941 4.211311 5.162762 10 N 9.354015 11.582810 12.165350 11.763927 12.726493 11 C 6.850083 6.452877 4.489021 4.014830 3.157250 12 C 6.914108 6.764625 3.023122 4.249079 3.759581 13 C 4.685729 6.135189 2.785787 2.416356 2.488769 14 C 3.358687 4.913143 2.985499 1.375151 1.905476 15 C 3.723781 3.689669 2.414874 2.490283 2.933893 16 C 3.612809 2.338419 3.611805 2.802068 3.142723 17 C 4.724146 1.343247 4.000288 4.126243 4.356238 18 C 5.642006 2.402800 3.561324 5.045006 5.309835 19 C 5.842713 3.592783 2.339822 4.874906 5.119868 20 C 5.124284 4.060746 1.350446 3.803958 4.058549 21 C 2.868238 4.872081 3.225263 2.398610 3.203458 22 C 1.742210 5.013632 4.638894 2.912928 3.868702 23 C 1.714175 6.005148 7.030248 4.523074 5.440802 24 C 2.542454 6.113815 6.597575 4.952418 5.915275 25 C 3.988949 7.097369 7.629369 6.409298 7.373513 26 C 4.704784 8.063989 8.977491 7.375118 8.331296 27 C 6.080028 9.110900 10.008687 8.709572 9.670549 28 C 6.765878 9.304161 9.874223 9.180375 10.144012 29 C 6.299476 8.491304 8.672754 8.434110 9.383619 30 C 4.982986 7.358675 7.467279 7.048849 7.997612 31 C 8.196647 10.546304 11.124797 10.608455 11.571500 32 H 7.363341 6.705880 5.453916 4.593750 3.651425 33 H 7.417279 7.261262 2.767684 4.940314 4.603883 34 H 3.020694 2.591160 4.493304 2.425178 2.778110 35 H 6.287155 2.660316 4.490246 6.026173 6.334304 36 H 3.732907 5.618037 2.995947 3.325780 4.055102 37 H 2.445764 6.606299 8.069488 5.293593 6.157236 38 H 4.432043 8.174255 9.334647 7.230850 8.160631 39 H 6.776563 9.925134 11.030148 9.501259 10.452805 40 H 7.123156 8.894533 8.797418 9.049821 9.978157 41 H 4.920529 6.859588 6.529039 6.602166 7.518880 42 H 5.269689 6.508440 2.254392 3.352144 3.524808 43 H 4.697677 6.961463 3.828035 2.595569 2.698135 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172891 6.618405 6.149574 0.000000 10 N 15.665478 14.235329 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804741 15.400113 12 C 1.323194 2.200122 1.340159 7.188103 14.596315 13 C 3.609605 2.432525 1.452940 4.917904 12.382539 14 C 4.478266 2.869537 2.437423 3.778571 11.382360 15 C 4.910367 3.726480 3.280996 3.577462 10.925797 16 C 5.525823 4.200935 4.192579 3.977519 11.034885 17 C 6.098621 5.142277 5.120049 4.764436 11.225796 18 C 6.359865 5.811058 5.489325 5.029829 11.069093 19 C 5.629180 5.334700 4.735810 4.991480 11.295010 20 C 4.744868 4.252464 3.528436 4.468576 11.369704 21 C 5.769983 4.327315 3.756565 2.409138 9.955586 22 C 7.077935 5.392144 5.045397 1.301677 8.877465 23 C 9.189893 7.256629 7.183227 2.307308 7.767043 24 C 9.292870 7.566014 7.256960 1.377057 6.865348 25 C 10.617974 8.979135 8.586946 2.459720 5.389567 26 C 11.798953 10.040418 9.745752 3.737199 4.831670 27 C 13.031130 11.342158 10.983384 4.876942 3.509228 28 C 13.200987 11.689023 11.194547 5.074826 2.595166 29 C 12.165544 10.800685 10.209815 4.230159 3.509776 30 C 10.840136 9.427250 8.869323 2.846664 4.832415 31 C 14.558313 13.094834 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554307 16.146065 33 H 2.151142 3.228110 2.128609 7.335695 14.520048 34 H 5.849484 4.196171 4.458612 4.073005 11.134442 35 H 7.388328 6.890971 6.573377 5.481201 10.802700 36 H 6.017304 4.873331 4.030271 2.576583 9.736092 37 H 10.051700 8.035446 8.076282 3.350258 7.729686 38 H 11.845981 9.956109 9.789071 4.091133 5.632942 39 H 13.942466 12.180179 11.882163 5.839035 3.491986 40 H 12.478365 11.273561 10.588491 4.862999 3.493081 41 H 10.061615 8.801471 8.150131 2.481067 5.648278 42 H 3.934256 3.308036 2.069267 4.967145 12.172058 43 H 4.155987 2.792330 2.085213 5.150359 12.513577 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481021 2.536713 0.000000 14 C 4.054397 3.612600 1.517844 0.000000 15 C 4.644964 4.113942 2.695953 1.577703 0.000000 16 C 5.021649 5.027179 3.890902 2.589626 1.476317 17 C 5.726049 5.711887 4.984430 3.826517 2.448321 18 C 6.289980 5.844836 5.306074 4.376214 2.812312 19 C 5.789579 4.943511 4.520925 3.906182 2.442490 20 C 4.864319 3.896259 3.188052 2.689842 1.467197 21 C 5.469975 4.785534 2.599133 1.467058 1.586588 22 C 6.606108 6.171747 3.887822 2.619374 2.679695 23 C 8.505256 8.404528 6.089237 4.792490 4.887788 24 C 8.791406 8.375743 6.050996 4.834616 4.712708 25 C 10.188747 9.646715 7.336809 6.189787 5.937503 26 C 11.279654 10.865047 8.500516 7.333141 7.178854 27 C 12.569218 12.057800 9.711614 8.584609 8.344289 28 C 12.872232 12.166024 9.907445 8.852447 8.462426 29 C 11.937539 11.099106 8.936304 7.939750 7.447091 30 C 10.574427 9.795823 7.607507 6.570264 6.118047 31 C 14.267242 13.502462 11.269560 10.247530 9.816365 32 H 1.080243 3.137455 4.463137 4.870629 5.411470 33 H 3.151358 1.079550 2.875766 4.061996 4.425014 34 H 5.110619 5.455612 4.160110 2.758249 2.217532 35 H 7.341293 6.891747 6.352960 5.386894 3.813210 36 H 5.941804 4.880700 2.756756 2.175213 2.211895 37 H 9.280224 9.329036 7.030966 5.733316 5.866134 38 H 11.216723 10.978596 8.584609 7.387058 7.378418 39 H 13.423553 12.993928 10.616229 9.476014 9.294190 40 H 12.358494 11.378645 9.331432 8.420120 7.825708 41 H 9.895281 8.989994 6.913677 5.949707 5.388339 42 H 4.146628 2.666726 1.086057 2.177809 2.916069 43 H 3.904384 3.175892 1.092807 2.119535 3.567423 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412420 1.446048 0.000000 19 C 2.784324 2.389589 1.353785 0.000000 20 C 2.439513 2.727804 2.346117 1.339059 0.000000 21 C 2.639047 3.741721 4.075249 3.659954 2.644534 22 C 3.097972 4.146948 4.666175 4.600593 3.857443 23 C 4.748953 5.608723 6.341435 6.640787 6.123950 24 C 4.808858 5.543847 5.971833 6.149594 5.719503 25 C 6.040104 6.588608 6.824385 7.025576 6.758662 26 C 7.157948 7.707460 8.052489 8.349278 8.087574 27 C 8.343426 8.780394 8.990962 9.289884 9.131288 28 C 8.570291 8.887608 8.871223 9.091577 9.042234 29 C 7.671730 7.947113 7.781950 7.900353 7.883245 30 C 6.365328 6.746572 6.681911 6.777313 6.653775 31 C 9.925085 10.165329 10.063387 10.287609 10.313629 32 H 5.546307 6.172396 6.862352 6.520868 5.704343 33 H 5.512648 6.112503 6.000242 4.918175 3.920449 34 H 1.082050 2.112273 3.396660 3.866298 3.430176 35 H 3.310181 2.180888 1.088803 2.160855 3.326627 36 H 3.477821 4.395621 4.394333 3.716497 2.709002 37 H 5.579947 6.385103 7.204763 7.609439 7.135623 38 H 7.262247 7.902781 8.427163 8.776925 8.434040 39 H 9.229289 9.676592 9.957964 10.307130 10.139911 40 H 8.128642 8.299110 7.946974 7.990206 8.070946 41 H 5.772394 6.112943 5.893383 5.864526 5.762552 42 H 4.309331 5.251271 5.279070 4.282271 2.975563 43 H 4.676049 5.872344 6.293945 5.559260 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028330 2.508333 1.400622 27 C 7.279691 5.973832 4.409572 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137207 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295029 7.319075 9.048447 9.453526 10.878671 33 H 5.002729 6.455992 8.792351 8.603003 9.779305 34 H 2.953050 3.062209 4.298931 4.661963 5.985748 35 H 4.925128 5.327538 6.757372 6.302628 6.966181 36 H 1.085130 2.130341 4.480323 3.914333 4.953595 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288219 4.840280 2.737381 2.738096 2.162764 39 H 8.220325 6.865085 5.070636 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147707 42 H 2.758855 4.154233 6.485827 6.219348 7.373294 43 H 3.083151 4.120388 6.095773 6.160551 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912508 13.227533 13.597637 12.712132 11.339860 33 H 11.050680 12.175316 12.169584 11.034310 9.786185 34 H 6.959068 8.217556 8.618661 7.865113 6.540026 35 H 8.147945 8.965628 8.753292 7.673297 6.706230 36 H 6.255370 7.325712 7.328337 6.259449 4.971753 37 H 2.922494 4.252457 5.282276 5.303561 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613635 9.736367 9.784383 8.718154 7.449973 43 H 8.519356 9.748342 10.033686 9.152515 7.834429 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458345 4.167037 0.000000 34 H 10.004974 5.503877 6.081106 0.000000 35 H 9.854983 7.875665 6.994416 4.191258 0.000000 36 H 8.646497 6.864669 4.863694 3.962587 5.180564 37 H 6.621878 9.745308 9.770706 5.004191 7.561177 38 H 4.582916 11.781668 11.257172 6.904001 8.592368 39 H 2.675719 14.045227 13.147590 9.022996 9.919954 40 H 2.676319 13.173749 11.220520 8.446095 7.760044 41 H 4.595836 10.704775 8.914413 6.102950 5.947914 42 H 11.093312 5.195740 2.573333 4.785473 6.273266 43 H 11.398779 4.810921 3.530596 4.753727 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591572 2.279653 0.000000 39 H 8.314382 4.705795 2.453753 0.000000 40 H 6.591369 6.321152 4.956601 4.303257 0.000000 41 H 4.195530 4.776351 4.296313 4.955367 2.475281 42 H 2.491679 7.491127 8.824406 10.690390 8.998547 43 H 3.228084 6.971481 8.519739 10.598521 9.611417 41 42 43 41 H 0.000000 42 H 6.658478 0.000000 43 H 7.237100 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197488272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855994835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000009 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2890 950. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001053 -0.000000357 -0.000000247 2 9 -0.000000242 -0.000001704 0.000000067 3 9 -0.000001311 0.000001139 0.000000327 4 8 0.000001101 0.000000374 -0.000000481 5 1 0.000001160 0.000000780 0.000000058 6 7 0.000000336 0.000002121 -0.000000431 7 7 0.000001056 0.000001276 0.000000224 8 7 0.000000120 0.000001636 -0.000000287 9 7 -0.000000049 -0.000000054 0.000000066 10 7 -0.000000838 -0.000001889 0.000000210 11 6 0.000000421 0.000001905 0.000000324 12 6 -0.000000517 0.000001946 0.000000085 13 6 0.000000303 0.000001619 -0.000000251 14 6 0.000000601 0.000001125 -0.000000078 15 6 -0.000000406 0.000000302 -0.000000045 16 6 0.000000108 -0.000000358 0.000000139 17 6 -0.000000596 -0.000000900 0.000000004 18 6 -0.000001504 -0.000001163 0.000000128 19 6 -0.000001046 0.000000097 -0.000000010 20 6 -0.000001076 0.000000379 0.000000057 21 6 -0.000000030 0.000000438 0.000000142 22 6 0.000000542 -0.000000014 0.000000118 23 6 0.000001438 -0.000000721 -0.000000132 24 6 0.000000482 -0.000000505 -0.000000073 25 6 0.000000191 -0.000000760 -0.000000037 26 6 0.000000700 -0.000001265 -0.000000141 27 6 0.000000309 -0.000001439 0.000000143 28 6 -0.000000275 -0.000001495 0.000000005 29 6 -0.000000841 -0.000000974 0.000000180 30 6 -0.000000557 -0.000000974 -0.000000002 31 6 -0.000000941 -0.000001794 0.000000027 32 1 0.000001005 0.000001468 -0.000000104 33 1 -0.000000790 0.000002405 0.000000028 34 1 0.000000568 -0.000000605 0.000000007 35 1 -0.000001646 -0.000001286 0.000000150 36 1 -0.000000426 0.000000950 -0.000000056 37 1 0.000001681 -0.000001038 -0.000000179 38 1 0.000001249 -0.000001248 -0.000000087 39 1 0.000000734 -0.000001756 -0.000000066 40 1 -0.000001443 -0.000001057 0.000000152 41 1 -0.000000915 -0.000000531 0.000000100 42 1 -0.000000343 0.000001903 0.000000015 43 1 0.000000635 0.000002021 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000104 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.46D-11 DEPred=-1.63D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.33697866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69272 0.30728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06510 R21 2.98143 -0.00000 0.00000 0.00001 0.00001 2.98143 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00001 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73264 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00001 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53045 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.913508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728596 5.240406 7.314385 2 9 0 -1.080633 8.017036 3.886935 3 9 0 3.943593 9.708309 4.068835 4 8 0 3.113810 5.632463 4.849655 5 1 0 3.281620 5.418360 3.910227 6 7 0 5.204505 7.488167 0.927173 7 7 0 4.348044 6.049859 2.433601 8 7 0 4.956679 7.084302 3.061667 9 7 0 2.067630 7.504433 8.474068 10 7 0 -0.542146 9.411706 15.373024 11 6 0 4.520781 6.341021 1.156802 12 6 0 5.456258 7.929073 2.149083 13 6 0 4.961086 7.153310 4.512961 14 6 0 3.563056 6.915955 5.054276 15 6 0 2.450653 8.030456 4.956269 16 6 0 1.092895 7.559606 4.618190 17 6 0 0.153864 8.435501 4.211307 18 6 0 0.396577 9.854020 4.352535 19 6 0 1.686340 10.264956 4.332866 20 6 0 2.694050 9.394442 4.473603 21 6 0 3.120392 7.537279 6.307376 22 6 0 2.339095 6.871213 7.369667 23 6 0 1.068034 5.464931 8.880157 24 6 0 1.346592 6.719946 9.346406 25 6 0 0.942618 7.281768 10.650071 26 6 0 0.409566 6.470487 11.659734 27 6 0 0.023963 7.013123 12.874822 28 6 0 0.173810 8.386751 13.098872 29 6 0 0.711880 9.207150 12.101312 30 6 0 1.091870 8.653210 10.888952 31 6 0 -0.222048 8.953553 14.356585 32 1 0 4.140593 5.702630 0.372685 33 1 0 5.982629 8.833463 2.414491 34 1 0 0.856278 6.508202 4.715119 35 1 0 -0.442632 10.492081 4.624741 36 1 0 3.766562 8.309384 6.712130 37 1 0 0.510204 4.672855 9.357706 38 1 0 0.301842 5.402408 11.507372 39 1 0 -0.386462 6.377737 13.651169 40 1 0 0.828594 10.270473 12.277028 41 1 0 1.508918 9.282348 10.111900 42 1 0 5.361582 8.118946 4.807358 43 1 0 5.603860 6.362676 4.907886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229614 0.000000 3 F 5.949955 5.304370 0.000000 4 O 2.854368 4.919997 4.232108 0.000000 5 H 3.745910 5.077688 4.343620 0.978021 0.000000 6 N 7.611232 6.967270 4.048329 4.816691 4.108553 7 N 5.598105 5.954200 4.027634 2.744972 1.927817 8 N 5.648546 6.164430 2.987665 2.949729 2.510227 9 N 2.566247 5.587138 5.270900 4.211310 5.162762 10 N 9.354019 11.582975 12.165300 11.763927 12.726496 11 C 6.850071 6.452790 4.489066 4.014821 3.157242 12 C 6.914097 6.764526 3.023125 4.249067 3.759569 13 C 4.685742 6.135169 2.785778 2.416354 2.488765 14 C 3.358690 4.913137 2.985489 1.375152 1.905478 15 C 3.723769 3.689666 2.414871 2.490284 2.933898 16 C 3.612793 2.338418 3.611813 2.802063 3.142716 17 C 4.724141 1.343247 4.000298 4.126232 4.356220 18 C 5.642009 2.402799 3.561325 5.045000 5.309820 19 C 5.842717 3.592789 2.339821 4.874908 5.119867 20 C 5.124271 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225229 2.398608 3.203457 22 C 1.742211 5.013669 4.638860 2.912927 3.868702 23 C 1.714175 6.005187 7.030214 4.523075 5.440802 24 C 2.542454 6.113893 6.597536 4.952418 5.915276 25 C 3.988950 7.097477 7.629326 6.409298 7.373514 26 C 4.704785 8.064051 8.977449 7.375120 8.331298 27 C 6.080029 9.110987 10.008643 8.709573 9.670551 28 C 6.765881 9.304306 9.874176 9.180375 10.144015 29 C 6.299480 8.491493 8.672705 8.434108 9.383622 30 C 4.982989 7.358853 7.467232 7.048847 7.997615 31 C 8.196650 10.546460 11.124749 10.608455 11.571503 32 H 7.363327 6.705791 5.453971 4.593743 3.651418 33 H 7.417265 7.261151 2.767649 4.940298 4.603869 34 H 3.020667 2.591157 4.493315 2.425174 2.778109 35 H 6.287170 2.660310 4.490245 6.026173 6.334290 36 H 3.732914 5.618051 2.995888 3.325779 4.055102 37 H 2.445762 6.606334 8.069456 5.293593 6.157235 38 H 4.432044 8.174263 9.334611 7.230856 8.160633 39 H 6.776564 9.925192 11.030105 9.501262 10.452807 40 H 7.123159 8.894761 8.797367 9.049818 9.978160 41 H 4.920533 6.859809 6.528991 6.602163 7.518884 42 H 5.269702 6.508433 2.254370 3.352143 3.524806 43 H 4.697701 6.961443 3.828022 2.595563 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172875 6.618408 6.149569 0.000000 10 N 15.665459 14.235331 13.682959 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400107 12 C 1.323195 2.200122 1.340159 7.188084 14.596289 13 C 3.609606 2.432522 1.452940 4.917901 12.382524 14 C 4.478254 2.869541 2.437419 3.778569 11.382356 15 C 4.910335 3.726488 3.280989 3.577474 10.925817 16 C 5.525762 4.200924 4.192553 3.977555 11.034948 17 C 6.098520 5.142244 5.120004 4.764506 11.225922 18 C 6.359758 5.811027 5.489280 5.029912 11.069238 19 C 5.629102 5.334691 4.735781 4.991535 11.295099 20 C 4.744832 4.252474 3.528426 4.468586 11.369725 21 C 5.769968 4.327319 3.756563 2.409137 9.955582 22 C 7.077919 5.392147 5.045395 1.301677 8.877464 23 C 9.189876 7.256630 7.183226 2.307307 7.767048 24 C 9.292854 7.566016 7.256956 1.377057 6.865350 25 C 10.617958 8.979138 8.586940 2.459719 5.389568 26 C 11.798940 10.040422 9.745756 3.737203 4.831671 27 C 13.031116 11.342162 10.983385 4.876945 3.509230 28 C 13.200970 11.689026 11.194539 5.074825 2.595166 29 C 12.165524 10.800686 10.209798 4.230154 3.509775 30 C 10.840117 9.427251 8.869306 2.846657 4.832414 31 C 14.558295 13.094837 12.565369 6.476618 1.159962 32 H 2.151164 2.100233 3.131396 8.554302 16.146066 33 H 2.151143 3.228109 2.128609 7.335668 14.520008 34 H 5.849440 4.196169 4.458596 4.073026 11.134489 35 H 7.388211 6.890937 6.573334 5.481311 10.802902 36 H 6.017293 4.873335 4.030271 2.576576 9.736075 37 H 10.051683 8.035445 8.076281 3.350257 7.729696 38 H 11.845974 9.956117 9.789086 4.091142 5.632943 39 H 13.942455 12.180184 11.882168 5.839039 3.491990 40 H 12.478342 11.273560 10.588467 4.862991 3.493079 41 H 10.061593 8.801472 8.150107 2.481055 5.648276 42 H 3.934259 3.308037 2.069268 4.967143 12.172038 43 H 4.155995 2.792314 2.085212 5.150358 12.513555 11 12 13 14 15 11 C 0.000000 12 C 2.093239 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517843 0.000000 15 C 4.644952 4.113907 2.695957 1.577707 0.000000 16 C 5.021609 5.027119 3.890894 2.589624 1.476314 17 C 5.725977 5.711797 4.984415 3.826514 2.448319 18 C 6.289907 5.844740 5.306063 4.376214 2.812313 19 C 5.789535 4.943434 4.520922 3.906188 2.442497 20 C 4.864308 3.896214 3.188051 2.689842 1.467196 21 C 5.469968 4.785517 2.599138 1.467057 1.586589 22 C 6.606099 6.171731 3.887826 2.619374 2.679698 23 C 8.505246 8.404514 6.089243 4.792491 4.887786 24 C 8.791398 8.375726 6.050997 4.834616 4.712716 25 C 10.188740 9.646696 7.336805 6.189785 5.937515 26 C 11.279647 10.865038 8.500527 7.333146 7.178857 27 C 12.569212 12.057788 9.711620 8.584612 8.344296 28 C 12.872227 12.166002 9.907435 8.852444 8.462444 29 C 11.937535 11.099075 8.936280 7.939742 7.447119 30 C 10.574422 9.795793 7.607483 6.570256 6.118075 31 C 14.267237 13.502438 11.269548 10.247526 9.816384 32 H 1.080243 3.137454 4.463134 4.870626 5.411462 33 H 3.151357 1.079550 2.875767 4.061974 4.424965 34 H 5.110593 5.455569 4.160106 2.758249 2.217530 35 H 7.341211 6.891647 6.352957 5.386902 3.813214 36 H 5.941799 4.880687 2.756763 2.175211 2.211893 37 H 9.280212 9.329021 7.030972 5.733316 5.866129 38 H 11.216717 10.978598 8.584638 7.387069 7.378413 39 H 13.423546 12.993921 10.616244 9.476019 9.294191 40 H 12.358489 11.378606 9.331395 8.420108 7.825743 41 H 9.895277 8.989955 6.913638 5.949694 5.388379 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092806 2.119534 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339060 0.000000 21 C 2.639051 3.741737 4.075274 3.659975 2.644531 22 C 3.097987 4.146983 4.666219 4.600624 3.857442 23 C 4.748962 5.608756 6.341475 6.640812 6.123945 24 C 4.808889 5.543912 5.971908 6.149642 5.719508 25 C 6.040146 6.588696 6.824486 7.025639 6.758673 26 C 7.157965 7.707511 8.052554 8.349320 8.087575 27 C 8.343454 8.780462 8.991046 9.289936 9.131294 28 C 8.570348 8.887721 8.871354 9.091659 9.042252 29 C 7.671811 7.947263 7.782121 7.900460 7.883275 30 C 6.365408 6.746717 6.682075 6.777417 6.653804 31 C 9.925145 10.165449 10.063527 10.287695 10.313649 32 H 5.546272 6.172327 6.862281 6.520829 5.704339 33 H 5.512577 6.112399 6.000127 4.918073 3.920381 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395635 4.394359 3.716515 2.708992 37 H 5.579953 6.385131 7.204798 7.609461 7.135617 38 H 7.262238 7.902791 8.427189 8.776943 8.434032 39 H 9.229302 9.676639 9.958026 10.307170 10.139910 40 H 8.128742 8.299291 7.947179 7.990335 8.070985 41 H 5.772501 6.113126 5.893589 5.864659 5.762595 42 H 4.309331 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872332 6.293940 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889215 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270207 2.794402 29 C 6.493003 5.522037 4.950444 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727395 6.620126 5.705395 4.229605 32 H 6.295023 7.319067 9.048436 9.453520 10.878667 33 H 5.002704 6.455969 8.792331 8.602978 9.779276 34 H 2.953048 3.062213 4.298929 4.661980 5.985776 35 H 4.925165 5.327599 6.757434 6.302733 6.966321 36 H 1.085130 2.130341 4.480324 3.914329 4.953588 37 H 4.931786 3.482804 1.080098 2.211393 2.943403 38 H 6.288231 4.840289 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954093 6.157822 5.889762 4.632829 3.404753 41 H 4.485143 3.744677 4.035374 2.679223 2.147707 42 H 2.758863 4.154237 6.485833 6.219348 7.373290 43 H 3.083160 4.120396 6.095785 6.160554 7.452824 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227527 13.597637 12.712137 11.339863 33 H 11.050666 12.175297 12.169550 11.034262 9.786138 34 H 6.959070 8.217569 8.618702 7.865177 6.540089 35 H 8.148042 8.965751 8.753475 7.673530 6.706450 36 H 6.255378 7.325715 7.328324 6.259421 4.971723 37 H 2.922489 4.252457 5.282284 5.303573 4.304216 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613648 9.736374 9.784370 8.718124 7.449943 43 H 8.519376 9.748353 10.033672 9.152479 7.834395 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005019 5.503854 6.081053 0.000000 35 H 9.855177 7.875581 6.994298 4.191256 0.000000 36 H 8.646483 6.864666 4.863673 3.962583 5.180606 37 H 6.621886 9.745294 9.770687 5.004186 7.561233 38 H 4.582915 11.781655 11.257174 6.903975 8.592416 39 H 2.675720 14.045217 13.147579 9.022993 9.920050 40 H 2.676320 13.173758 11.220459 8.446177 7.760323 41 H 4.595836 10.704784 8.914353 6.103037 5.948186 42 H 11.093297 5.195741 2.573334 4.785475 6.273278 43 H 11.398762 4.810911 3.530619 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591596 2.279634 0.000000 39 H 8.314393 4.705790 2.453751 0.000000 40 H 6.591328 6.321166 4.956600 4.303257 0.000000 41 H 4.195479 4.776366 4.296313 4.955367 2.475280 42 H 2.491689 7.491133 8.824440 10.690407 8.998500 43 H 3.228100 6.971493 8.519784 10.598546 9.611362 41 42 43 41 H 0.000000 42 H 6.658429 0.000000 43 H 7.237043 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259050 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193062960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8851569623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000020 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2153 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2651 2491. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 -0.000000181 -0.000000032 2 9 -0.000000278 -0.000001611 -0.000000004 3 9 -0.000001144 0.000001124 -0.000000061 4 8 0.000001135 0.000001058 0.000000252 5 1 0.000001275 0.000000795 -0.000000267 6 7 -0.000000369 0.000001986 0.000000456 7 7 0.000000780 0.000001542 -0.000000452 8 7 0.000000225 0.000001980 0.000000084 9 7 0.000000162 -0.000000263 -0.000000144 10 7 -0.000001070 -0.000002017 -0.000000020 11 6 0.000000693 0.000001216 -0.000000412 12 6 0.000000212 0.000002226 0.000000023 13 6 0.000000120 0.000001810 0.000000091 14 6 -0.000000140 0.000000161 -0.000000118 15 6 0.000000040 0.000000631 0.000000154 16 6 -0.000000150 -0.000000618 -0.000000045 17 6 -0.000000401 -0.000001140 0.000000167 18 6 -0.000000961 -0.000000547 0.000000089 19 6 -0.000002017 -0.000000391 0.000000211 20 6 -0.000001013 0.000000466 0.000000156 21 6 0.000000161 0.000000691 -0.000000280 22 6 0.000000246 0.000000192 -0.000000070 23 6 0.000001056 -0.000000713 -0.000000068 24 6 0.000000474 -0.000000626 -0.000000009 25 6 0.000000205 -0.000000963 0.000000038 26 6 0.000000685 -0.000001161 0.000000020 27 6 0.000000427 -0.000001474 -0.000000125 28 6 -0.000000527 -0.000001435 0.000000053 29 6 -0.000000892 -0.000001209 0.000000028 30 6 -0.000000602 -0.000000709 0.000000110 31 6 -0.000000429 -0.000001640 0.000000246 32 1 0.000000974 0.000001408 -0.000000163 33 1 -0.000000675 0.000002368 0.000000032 34 1 0.000000588 -0.000000603 -0.000000090 35 1 -0.000001650 -0.000001353 0.000000179 36 1 -0.000000349 0.000000819 0.000000130 37 1 0.000001581 -0.000001061 -0.000000079 38 1 0.000001307 -0.000001347 -0.000000116 39 1 0.000000742 -0.000001787 -0.000000006 40 1 -0.000001490 -0.000000985 0.000000155 41 1 -0.000000922 -0.000000531 0.000000061 42 1 -0.000000304 0.000001887 -0.000000035 43 1 0.000000746 0.000002002 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000101 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.62D-10 DEPred=-4.91D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.34722338D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47434 0.33852 0.18714 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.335435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728613 5.240397 7.314390 2 9 0 -1.080639 8.017070 3.886977 3 9 0 3.943598 9.708300 4.068812 4 8 0 3.113800 5.632461 4.849647 5 1 0 3.281605 5.418361 3.910217 6 7 0 5.204514 7.488158 0.927167 7 7 0 4.348027 6.049860 2.433589 8 7 0 4.956677 7.084293 3.061660 9 7 0 2.067632 7.504430 8.474065 10 7 0 -0.542179 9.411711 15.373006 11 6 0 4.520772 6.341021 1.156791 12 6 0 5.456273 7.929057 2.149079 13 6 0 4.961085 7.153298 4.512953 14 6 0 3.563055 6.915949 5.054270 15 6 0 2.450660 8.030458 4.956273 16 6 0 1.092895 7.559619 4.618204 17 6 0 0.153865 8.435524 4.211340 18 6 0 0.396590 9.854040 4.352576 19 6 0 1.686354 10.264964 4.332892 20 6 0 2.694062 9.394443 4.473608 21 6 0 3.120401 7.537273 6.307375 22 6 0 2.339103 6.871208 7.369666 23 6 0 1.068046 5.464925 8.880159 24 6 0 1.346597 6.719943 9.346404 25 6 0 0.942618 7.281767 10.650066 26 6 0 0.409602 6.470480 11.659744 27 6 0 0.023992 7.013118 12.874828 28 6 0 0.173795 8.386754 13.098861 29 6 0 0.711828 9.207159 12.101286 30 6 0 1.091826 8.653217 10.888929 31 6 0 -0.222071 8.953558 14.356571 32 1 0 4.140576 5.702638 0.372672 33 1 0 5.982660 8.833438 2.414489 34 1 0 0.856273 6.508216 4.715127 35 1 0 -0.442611 10.492106 4.624801 36 1 0 3.766580 8.309370 6.712131 37 1 0 0.510217 4.672849 9.357710 38 1 0 0.301915 5.402396 11.507396 39 1 0 -0.386403 6.377727 13.651187 40 1 0 0.828508 10.270487 12.276988 41 1 0 1.508847 9.282359 10.111865 42 1 0 5.361586 8.118932 4.807352 43 1 0 5.603856 6.362661 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949966 5.304364 0.000000 4 O 2.854367 4.920001 4.232107 0.000000 5 H 3.745910 5.077696 4.343612 0.978021 0.000000 6 N 7.611237 6.967307 4.048317 4.816695 4.108556 7 N 5.598105 5.954214 4.027617 2.744973 1.927817 8 N 5.648545 6.164447 2.987657 2.949731 2.510229 9 N 2.566247 5.587108 5.270915 4.211311 5.162762 10 N 9.354017 11.582910 12.165318 11.763927 12.726495 11 C 6.850077 6.452818 4.489049 4.014825 3.157245 12 C 6.914100 6.764559 3.023122 4.249071 3.759573 13 C 4.685735 6.135175 2.785781 2.416355 2.488766 14 C 3.358688 4.913138 2.985493 1.375151 1.905477 15 C 3.723776 3.689667 2.414872 2.490284 2.933898 16 C 3.612803 2.338419 3.611810 2.802064 3.142719 17 C 4.724149 1.343247 4.000294 4.126235 4.356226 18 C 5.642014 2.402799 3.561324 5.045001 5.309825 19 C 5.842720 3.592787 2.339821 4.874907 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225241 2.398608 3.203458 22 C 1.742210 5.013657 4.638872 2.912927 3.868703 23 C 1.714175 6.005178 7.030227 4.523075 5.440802 24 C 2.542454 6.113865 6.597550 4.952418 5.915276 25 C 3.988950 7.097437 7.629342 6.409298 7.373514 26 C 4.704784 8.064035 8.977464 7.375119 8.331297 27 C 6.080028 9.110960 10.008659 8.709573 9.670550 28 C 6.765880 9.304250 9.874193 9.180375 10.144014 29 C 6.299478 8.491414 8.672723 8.434109 9.383621 30 C 4.982987 7.358778 7.467248 7.048848 7.997614 31 C 8.196648 10.546399 11.124766 10.608455 11.571502 32 H 7.363333 6.705820 5.453951 4.593746 3.651421 33 H 7.417269 7.261189 2.767660 4.940304 4.603874 34 H 3.020680 2.591158 4.493311 2.425175 2.778111 35 H 6.287173 2.660313 4.490245 6.026173 6.334295 36 H 3.732910 5.618048 2.995910 3.325779 4.055102 37 H 2.445763 6.606327 8.069469 5.293593 6.157236 38 H 4.432043 8.174274 9.334624 7.230853 8.160632 39 H 6.776564 9.925181 11.030120 9.501261 10.452806 40 H 7.123157 8.894662 8.797385 9.049819 9.978159 41 H 4.920531 6.859710 6.529007 6.602164 7.518882 42 H 5.269695 6.508434 2.254378 3.352144 3.524806 43 H 4.697689 6.961449 3.828027 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618408 6.149571 0.000000 10 N 15.665465 14.235331 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400109 12 C 1.323194 2.200122 1.340159 7.188090 14.596299 13 C 3.609606 2.432523 1.452940 4.917903 12.382531 14 C 4.478258 2.869540 2.437421 3.778570 11.382358 15 C 4.910346 3.726487 3.280992 3.577467 10.925807 16 C 5.525783 4.200929 4.192562 3.977539 11.034920 17 C 6.098554 5.142255 5.120019 4.764479 11.225872 18 C 6.359793 5.811037 5.489295 5.029882 11.069183 19 C 5.629126 5.334693 4.735790 4.991515 11.295065 20 C 4.744843 4.252471 3.528430 4.468581 11.369715 21 C 5.769973 4.327318 3.756564 2.409137 9.955584 22 C 7.077924 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183226 2.307307 7.767046 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586943 2.459720 5.389567 26 C 11.798943 10.040421 9.745753 3.737201 4.831670 27 C 13.031120 11.342161 10.983384 4.876943 3.509229 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165530 10.800687 10.209806 4.230156 3.509776 30 C 10.840123 9.427252 8.869314 2.846661 4.832415 31 C 14.558300 13.094837 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146065 33 H 2.151142 3.228109 2.128609 7.335677 14.520023 34 H 5.849456 4.196171 4.458603 4.073014 11.134466 35 H 7.388248 6.890948 6.573348 5.481273 10.802827 36 H 6.017296 4.873334 4.030270 2.576580 9.736083 37 H 10.051689 8.035446 8.076281 3.350257 7.729691 38 H 11.845975 9.956114 9.789078 4.091137 5.632943 39 H 13.942457 12.180182 11.882165 5.839037 3.491988 40 H 12.478350 11.273562 10.588479 4.862995 3.493080 41 H 10.061600 8.801473 8.150118 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172048 43 H 4.155992 2.792320 2.085212 5.150360 12.513567 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517843 0.000000 15 C 4.644957 4.113920 2.695956 1.577706 0.000000 16 C 5.021624 5.027140 3.890896 2.589625 1.476315 17 C 5.726001 5.711827 4.984420 3.826515 2.448320 18 C 6.289930 5.844772 5.306067 4.376215 2.812313 19 C 5.789548 4.943460 4.520923 3.906186 2.442495 20 C 4.864312 3.896229 3.188051 2.689842 1.467197 21 C 5.469970 4.785523 2.599136 1.467058 1.586588 22 C 6.606103 6.171736 3.887824 2.619373 2.679696 23 C 8.505250 8.404519 6.089240 4.792490 4.887787 24 C 8.791401 8.375732 6.050997 4.834616 4.712712 25 C 10.188742 9.646702 7.336808 6.189786 5.937509 26 C 11.279650 10.865040 8.500521 7.333143 7.178856 27 C 12.569214 12.057791 9.711616 8.584610 8.344292 28 C 12.872229 12.166010 9.907440 8.852445 8.462434 29 C 11.937536 11.099087 8.936292 7.939746 7.447104 30 C 10.574423 9.795805 7.607495 6.570259 6.118060 31 C 14.267238 13.502446 11.269554 10.247528 9.816374 32 H 1.080243 3.137455 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110603 5.455585 4.160107 2.758248 2.217531 35 H 7.341237 6.891680 6.352958 5.386900 3.813213 36 H 5.941801 4.880691 2.756760 2.175212 2.211894 37 H 9.280217 9.329026 7.030969 5.733316 5.866132 38 H 11.216719 10.978594 8.584623 7.387063 7.378416 39 H 13.423549 12.993922 10.616236 9.476016 9.294191 40 H 12.358491 11.378622 9.331414 8.420114 7.825725 41 H 9.895278 8.989971 6.913658 5.949701 5.388358 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075267 3.659969 2.644532 22 C 3.097981 4.146971 4.666206 4.600614 3.857443 23 C 4.748960 5.608748 6.341466 6.640807 6.123948 24 C 4.808876 5.543889 5.971883 6.149626 5.719507 25 C 6.040128 6.588663 6.824450 7.025617 6.758669 26 C 7.157960 7.707497 8.052537 8.349309 8.087575 27 C 8.343444 8.780440 8.991020 9.289920 9.131292 28 C 8.570323 8.887677 8.871305 9.091629 9.042244 29 C 7.671773 7.947200 7.782052 7.900417 7.883261 30 C 6.365370 6.746655 6.682008 6.777374 6.653790 31 C 9.925119 10.165402 10.063474 10.287663 10.313640 32 H 5.546286 6.172350 6.862303 6.520841 5.704340 33 H 5.512602 6.112435 6.000166 4.918107 3.920405 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394353 3.716512 2.708997 37 H 5.579953 6.385126 7.204791 7.609457 7.135621 38 H 7.262246 7.902797 8.427191 8.776943 8.434037 39 H 9.229300 9.676628 9.958012 10.307160 10.139912 40 H 8.128694 8.299211 7.947092 7.990280 8.070966 41 H 5.772449 6.113044 5.893500 5.864601 5.762573 42 H 4.309331 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319070 9.048441 9.453522 10.878668 33 H 5.002713 6.455977 8.792338 8.602987 9.779286 34 H 2.953048 3.062209 4.298930 4.661971 5.985762 35 H 4.925155 5.327581 6.757419 6.302699 6.966273 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035370 2.679222 2.147707 42 H 2.758860 4.154235 6.485830 6.219348 7.373292 43 H 3.083157 4.120393 6.095779 6.160554 7.452827 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597636 12.712134 11.339861 33 H 11.050669 12.175302 12.169562 11.034282 9.786157 34 H 6.959069 8.217563 8.618682 7.865144 6.540057 35 H 8.148016 8.965714 8.753408 7.673437 6.706363 36 H 6.255373 7.325713 7.328330 6.259435 4.971738 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736370 9.784377 8.718139 7.449959 43 H 8.519366 9.748348 10.033680 9.152499 7.834414 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004997 5.503864 6.081072 0.000000 35 H 9.855106 7.875608 6.994338 4.191257 0.000000 36 H 8.646490 6.864667 4.863680 3.962584 5.180596 37 H 6.621882 9.745300 9.770693 5.004189 7.561221 38 H 4.582915 11.781661 11.257170 6.903989 8.592414 39 H 2.675719 14.045222 13.147581 9.022995 9.920026 40 H 2.676320 13.173753 11.220485 8.446135 7.760208 41 H 4.595836 10.704779 8.914378 6.102992 5.948071 42 H 11.093304 5.195741 2.573333 4.785474 6.273274 43 H 11.398771 4.810915 3.530611 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279644 0.000000 39 H 8.314387 4.705793 2.453752 0.000000 40 H 6.591349 6.321159 4.956601 4.303257 0.000000 41 H 4.195505 4.776358 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824422 10.690398 8.998524 43 H 3.228093 6.971487 8.519761 10.598533 9.611391 41 42 43 41 H 0.000000 42 H 6.658455 0.000000 43 H 7.237074 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194825649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853332270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000012 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2422 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2422 2006. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001255 -0.000000272 -0.000000142 2 9 -0.000000234 -0.000001644 0.000000061 3 9 -0.000001093 0.000001190 0.000000080 4 8 0.000001087 0.000000660 -0.000000107 5 1 0.000001207 0.000000788 -0.000000136 6 7 0.000000016 0.000002009 -0.000000023 7 7 0.000000808 0.000001392 -0.000000110 8 7 0.000000228 0.000001770 -0.000000010 9 7 0.000000075 -0.000000127 -0.000000008 10 7 -0.000000941 -0.000001944 0.000000131 11 6 0.000000637 0.000001663 -0.000000051 12 6 -0.000000223 0.000002074 -0.000000079 13 6 0.000000262 0.000001702 -0.000000055 14 6 0.000000286 0.000000726 -0.000000086 15 6 -0.000000241 0.000000312 0.000000014 16 6 0.000000009 -0.000000486 0.000000052 17 6 -0.000000552 -0.000000958 0.000000043 18 6 -0.000001318 -0.000000919 0.000000172 19 6 -0.000001524 -0.000000023 0.000000106 20 6 -0.000001107 0.000000351 0.000000106 21 6 0.000000042 0.000000542 0.000000020 22 6 0.000000419 0.000000078 -0.000000004 23 6 0.000001255 -0.000000738 -0.000000119 24 6 0.000000479 -0.000000566 -0.000000048 25 6 0.000000198 -0.000000871 0.000000003 26 6 0.000000689 -0.000001234 -0.000000051 27 6 0.000000367 -0.000001436 0.000000007 28 6 -0.000000399 -0.000001426 0.000000073 29 6 -0.000000875 -0.000001098 0.000000163 30 6 -0.000000577 -0.000000828 0.000000043 31 6 -0.000000691 -0.000001754 0.000000027 32 1 0.000001007 0.000001453 -0.000000107 33 1 -0.000000748 0.000002382 0.000000040 34 1 0.000000587 -0.000000609 -0.000000036 35 1 -0.000001628 -0.000001332 0.000000149 36 1 -0.000000389 0.000000922 0.000000029 37 1 0.000001639 -0.000001043 -0.000000137 38 1 0.000001239 -0.000001282 -0.000000114 39 1 0.000000709 -0.000001772 -0.000000054 40 1 -0.000001429 -0.000001035 0.000000157 41 1 -0.000000892 -0.000000531 0.000000088 42 1 -0.000000325 0.000001901 0.000000002 43 1 0.000000683 0.000002013 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000880 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 0.000000027 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities 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= -4.14D-11 DEPred=-4.34D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.25514971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 -0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A25 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0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.010090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728606 5.240402 7.314388 2 9 0 -1.080637 8.017047 3.886958 3 9 0 3.943593 9.708305 4.068822 4 8 0 3.113808 5.632461 4.849653 5 1 0 3.281614 5.418360 3.910223 6 7 0 5.204508 7.488166 0.927169 7 7 0 4.348034 6.049862 2.433594 8 7 0 4.956678 7.084300 3.061663 9 7 0 2.067634 7.504431 8.474067 10 7 0 -0.542165 9.411710 15.373013 11 6 0 4.520775 6.341025 1.156796 12 6 0 5.456266 7.929067 2.149081 13 6 0 4.961087 7.153306 4.512957 14 6 0 3.563057 6.915951 5.054273 15 6 0 2.450656 8.030456 4.956271 16 6 0 1.092895 7.559609 4.618198 17 6 0 0.153863 8.435507 4.211325 18 6 0 0.396581 9.854025 4.352556 19 6 0 1.686343 10.264957 4.332880 20 6 0 2.694054 9.394441 4.473604 21 6 0 3.120397 7.537276 6.307376 22 6 0 2.339101 6.871210 7.369667 23 6 0 1.068041 5.464928 8.880158 24 6 0 1.346596 6.719945 9.346405 25 6 0 0.942620 7.281768 10.650069 26 6 0 0.409576 6.470485 11.659736 27 6 0 0.023970 7.013123 12.874822 28 6 0 0.173802 8.386754 13.098866 29 6 0 0.711863 9.207154 12.101301 30 6 0 1.091858 8.653212 10.888943 31 6 0 -0.222061 8.953557 14.356577 32 1 0 4.140582 5.702638 0.372678 33 1 0 5.982645 8.833452 2.414490 34 1 0 0.856277 6.508205 4.715124 35 1 0 -0.442625 10.492088 4.624772 36 1 0 3.766571 8.309378 6.712130 37 1 0 0.510210 4.672852 9.357708 38 1 0 0.301864 5.402405 11.507378 39 1 0 -0.386448 6.377736 13.651172 40 1 0 0.828567 10.270478 12.277013 41 1 0 1.508899 9.282351 10.111888 42 1 0 5.361584 8.118941 4.807355 43 1 0 5.603860 6.362671 4.907881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229615 0.000000 3 F 5.949960 5.304367 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745910 5.077691 4.343616 0.978021 0.000000 6 N 7.611235 6.967288 4.048321 4.816694 4.108556 7 N 5.598105 5.954204 4.027623 2.744973 1.927818 8 N 5.648546 6.164438 2.987660 2.949731 2.510229 9 N 2.566247 5.587124 5.270908 4.211310 5.162762 10 N 9.354018 11.582939 12.165308 11.763927 12.726495 11 C 6.850075 6.452802 4.489055 4.014824 3.157245 12 C 6.914099 6.764544 3.023123 4.249070 3.759573 13 C 4.685739 6.135173 2.785780 2.416355 2.488766 14 C 3.358689 4.913138 2.985492 1.375151 1.905477 15 C 3.723771 3.689666 2.414871 2.490284 2.933897 16 C 3.612795 2.338419 3.611812 2.802063 3.142716 17 C 4.724141 1.343247 4.000296 4.126233 4.356222 18 C 5.642008 2.402799 3.561325 5.045000 5.309821 19 C 5.842716 3.592788 2.339821 4.874908 5.119866 20 C 5.124274 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872093 3.225235 2.398608 3.203457 22 C 1.742210 5.013662 4.638866 2.912927 3.868702 23 C 1.714175 6.005178 7.030221 4.523075 5.440802 24 C 2.542454 6.113877 6.597543 4.952418 5.915276 25 C 3.988950 7.097455 7.629334 6.409298 7.373514 26 C 4.704784 8.064035 8.977457 7.375120 8.331298 27 C 6.080029 9.110966 10.008651 8.709573 9.670550 28 C 6.765880 9.304276 9.874184 9.180375 10.144014 29 C 6.299479 8.491457 8.672714 8.434108 9.383621 30 C 4.982988 7.358820 7.467240 7.048848 7.997615 31 C 8.196649 10.546427 11.124757 10.608455 11.571502 32 H 7.363330 6.705802 5.453957 4.593745 3.651420 33 H 7.417268 7.261173 2.767655 4.940302 4.603873 34 H 3.020671 2.591158 4.493313 2.425174 2.778109 35 H 6.287168 2.660311 4.490245 6.026173 6.334292 36 H 3.732912 5.618049 2.995900 3.325779 4.055102 37 H 2.445763 6.606325 8.069462 5.293593 6.157235 38 H 4.432043 8.174256 9.334618 7.230856 8.160633 39 H 6.776564 9.925175 11.030113 9.501262 10.452807 40 H 7.123158 8.894719 8.797376 9.049818 9.978159 41 H 4.920532 6.859770 6.528999 6.602163 7.518883 42 H 5.269699 6.508434 2.254375 3.352143 3.524806 43 H 4.697697 6.961446 3.828025 2.595564 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149569 0.000000 10 N 15.665461 14.235330 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188087 14.596293 13 C 3.609606 2.432523 1.452940 4.917902 12.382528 14 C 4.478256 2.869540 2.437420 3.778570 11.382357 15 C 4.910340 3.726485 3.280990 3.577471 10.925811 16 C 5.525772 4.200924 4.192557 3.977548 11.034933 17 C 6.098536 5.142247 5.120011 4.764493 11.225894 18 C 6.359774 5.811029 5.489287 5.029897 11.069207 19 C 5.629113 5.334689 4.735785 4.991525 11.295080 20 C 4.744835 4.252470 3.528427 4.468584 11.369719 21 C 5.769970 4.327318 3.756563 2.409137 9.955583 22 C 7.077921 5.392146 5.045395 1.301677 8.877465 23 C 9.189879 7.256631 7.183227 2.307307 7.767047 24 C 9.292856 7.566016 7.256957 1.377057 6.865349 25 C 10.617960 8.979137 8.586941 2.459719 5.389567 26 C 11.798942 10.040422 9.745756 3.737203 4.831671 27 C 13.031118 11.342162 10.983385 4.876944 3.509229 28 C 13.200972 11.689025 11.194540 5.074826 2.595166 29 C 12.165525 10.800685 10.209800 4.230155 3.509776 30 C 10.840118 9.427250 8.869309 2.846658 4.832414 31 C 14.558297 13.094836 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146064 33 H 2.151142 3.228109 2.128609 7.335673 14.520015 34 H 5.849448 4.196168 4.458599 4.073021 11.134477 35 H 7.388228 6.890939 6.573340 5.481293 10.802861 36 H 6.017294 4.873334 4.030270 2.576577 9.736079 37 H 10.051686 8.035446 8.076282 3.350257 7.729694 38 H 11.845976 9.956117 9.789084 4.091141 5.632942 39 H 13.942456 12.180184 11.882168 5.839039 3.491988 40 H 12.478344 11.273559 10.588470 4.862993 3.493080 41 H 10.061595 8.801470 8.150109 2.481057 5.648277 42 H 3.934258 3.308037 2.069268 4.967143 12.172043 43 H 4.155994 2.792318 2.085213 5.150359 12.513563 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054392 3.612588 1.517844 0.000000 15 C 4.644952 4.113914 2.695956 1.577707 0.000000 16 C 5.021615 5.027131 3.890895 2.589624 1.476315 17 C 5.725987 5.711813 4.984418 3.826514 2.448320 18 C 6.289916 5.844757 5.306065 4.376215 2.812313 19 C 5.789539 4.943447 4.520923 3.906187 2.442496 20 C 4.864307 3.896222 3.188052 2.689842 1.467196 21 C 5.469968 4.785520 2.599137 1.467057 1.586589 22 C 6.606101 6.171734 3.887825 2.619373 2.679697 23 C 8.505248 8.404517 6.089243 4.792491 4.887785 24 C 8.791399 8.375729 6.050997 4.834616 4.712713 25 C 10.188741 9.646699 7.336807 6.189785 5.937512 26 C 11.279649 10.865040 8.500526 7.333145 7.178855 27 C 12.569213 12.057791 9.711620 8.584612 8.344293 28 C 12.872227 12.166006 9.907438 8.852445 8.462439 29 C 11.937534 11.099079 8.936284 7.939743 7.447112 30 C 10.574421 9.795797 7.607487 6.570257 6.118068 31 C 14.267237 13.502442 11.269551 10.247527 9.816378 32 H 1.080243 3.137454 4.463135 4.870627 5.411461 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110597 5.455577 4.160107 2.758248 2.217531 35 H 7.341221 6.891664 6.352958 5.386902 3.813214 36 H 5.941799 4.880689 2.756762 2.175211 2.211893 37 H 9.280215 9.329025 7.030972 5.733316 5.866129 38 H 11.216719 10.978598 8.584635 7.387068 7.378412 39 H 13.423548 12.993923 10.616243 9.476019 9.294189 40 H 12.358488 11.378612 9.331401 8.420110 7.825735 41 H 9.895276 8.989960 6.913644 5.949696 5.388371 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741734 4.075270 3.659971 2.644532 22 C 3.097984 4.146976 4.666211 4.600618 3.857443 23 C 4.748959 5.608749 6.341467 6.640807 6.123945 24 C 4.808882 5.543899 5.971894 6.149632 5.719507 25 C 6.040137 6.588678 6.824466 7.025626 6.758670 26 C 7.157959 7.707498 8.052539 8.349310 8.087573 27 C 8.343446 8.780446 8.991027 9.289924 9.131291 28 C 8.570335 8.887697 8.871327 9.091642 9.042247 29 C 7.671794 7.947234 7.782088 7.900439 7.883268 30 C 6.365392 6.746689 6.682044 6.777397 6.653798 31 C 9.925131 10.165423 10.063498 10.287676 10.313644 32 H 5.546276 6.172334 6.862288 6.520831 5.704336 33 H 5.512591 6.112420 6.000149 4.918092 3.920394 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395633 4.394356 3.716513 2.708995 37 H 5.579950 6.385124 7.204790 7.609456 7.135617 38 H 7.262236 7.902785 8.427180 8.776937 8.434032 39 H 9.229296 9.676625 9.958010 10.307159 10.139909 40 H 8.128722 8.299257 7.947141 7.990310 8.070977 41 H 5.772481 6.113094 5.893553 5.864635 5.762586 42 H 4.309331 5.251268 5.279073 4.282278 2.975568 43 H 4.676043 5.872334 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522038 4.950442 3.765442 2.422073 30 C 5.133327 4.137203 3.768413 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295023 7.319068 9.048439 9.453521 10.878667 33 H 5.002709 6.455973 8.792335 8.602983 9.779282 34 H 2.953048 3.062211 4.298927 4.661975 5.985768 35 H 4.925160 5.327589 6.757422 6.302714 6.966295 36 H 1.085130 2.130341 4.480324 3.914330 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288230 4.840287 2.737375 2.738098 2.162765 39 H 8.220331 6.865088 5.070634 4.653124 3.404455 40 H 6.954095 6.157822 5.889760 4.632829 3.404753 41 H 4.485145 3.744678 4.035373 2.679222 2.147707 42 H 2.758861 4.154236 6.485832 6.219348 7.373291 43 H 3.083159 4.120395 6.095784 6.160555 7.452827 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227527 13.597635 12.712134 11.339861 33 H 11.050669 12.175301 12.169556 11.034270 9.786146 34 H 6.959066 8.217563 8.618691 7.865163 6.540076 35 H 8.148022 8.965725 8.753439 7.673487 6.706411 36 H 6.255377 7.325716 7.328327 6.259426 4.971728 37 H 2.922490 4.252457 5.282282 5.303571 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736374 9.784373 8.718129 7.449948 43 H 8.519375 9.748354 10.033677 9.152487 7.834402 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458315 4.167036 0.000000 34 H 10.005007 5.503857 6.081064 0.000000 35 H 9.855139 7.875590 6.994320 4.191257 0.000000 36 H 8.646486 6.864666 4.863677 3.962583 5.180601 37 H 6.621884 9.745297 9.770691 5.004184 7.561222 38 H 4.582915 11.781658 11.257175 6.903976 8.592404 39 H 2.675720 14.045219 13.147582 9.022989 9.920028 40 H 2.676319 13.173754 11.220469 8.446160 7.760273 41 H 4.595836 10.704780 8.914363 6.103021 5.948139 42 H 11.093300 5.195741 2.573334 4.785474 6.273277 43 H 11.398768 4.810913 3.530614 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591593 2.279636 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591335 6.321163 4.956601 4.303257 0.000000 41 H 4.195488 4.776363 4.296313 4.955367 2.475280 42 H 2.491686 7.491132 8.824435 10.690405 8.998508 43 H 3.228098 6.971493 8.519780 10.598545 9.611373 41 42 43 41 H 0.000000 42 H 6.658437 0.000000 43 H 7.237053 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195327222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853833825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000000294 -0.000000106 2 9 -0.000000207 -0.000001647 0.000000044 3 9 -0.000001322 0.000001033 0.000000061 4 8 0.000001147 0.000000796 -0.000000063 5 1 0.000001210 0.000000809 -0.000000099 6 7 -0.000000036 0.000002014 0.000000133 7 7 0.000000800 0.000001448 -0.000000226 8 7 0.000000257 0.000001871 -0.000000095 9 7 0.000000016 -0.000000135 0.000000033 10 7 -0.000001016 -0.000001912 0.000000194 11 6 0.000000579 0.000001458 -0.000000128 12 6 -0.000000091 0.000002157 0.000000043 13 6 0.000000112 0.000001756 0.000000019 14 6 0.000000132 0.000000456 -0.000000106 15 6 0.000000083 0.000000596 0.000000111 16 6 -0.000000115 -0.000000557 -0.000000005 17 6 -0.000000671 -0.000001007 0.000000064 18 6 -0.000001079 -0.000000652 0.000000093 19 6 -0.000001597 -0.000000457 0.000000174 20 6 -0.000001029 0.000000696 0.000000082 21 6 0.000000150 0.000000586 -0.000000103 22 6 0.000000321 0.000000063 -0.000000106 23 6 0.000001228 -0.000000639 -0.000000106 24 6 0.000000459 -0.000000625 0.000000010 25 6 0.000000214 -0.000000850 -0.000000048 26 6 0.000000703 -0.000001209 -0.000000031 27 6 0.000000418 -0.000001314 0.000000058 28 6 -0.000000463 -0.000001416 0.000000167 29 6 -0.000000962 -0.000001173 0.000000172 30 6 -0.000000610 -0.000000826 0.000000069 31 6 -0.000000529 -0.000001863 -0.000000190 32 1 0.000000987 0.000001427 -0.000000142 33 1 -0.000000705 0.000002356 0.000000040 34 1 0.000000574 -0.000000688 -0.000000073 35 1 -0.000001655 -0.000001340 0.000000210 36 1 -0.000000372 0.000000872 0.000000060 37 1 0.000001638 -0.000001053 -0.000000126 38 1 0.000001324 -0.000001323 -0.000000089 39 1 0.000000790 -0.000001784 -0.000000044 40 1 -0.000001500 -0.000001026 0.000000118 41 1 -0.000000953 -0.000000524 0.000000058 42 1 -0.000000309 0.000001905 -0.000000022 43 1 0.000000711 0.000002013 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000081 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities 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= 2.41D-11 DEPred=-5.01D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.63345598D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14983 0.85017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.336982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728617 5.240396 7.314392 2 9 0 -1.080636 8.017066 3.886978 3 9 0 3.943602 9.708301 4.068821 4 8 0 3.113803 5.632460 4.849648 5 1 0 3.281606 5.418360 3.910218 6 7 0 5.204503 7.488164 0.927165 7 7 0 4.348025 6.049861 2.433588 8 7 0 4.956675 7.084295 3.061658 9 7 0 2.067637 7.504429 8.474066 10 7 0 -0.542186 9.411714 15.373002 11 6 0 4.520765 6.341025 1.156790 12 6 0 5.456266 7.929061 2.149077 13 6 0 4.961087 7.153298 4.512952 14 6 0 3.563057 6.915948 5.054271 15 6 0 2.450662 8.030458 4.956276 16 6 0 1.092897 7.559617 4.618208 17 6 0 0.153867 8.435521 4.211340 18 6 0 0.396592 9.854037 4.352573 19 6 0 1.686356 10.264963 4.332891 20 6 0 2.694064 9.394442 4.473611 21 6 0 3.120405 7.537271 6.307377 22 6 0 2.339108 6.871206 7.369668 23 6 0 1.068050 5.464924 8.880161 24 6 0 1.346601 6.719942 9.346405 25 6 0 0.942619 7.281767 10.650067 26 6 0 0.409598 6.470481 11.659743 27 6 0 0.023986 7.013120 12.874826 28 6 0 0.173792 8.386756 13.098859 29 6 0 0.711831 9.207159 12.101286 30 6 0 1.091831 8.653216 10.888930 31 6 0 -0.222076 8.953560 14.356568 32 1 0 4.140568 5.702642 0.372671 33 1 0 5.982650 8.833443 2.414486 34 1 0 0.856275 6.508214 4.715133 35 1 0 -0.442610 10.492103 4.624793 36 1 0 3.766584 8.309368 6.712132 37 1 0 0.510220 4.672848 9.357711 38 1 0 0.301907 5.402397 11.507393 39 1 0 -0.386415 6.377730 13.651183 40 1 0 0.828514 10.270487 12.276989 41 1 0 1.508856 9.282357 10.111868 42 1 0 5.361588 8.118931 4.807351 43 1 0 5.603858 6.362659 4.907873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949963 5.304366 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745910 5.077693 4.343615 0.978021 0.000000 6 N 7.611236 6.967295 4.048319 4.816694 4.108555 7 N 5.598105 5.954208 4.027621 2.744973 1.927817 8 N 5.648545 6.164441 2.987659 2.949730 2.510228 9 N 2.566247 5.587110 5.270909 4.211311 5.162763 10 N 9.354017 11.582906 12.165309 11.763927 12.726495 11 C 6.850075 6.452808 4.489053 4.014824 3.157244 12 C 6.914099 6.764549 3.023122 4.249070 3.759572 13 C 4.685736 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913138 2.985492 1.375151 1.905477 15 C 3.723775 3.689667 2.414872 2.490285 2.933898 16 C 3.612802 2.338419 3.611812 2.802063 3.142718 17 C 4.724149 1.343247 4.000296 4.126234 4.356224 18 C 5.642016 2.402799 3.561325 5.045001 5.309823 19 C 5.842722 3.592787 2.339821 4.874907 5.119867 20 C 5.124278 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225237 2.398608 3.203458 22 C 1.742210 5.013659 4.638868 2.912927 3.868703 23 C 1.714175 6.005177 7.030223 4.523075 5.440802 24 C 2.542454 6.113866 6.597545 4.952418 5.915276 25 C 3.988950 7.097436 7.629335 6.409298 7.373514 26 C 4.704784 8.064031 8.977458 7.375119 8.331298 27 C 6.080029 9.110956 10.008652 8.709573 9.670550 28 C 6.765880 9.304247 9.874185 9.180375 10.144013 29 C 6.299478 8.491414 8.672714 8.434109 9.383621 30 C 4.982987 7.358779 7.467241 7.048848 7.997614 31 C 8.196648 10.546396 11.124758 10.608455 11.571502 32 H 7.363332 6.705809 5.453955 4.593745 3.651420 33 H 7.417268 7.261178 2.767656 4.940303 4.603873 34 H 3.020677 2.591158 4.493313 2.425175 2.778111 35 H 6.287177 2.660311 4.490245 6.026173 6.334293 36 H 3.732910 5.618049 2.995904 3.325779 4.055102 37 H 2.445763 6.606326 8.069464 5.293593 6.157236 38 H 4.432043 8.174268 9.334619 7.230854 8.160633 39 H 6.776564 9.925174 11.030114 9.501261 10.452807 40 H 7.123157 8.894664 8.797377 9.049819 9.978158 41 H 4.920531 6.859715 6.528999 6.602164 7.518882 42 H 5.269696 6.508434 2.254376 3.352143 3.524806 43 H 4.697691 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618407 6.149571 0.000000 10 N 15.665461 14.235331 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188089 14.596297 13 C 3.609606 2.432523 1.452940 4.917904 12.382534 14 C 4.478257 2.869540 2.437420 3.778570 11.382358 15 C 4.910342 3.726487 3.280991 3.577466 10.925803 16 C 5.525777 4.200927 4.192560 3.977538 11.034915 17 C 6.098542 5.142250 5.120014 4.764481 11.225869 18 C 6.359779 5.811031 5.489289 5.029886 11.069182 19 C 5.629116 5.334690 4.735786 4.991518 11.295064 20 C 4.744837 4.252470 3.528428 4.468580 11.369711 21 C 5.769971 4.327318 3.756563 2.409137 9.955584 22 C 7.077922 5.392147 5.045395 1.301677 8.877465 23 C 9.189880 7.256631 7.183226 2.307307 7.767045 24 C 9.292857 7.566016 7.256958 1.377057 6.865349 25 C 10.617960 8.979137 8.586943 2.459720 5.389567 26 C 11.798941 10.040421 9.745755 3.737201 4.831670 27 C 13.031118 11.342162 10.983385 4.876943 3.509229 28 C 13.200972 11.689025 11.194542 5.074826 2.595166 29 C 12.165526 10.800686 10.209805 4.230156 3.509776 30 C 10.840119 9.427251 8.869313 2.846660 4.832414 31 C 14.558297 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146062 33 H 2.151142 3.228109 2.128609 7.335675 14.520021 34 H 5.849453 4.196172 4.458602 4.073011 11.134458 35 H 7.388234 6.890942 6.573342 5.481281 10.802830 36 H 6.017294 4.873334 4.030270 2.576580 9.736084 37 H 10.051687 8.035446 8.076281 3.350257 7.729691 38 H 11.845974 9.956115 9.789080 4.091138 5.632943 39 H 13.942456 12.180183 11.882166 5.839037 3.491988 40 H 12.478345 11.273561 10.588477 4.862995 3.493080 41 H 10.061596 8.801471 8.150116 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172051 43 H 4.155993 2.792318 2.085213 5.150363 12.513573 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644955 4.113916 2.695956 1.577707 0.000000 16 C 5.021619 5.027135 3.890895 2.589624 1.476315 17 C 5.725992 5.711818 4.984418 3.826514 2.448320 18 C 6.289920 5.844761 5.306066 4.376215 2.812313 19 C 5.789541 4.943450 4.520923 3.906187 2.442496 20 C 4.864308 3.896224 3.188051 2.689843 1.467196 21 C 5.469969 4.785521 2.599136 1.467057 1.586589 22 C 6.606102 6.171735 3.887825 2.619373 2.679696 23 C 8.505249 8.404517 6.089241 4.792490 4.887786 24 C 8.791399 8.375730 6.050998 4.834616 4.712710 25 C 10.188740 9.646700 7.336809 6.189786 5.937507 26 C 11.279648 10.865039 8.500524 7.333144 7.178853 27 C 12.569212 12.057790 9.711620 8.584611 8.344289 28 C 12.872226 12.166008 9.907443 8.852445 8.462431 29 C 11.937533 11.099084 8.936293 7.939745 7.447102 30 C 10.574420 9.795802 7.607496 6.570259 6.118058 31 C 14.267236 13.502445 11.269557 10.247527 9.816371 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061980 4.424977 34 H 5.110602 5.455582 4.160107 2.758248 2.217531 35 H 7.341225 6.891668 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756761 2.175211 2.211893 37 H 9.280215 9.329025 7.030970 5.733315 5.866131 38 H 11.216719 10.978594 8.584627 7.387064 7.378414 39 H 13.423547 12.993922 10.616240 9.476017 9.294188 40 H 12.358487 11.378619 9.331415 8.420113 7.825722 41 H 9.895275 8.989967 6.913658 5.949699 5.388356 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075270 3.659972 2.644532 22 C 3.097981 4.146974 4.666209 4.600617 3.857443 23 C 4.748958 5.608749 6.341468 6.640809 6.123947 24 C 4.808874 5.543890 5.971886 6.149628 5.719505 25 C 6.040125 6.588663 6.824452 7.025618 6.758666 26 C 7.157956 7.707495 8.052537 8.349309 8.087573 27 C 8.343439 8.780437 8.991020 9.289920 9.131289 28 C 8.570319 8.887675 8.871306 9.091628 9.042241 29 C 7.671771 7.947200 7.782055 7.900418 7.883258 30 C 6.365369 6.746656 6.682013 6.777377 6.653788 31 C 9.925114 10.165399 10.063474 10.287662 10.313636 32 H 5.546281 6.172340 6.862292 6.520833 5.704337 33 H 5.512595 6.112425 6.000154 4.918096 3.920397 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395634 4.394356 3.716515 2.708997 37 H 5.579950 6.385126 7.204793 7.609459 7.135620 38 H 7.262241 7.902794 8.427189 8.776943 8.434035 39 H 9.229294 9.676624 9.958010 10.307159 10.139908 40 H 8.128692 8.299213 7.947097 7.990282 8.070963 41 H 5.772449 6.113048 5.893508 5.864605 5.762572 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093795 4.721051 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453521 10.878666 33 H 5.002710 6.455974 8.792336 8.602984 9.779284 34 H 2.953046 3.062207 4.298925 4.661966 5.985756 35 H 4.925160 5.327587 6.757424 6.302705 6.966279 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889759 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758860 4.154236 6.485831 6.219350 7.373294 43 H 3.083158 4.120395 6.095782 6.160557 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227527 13.597633 12.712131 11.339858 33 H 11.050668 12.175301 12.169560 11.034278 9.786153 34 H 6.959062 8.217555 8.618675 7.865139 6.540052 35 H 8.148019 8.965717 8.753413 7.673445 6.706372 36 H 6.255375 7.325715 7.328331 6.259435 4.971738 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736374 9.784379 8.718140 7.449959 43 H 8.519373 9.748355 10.033686 9.152503 7.834417 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004990 5.503863 6.081068 0.000000 35 H 9.855110 7.875595 6.994325 4.191257 0.000000 36 H 8.646491 6.864666 4.863677 3.962582 5.180601 37 H 6.621882 9.745299 9.770692 5.004184 7.561225 38 H 4.582915 11.781659 11.257170 6.903981 8.592415 39 H 2.675719 14.045220 13.147580 9.022987 9.920027 40 H 2.676319 13.173750 11.220480 8.446131 7.760217 41 H 4.595836 10.704776 8.914373 6.102990 5.948084 42 H 11.093307 5.195741 2.573334 4.785474 6.273276 43 H 11.398777 4.810914 3.530613 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591586 2.279642 0.000000 39 H 8.314389 4.705792 2.453752 0.000000 40 H 6.591349 6.321159 4.956601 4.303257 0.000000 41 H 4.195504 4.776359 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824426 10.690402 8.998525 43 H 3.228096 6.971490 8.519769 10.598541 9.611394 41 42 43 41 H 0.000000 42 H 6.658454 0.000000 43 H 7.237075 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197276626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855783182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000008 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2152 376. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000000270 -0.000000119 2 9 -0.000000308 -0.000001668 0.000000025 3 9 -0.000001145 0.000001143 0.000000055 4 8 0.000001108 0.000000711 -0.000000069 5 1 0.000001205 0.000000780 -0.000000142 6 7 -0.000000018 0.000001985 0.000000037 7 7 0.000000816 0.000001454 -0.000000157 8 7 0.000000276 0.000001812 -0.000000048 9 7 0.000000085 -0.000000168 -0.000000065 10 7 -0.000000957 -0.000001949 0.000000123 11 6 0.000000623 0.000001553 -0.000000123 12 6 -0.000000203 0.000002126 0.000000019 13 6 0.000000184 0.000001710 -0.000000032 14 6 0.000000240 0.000000742 -0.000000064 15 6 -0.000000242 0.000000304 0.000000019 16 6 -0.000000032 -0.000000473 0.000000007 17 6 -0.000000382 -0.000000995 0.000000117 18 6 -0.000001277 -0.000000833 0.000000119 19 6 -0.000001644 -0.000000092 0.000000118 20 6 -0.000001027 0.000000370 0.000000178 21 6 0.000000069 0.000000565 -0.000000026 22 6 0.000000357 0.000000122 0.000000001 23 6 0.000001197 -0.000000737 -0.000000122 24 6 0.000000518 -0.000000551 -0.000000055 25 6 0.000000187 -0.000000876 0.000000007 26 6 0.000000645 -0.000001232 -0.000000026 27 6 0.000000370 -0.000001424 -0.000000007 28 6 -0.000000411 -0.000001427 0.000000087 29 6 -0.000000878 -0.000001122 0.000000161 30 6 -0.000000550 -0.000000794 0.000000063 31 6 -0.000000652 -0.000001756 0.000000027 32 1 0.000000997 0.000001435 -0.000000126 33 1 -0.000000722 0.000002368 0.000000040 34 1 0.000000592 -0.000000582 -0.000000064 35 1 -0.000001613 -0.000001343 0.000000174 36 1 -0.000000388 0.000000887 0.000000033 37 1 0.000001639 -0.000001057 -0.000000128 38 1 0.000001255 -0.000001288 -0.000000109 39 1 0.000000723 -0.000001776 -0.000000052 40 1 -0.000001435 -0.000001033 0.000000148 41 1 -0.000000899 -0.000000536 0.000000082 42 1 -0.000000313 0.000001896 -0.000000008 43 1 0.000000690 0.000002018 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities 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= 1.41D-10 DEPred=-3.34D-11 R=-4.24D+00 Trust test=-4.24D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.18033870D-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: 0.85235 0.14765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.476942D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728613 5.240397 7.314390 2 9 0 -1.080639 8.017064 3.886977 3 9 0 3.943596 9.708301 4.068813 4 8 0 3.113803 5.632460 4.849648 5 1 0 3.281607 5.418360 3.910218 6 7 0 5.204512 7.488162 0.927167 7 7 0 4.348027 6.049862 2.433589 8 7 0 4.956677 7.084295 3.061660 9 7 0 2.067634 7.504430 8.474065 10 7 0 -0.542179 9.411713 15.373005 11 6 0 4.520771 6.341024 1.156791 12 6 0 5.456272 7.929060 2.149079 13 6 0 4.961086 7.153300 4.512953 14 6 0 3.563056 6.915949 5.054271 15 6 0 2.450659 8.030457 4.956273 16 6 0 1.092895 7.559616 4.618204 17 6 0 0.153864 8.435519 4.211340 18 6 0 0.396587 9.854036 4.352575 19 6 0 1.686351 10.264961 4.332892 20 6 0 2.694060 9.394442 4.473608 21 6 0 3.120402 7.537272 6.307376 22 6 0 2.339104 6.871208 7.369667 23 6 0 1.068046 5.464925 8.880159 24 6 0 1.346598 6.719943 9.346404 25 6 0 0.942619 7.281767 10.650067 26 6 0 0.409595 6.470482 11.659741 27 6 0 0.023985 7.013120 12.874826 28 6 0 0.173795 8.386755 13.098861 29 6 0 0.711837 9.207158 12.101289 30 6 0 1.091835 8.653216 10.888932 31 6 0 -0.222071 8.953559 14.356570 32 1 0 4.140575 5.702641 0.372672 33 1 0 5.982658 8.833441 2.414489 34 1 0 0.856274 6.508212 4.715128 35 1 0 -0.442614 10.492100 4.624798 36 1 0 3.766580 8.309370 6.712131 37 1 0 0.510217 4.672849 9.357710 38 1 0 0.301901 5.402398 11.507391 39 1 0 -0.386418 6.377731 13.651182 40 1 0 0.828524 10.270485 12.276993 41 1 0 1.508862 9.282357 10.111871 42 1 0 5.361585 8.118934 4.807352 43 1 0 5.603857 6.362663 4.907876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229621 0.000000 3 F 5.949965 5.304364 0.000000 4 O 2.854368 4.920001 4.232108 0.000000 5 H 3.745911 5.077695 4.343613 0.978021 0.000000 6 N 7.611238 6.967304 4.048317 4.816695 4.108557 7 N 5.598105 5.954211 4.027616 2.744973 1.927818 8 N 5.648546 6.164445 2.987657 2.949731 2.510229 9 N 2.566247 5.587110 5.270914 4.211311 5.162763 10 N 9.354017 11.582911 12.165315 11.763927 12.726495 11 C 6.850077 6.452815 4.489048 4.014825 3.157246 12 C 6.914101 6.764557 3.023122 4.249072 3.759574 13 C 4.685736 6.135175 2.785781 2.416355 2.488766 14 C 3.358689 4.913138 2.985493 1.375151 1.905477 15 C 3.723775 3.689667 2.414872 2.490284 2.933898 16 C 3.612801 2.338419 3.611811 2.802064 3.142718 17 C 4.724147 1.343247 4.000295 4.126235 4.356225 18 C 5.642012 2.402799 3.561325 5.045001 5.309824 19 C 5.842719 3.592787 2.339821 4.874907 5.119867 20 C 5.124278 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225241 2.398608 3.203458 22 C 1.742210 5.013657 4.638872 2.912927 3.868703 23 C 1.714175 6.005176 7.030226 4.523075 5.440803 24 C 2.542454 6.113865 6.597549 4.952418 5.915277 25 C 3.988950 7.097437 7.629340 6.409299 7.373514 26 C 4.704784 8.064030 8.977463 7.375120 8.331298 27 C 6.080029 9.110956 10.008657 8.709573 9.670551 28 C 6.765880 9.304251 9.874191 9.180375 10.144014 29 C 6.299478 8.491420 8.672720 8.434109 9.383621 30 C 4.982988 7.358784 7.467246 7.048848 7.997614 31 C 8.196648 10.546400 11.124764 10.608455 11.571502 32 H 7.363334 6.705816 5.453950 4.593746 3.651421 33 H 7.417270 7.261188 2.767660 4.940304 4.603874 34 H 3.020678 2.591158 4.493311 2.425175 2.778110 35 H 6.287171 2.660312 4.490245 6.026173 6.334294 36 H 3.732910 5.618048 2.995909 3.325779 4.055102 37 H 2.445763 6.606324 8.069467 5.293594 6.157236 38 H 4.432043 8.174265 9.334623 7.230855 8.160634 39 H 6.776564 9.925173 11.030119 9.501262 10.452807 40 H 7.123158 8.894671 8.797383 9.049819 9.978159 41 H 4.920531 6.859722 6.529005 6.602164 7.518882 42 H 5.269696 6.508434 2.254378 3.352144 3.524806 43 H 4.697692 6.961449 3.828027 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149570 0.000000 10 N 15.665463 14.235330 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188090 14.596297 13 C 3.609606 2.432524 1.452940 4.917903 12.382531 14 C 4.478258 2.869540 2.437421 3.778570 11.382357 15 C 4.910345 3.726486 3.280992 3.577467 10.925806 16 C 5.525781 4.200927 4.192561 3.977540 11.034920 17 C 6.098551 5.142252 5.120018 4.764480 11.225872 18 C 6.359789 5.811034 5.489293 5.029884 11.069183 19 C 5.629124 5.334691 4.735789 4.991516 11.295064 20 C 4.744841 4.252470 3.528429 4.468581 11.369714 21 C 5.769972 4.327318 3.756563 2.409137 9.955584 22 C 7.077923 5.392147 5.045396 1.301677 8.877464 23 C 9.189882 7.256631 7.183227 2.307307 7.767046 24 C 9.292858 7.566016 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586943 2.459720 5.389567 26 C 11.798943 10.040421 9.745755 3.737202 4.831670 27 C 13.031120 11.342162 10.983385 4.876943 3.509229 28 C 13.200974 11.689025 11.194542 5.074826 2.595166 29 C 12.165528 10.800686 10.209804 4.230156 3.509775 30 C 10.840121 9.427251 8.869312 2.846660 4.832414 31 C 14.558299 13.094836 12.565372 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146064 33 H 2.151142 3.228109 2.128609 7.335677 14.520021 34 H 5.849455 4.196170 4.458602 4.073015 11.134466 35 H 7.388245 6.890945 6.573346 5.481276 10.802828 36 H 6.017295 4.873333 4.030270 2.576579 9.736082 37 H 10.051689 8.035447 8.076282 3.350257 7.729692 38 H 11.845976 9.956115 9.789080 4.091138 5.632942 39 H 13.942457 12.180183 11.882166 5.839037 3.491988 40 H 12.478347 11.273560 10.588476 4.862994 3.493080 41 H 10.061598 8.801471 8.150115 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172047 43 H 4.155992 2.792320 2.085213 5.150360 12.513568 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644956 4.113919 2.695956 1.577706 0.000000 16 C 5.021622 5.027139 3.890896 2.589624 1.476315 17 C 5.725998 5.711826 4.984419 3.826515 2.448320 18 C 6.289927 5.844770 5.306067 4.376215 2.812313 19 C 5.789545 4.943458 4.520923 3.906187 2.442495 20 C 4.864310 3.896228 3.188051 2.689843 1.467197 21 C 5.469970 4.785522 2.599136 1.467058 1.586588 22 C 6.606103 6.171736 3.887824 2.619374 2.679696 23 C 8.505250 8.404519 6.089241 4.792491 4.887786 24 C 8.791401 8.375732 6.050997 4.834616 4.712711 25 C 10.188742 9.646702 7.336808 6.189786 5.937508 26 C 11.279650 10.865041 8.500523 7.333144 7.178855 27 C 12.569214 12.057792 9.711618 8.584611 8.344291 28 C 12.872228 12.166009 9.907440 8.852445 8.462434 29 C 11.937535 11.099085 8.936290 7.939745 7.447105 30 C 10.574422 9.795802 7.607493 6.570259 6.118061 31 C 14.267237 13.502445 11.269554 10.247527 9.816373 32 H 1.080243 3.137455 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110602 5.455584 4.160107 2.758248 2.217531 35 H 7.341233 6.891678 6.352958 5.386901 3.813213 36 H 5.941800 4.880690 2.756760 2.175212 2.211894 37 H 9.280217 9.329027 7.030970 5.733316 5.866131 38 H 11.216720 10.978596 8.584627 7.387065 7.378414 39 H 13.423549 12.993923 10.616239 9.476017 9.294189 40 H 12.358489 11.378619 9.331411 8.420112 7.825726 41 H 9.895276 8.989968 6.913654 5.949699 5.388360 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075267 3.659969 2.644532 22 C 3.097981 4.146971 4.666206 4.600614 3.857443 23 C 4.748959 5.608746 6.341465 6.640805 6.123947 24 C 4.808876 5.543889 5.971883 6.149626 5.719506 25 C 6.040128 6.588663 6.824450 7.025616 6.758668 26 C 7.157958 7.707494 8.052533 8.349306 8.087574 27 C 8.343442 8.780437 8.991017 9.289918 9.131290 28 C 8.570323 8.887677 8.871306 9.091628 9.042243 29 C 7.671776 7.947204 7.782056 7.900419 7.883261 30 C 6.365374 6.746660 6.682013 6.777377 6.653790 31 C 9.925119 10.165402 10.063474 10.287662 10.313639 32 H 5.546283 6.172346 6.862299 6.520837 5.704338 33 H 5.512601 6.112434 6.000165 4.918106 3.920404 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394354 3.716513 2.708997 37 H 5.579951 6.385124 7.204789 7.609456 7.135620 38 H 7.262241 7.902791 8.427184 8.776939 8.434035 39 H 9.229296 9.676622 9.958006 10.307156 10.139909 40 H 8.128699 8.299218 7.947100 7.990284 8.070966 41 H 5.772455 6.113053 5.893510 5.864607 5.762575 42 H 4.309331 5.251268 5.279072 4.282276 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950441 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295025 7.319070 9.048441 9.453522 10.878668 33 H 5.002712 6.455976 8.792338 8.602986 9.779286 34 H 2.953048 3.062209 4.298928 4.661970 5.985762 35 H 4.925156 5.327581 6.757417 6.302699 6.966274 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954098 6.157824 5.889759 4.632829 3.404753 41 H 4.485149 3.744680 4.035371 2.679222 2.147707 42 H 2.758860 4.154235 6.485831 6.219348 7.373292 43 H 3.083157 4.120394 6.095781 6.160555 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912503 13.227529 13.597636 12.712133 11.339860 33 H 11.050670 12.175303 12.169561 11.034279 9.786154 34 H 6.959066 8.217561 8.618682 7.865147 6.540060 35 H 8.148012 8.965711 8.753409 7.673444 6.706370 36 H 6.255375 7.325714 7.328329 6.259433 4.971736 37 H 2.922491 4.252457 5.282280 5.303568 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736372 9.784376 8.718136 7.449956 43 H 8.519371 9.748351 10.033681 9.152497 7.834412 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004997 5.503862 6.081072 0.000000 35 H 9.855107 7.875603 6.994336 4.191257 0.000000 36 H 8.646489 6.864667 4.863679 3.962584 5.180597 37 H 6.621883 9.745301 9.770694 5.004187 7.561219 38 H 4.582915 11.781661 11.257172 6.903984 8.592407 39 H 2.675719 14.045221 13.147582 9.022991 9.920020 40 H 2.676319 13.173752 11.220480 8.446139 7.760218 41 H 4.595836 10.704778 8.914374 6.102998 5.948085 42 H 11.093303 5.195741 2.573333 4.785474 6.273275 43 H 11.398772 4.810915 3.530611 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591586 2.279642 0.000000 39 H 8.314388 4.705792 2.453751 0.000000 40 H 6.591346 6.321160 4.956601 4.303256 0.000000 41 H 4.195501 4.776360 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824426 10.690400 8.998519 43 H 3.228094 6.971490 8.519768 10.598539 9.611387 41 42 43 41 H 0.000000 42 H 6.658450 0.000000 43 H 7.237068 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259055 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195723633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854230230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2318 1471. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000000264 -0.000000155 2 9 -0.000000344 -0.000001692 0.000000032 3 9 -0.000001079 0.000001206 0.000000143 4 8 0.000001107 0.000000675 -0.000000140 5 1 0.000001197 0.000000779 -0.000000119 6 7 -0.000000002 0.000002059 -0.000000034 7 7 0.000000874 0.000001319 -0.000000071 8 7 0.000000281 0.000001781 -0.000000076 9 7 0.000000051 -0.000000153 -0.000000091 10 7 -0.000000959 -0.000001927 0.000000140 11 6 0.000000601 0.000001693 -0.000000026 12 6 -0.000000270 0.000002075 -0.000000072 13 6 0.000000207 0.000001676 -0.000000022 14 6 0.000000287 0.000000829 -0.000000030 15 6 -0.000000297 0.000000272 -0.000000020 16 6 0.000000002 -0.000000448 0.000000066 17 6 -0.000000331 -0.000000907 0.000000098 18 6 -0.000001308 -0.000000948 0.000000147 19 6 -0.000001570 0.000000006 0.000000082 20 6 -0.000001146 0.000000268 0.000000115 21 6 0.000000058 0.000000505 -0.000000026 22 6 0.000000441 0.000000110 0.000000062 23 6 0.000001258 -0.000000770 -0.000000113 24 6 0.000000513 -0.000000524 -0.000000072 25 6 0.000000199 -0.000000867 0.000000016 26 6 0.000000691 -0.000001260 -0.000000018 27 6 0.000000391 -0.000001383 0.000000038 28 6 -0.000000403 -0.000001430 0.000000088 29 6 -0.000000927 -0.000001114 0.000000175 30 6 -0.000000581 -0.000000788 0.000000053 31 6 -0.000000680 -0.000001791 -0.000000028 32 1 0.000000994 0.000001452 -0.000000107 33 1 -0.000000750 0.000002373 0.000000039 34 1 0.000000584 -0.000000576 -0.000000027 35 1 -0.000001609 -0.000001336 0.000000131 36 1 -0.000000404 0.000000897 0.000000013 37 1 0.000001633 -0.000001057 -0.000000130 38 1 0.000001288 -0.000001293 -0.000000100 39 1 0.000000753 -0.000001781 -0.000000051 40 1 -0.000001475 -0.000001034 0.000000126 41 1 -0.000000927 -0.000000531 0.000000067 42 1 -0.000000316 0.000001892 -0.000000006 43 1 0.000000689 0.000002008 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000053 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.93680334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17319 0.82681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.001522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728614 5.240397 7.314391 2 9 0 -1.080633 8.017059 3.886967 3 9 0 3.943601 9.708303 4.068828 4 8 0 3.113805 5.632460 4.849650 5 1 0 3.281609 5.418360 3.910220 6 7 0 5.204500 7.488168 0.927167 7 7 0 4.348028 6.049862 2.433590 8 7 0 4.956675 7.084297 3.061660 9 7 0 2.067636 7.504429 8.474067 10 7 0 -0.542180 9.411714 15.373005 11 6 0 4.520766 6.341027 1.156792 12 6 0 5.456262 7.929066 2.149078 13 6 0 4.961087 7.153299 4.512953 14 6 0 3.563058 6.915948 5.054273 15 6 0 2.450660 8.030457 4.956276 16 6 0 1.092898 7.559614 4.618204 17 6 0 0.153868 8.435516 4.211333 18 6 0 0.396589 9.854032 4.352564 19 6 0 1.686353 10.264961 4.332886 20 6 0 2.694062 9.394442 4.473611 21 6 0 3.120403 7.537272 6.307378 22 6 0 2.339106 6.871207 7.369669 23 6 0 1.068047 5.464924 8.880161 24 6 0 1.346600 6.719942 9.346406 25 6 0 0.942620 7.281767 10.650068 26 6 0 0.409590 6.470482 11.659741 27 6 0 0.023980 7.013121 12.874825 28 6 0 0.173795 8.386756 13.098861 29 6 0 0.711842 9.207157 12.101291 30 6 0 1.091841 8.653214 10.888935 31 6 0 -0.222072 8.953560 14.356570 32 1 0 4.140570 5.702643 0.372673 33 1 0 5.982644 8.833449 2.414488 34 1 0 0.856276 6.508211 4.715131 35 1 0 -0.442614 10.492097 4.624779 36 1 0 3.766581 8.309370 6.712132 37 1 0 0.510217 4.672849 9.357711 38 1 0 0.301892 5.402400 11.507389 39 1 0 -0.386427 6.377733 13.651180 40 1 0 0.828533 10.270484 12.276997 41 1 0 1.508872 9.282354 10.111876 42 1 0 5.361588 8.118933 4.807353 43 1 0 5.603859 6.362661 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949961 5.304367 0.000000 4 O 2.854368 4.919998 4.232108 0.000000 5 H 3.745911 5.077690 4.343616 0.978021 0.000000 6 N 7.611235 6.967284 4.048321 4.816693 4.108555 7 N 5.598106 5.954203 4.027624 2.744973 1.927817 8 N 5.648546 6.164436 2.987660 2.949730 2.510228 9 N 2.566247 5.587117 5.270905 4.211311 5.162763 10 N 9.354017 11.582921 12.165304 11.763927 12.726495 11 C 6.850075 6.452799 4.489056 4.014823 3.157244 12 C 6.914099 6.764540 3.023122 4.249069 3.759572 13 C 4.685737 6.135171 2.785780 2.416355 2.488765 14 C 3.358689 4.913137 2.985492 1.375151 1.905477 15 C 3.723775 3.689666 2.414871 2.490285 2.933899 16 C 3.612801 2.338418 3.611812 2.802063 3.142717 17 C 4.724149 1.343247 4.000296 4.126232 4.356221 18 C 5.642016 2.402798 3.561325 5.045000 5.309821 19 C 5.842723 3.592788 2.339821 4.874908 5.119867 20 C 5.124277 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225235 2.398608 3.203458 22 C 1.742210 5.013662 4.638865 2.912927 3.868703 23 C 1.714175 6.005181 7.030220 4.523075 5.440803 24 C 2.542454 6.113873 6.597541 4.952418 5.915277 25 C 3.988950 7.097447 7.629331 6.409299 7.373514 26 C 4.704785 8.064036 8.977454 7.375120 8.331298 27 C 6.080029 9.110963 10.008647 8.709574 9.670551 28 C 6.765880 9.304261 9.874180 9.180375 10.144014 29 C 6.299478 8.491433 8.672709 8.434109 9.383621 30 C 4.982988 7.358797 7.467236 7.048848 7.997614 31 C 8.196648 10.546410 11.124752 10.608455 11.571502 32 H 7.363332 6.705799 5.453959 4.593745 3.651420 33 H 7.417267 7.261169 2.767653 4.940302 4.603872 34 H 3.020676 2.591157 4.493314 2.425174 2.778110 35 H 6.287178 2.660311 4.490245 6.026173 6.334292 36 H 3.732911 5.618051 2.995899 3.325779 4.055102 37 H 2.445763 6.606330 8.069462 5.293594 6.157237 38 H 4.432044 8.174268 9.334615 7.230856 8.160634 39 H 6.776564 9.925178 11.030109 9.501262 10.452808 40 H 7.123158 8.894686 8.797371 9.049818 9.978159 41 H 4.920531 6.859738 6.528994 6.602163 7.518882 42 H 5.269697 6.508433 2.254374 3.352143 3.524806 43 H 4.697694 6.961445 3.828024 2.595564 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149570 0.000000 10 N 15.665459 14.235331 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400106 12 C 1.323194 2.200122 1.340159 7.188087 14.596293 13 C 3.609606 2.432523 1.452940 4.917903 12.382532 14 C 4.478256 2.869541 2.437420 3.778570 11.382357 15 C 4.910339 3.726487 3.280990 3.577467 10.925805 16 C 5.525770 4.200925 4.192557 3.977542 11.034921 17 C 6.098532 5.142246 5.120009 4.764487 11.225880 18 C 6.359769 5.811028 5.489285 5.029893 11.069194 19 C 5.629109 5.334688 4.735783 4.991522 11.295070 20 C 4.744834 4.252471 3.528427 4.468581 11.369712 21 C 5.769969 4.327318 3.756563 2.409137 9.955584 22 C 7.077920 5.392147 5.045395 1.301677 8.877464 23 C 9.189879 7.256632 7.183227 2.307307 7.767046 24 C 9.292855 7.566017 7.256957 1.377057 6.865349 25 C 10.617958 8.979138 8.586942 2.459720 5.389567 26 C 11.798940 10.040422 9.745755 3.737202 4.831670 27 C 13.031116 11.342162 10.983385 4.876944 3.509229 28 C 13.200970 11.689025 11.194541 5.074826 2.595166 29 C 12.165524 10.800686 10.209803 4.230156 3.509775 30 C 10.840117 9.427251 8.869311 2.846660 4.832414 31 C 14.558295 13.094836 12.565372 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146061 33 H 2.151142 3.228109 2.128609 7.335672 14.520016 34 H 5.849448 4.196170 4.458599 4.073014 11.134464 35 H 7.388222 6.890938 6.573338 5.481290 10.802847 36 H 6.017293 4.873334 4.030270 2.576579 9.736082 37 H 10.051686 8.035447 8.076282 3.350257 7.729692 38 H 11.845974 9.956117 9.789082 4.091139 5.632942 39 H 13.942455 12.180184 11.882167 5.839038 3.491988 40 H 12.478342 11.273560 10.588474 4.862994 3.493080 41 H 10.061593 8.801471 8.150113 2.481059 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172048 43 H 4.155994 2.792317 2.085212 5.150363 12.513572 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644953 4.113913 2.695957 1.577707 0.000000 16 C 5.021615 5.027129 3.890894 2.589624 1.476314 17 C 5.725985 5.711810 4.984417 3.826514 2.448319 18 C 6.289912 5.844753 5.306065 4.376215 2.812313 19 C 5.789536 4.943444 4.520923 3.906188 2.442496 20 C 4.864307 3.896220 3.188051 2.689843 1.467196 21 C 5.469968 4.785519 2.599136 1.467057 1.586589 22 C 6.606101 6.171733 3.887825 2.619373 2.679696 23 C 8.505248 8.404516 6.089242 4.792490 4.887786 24 C 8.791399 8.375729 6.050998 4.834616 4.712711 25 C 10.188740 9.646699 7.336809 6.189786 5.937508 26 C 11.279648 10.865039 8.500526 7.333144 7.178853 27 C 12.569212 12.057789 9.711621 8.584611 8.344290 28 C 12.872226 12.166006 9.907442 8.852445 8.462433 29 C 11.937532 11.099080 8.936291 7.939744 7.447104 30 C 10.574420 9.795798 7.607493 6.570258 6.118060 31 C 14.267235 13.502442 11.269555 10.247527 9.816372 32 H 1.080243 3.137454 4.463135 4.870627 5.411462 33 H 3.151358 1.079550 2.875767 4.061979 4.424973 34 H 5.110598 5.455577 4.160106 2.758248 2.217531 35 H 7.341217 6.891660 6.352957 5.386903 3.813214 36 H 5.941799 4.880688 2.756761 2.175211 2.211893 37 H 9.280215 9.329024 7.030971 5.733316 5.866130 38 H 11.216719 10.978595 8.584631 7.387066 7.378413 39 H 13.423547 12.993921 10.616242 9.476018 9.294187 40 H 12.358486 11.378614 9.331410 8.420111 7.825725 41 H 9.895274 8.989962 6.913653 5.949698 5.388360 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741735 4.075272 3.659973 2.644532 22 C 3.097982 4.146977 4.666213 4.600620 3.857442 23 C 4.748959 5.608751 6.341471 6.640810 6.123946 24 C 4.808877 5.543896 5.971893 6.149632 5.719505 25 C 6.040129 6.588671 6.824461 7.025623 6.758666 26 C 7.157957 7.707499 8.052541 8.349311 8.087572 27 C 8.343442 8.780443 8.991026 9.289922 9.131288 28 C 8.570324 8.887685 8.871317 9.091634 9.042241 29 C 7.671779 7.947214 7.782070 7.900426 7.883259 30 C 6.365377 6.746670 6.682027 6.777385 6.653789 31 C 9.925120 10.165410 10.063486 10.287667 10.313637 32 H 5.546277 6.172333 6.862285 6.520829 5.704337 33 H 5.512589 6.112416 6.000144 4.918088 3.920392 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395635 4.394359 3.716517 2.708996 37 H 5.579951 6.385128 7.204796 7.609460 7.135619 38 H 7.262240 7.902794 8.427190 8.776943 8.434033 39 H 9.229295 9.676627 9.958013 10.307160 10.139907 40 H 8.128702 8.299230 7.947116 7.990293 8.070965 41 H 5.772460 6.113066 5.893527 5.864617 5.762575 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676043 5.872333 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950442 3.765442 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295023 7.319068 9.048439 9.453520 10.878666 33 H 5.002708 6.455972 8.792334 8.602982 9.779281 34 H 2.953047 3.062208 4.298926 4.661969 5.985760 35 H 4.925163 5.327592 6.757429 6.302714 6.966291 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485148 3.744679 4.035371 2.679222 2.147707 42 H 2.758861 4.154236 6.485832 6.219349 7.373293 43 H 3.083159 4.120396 6.095784 6.160558 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227527 13.597633 12.712131 11.339858 33 H 11.050667 12.175299 12.169556 11.034272 9.786148 34 H 6.959063 8.217558 8.618680 7.865147 6.540060 35 H 8.148026 8.965726 8.753428 7.673466 6.706392 36 H 6.255376 7.325715 7.328329 6.259432 4.971735 37 H 2.922491 4.252457 5.282281 5.303569 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736374 9.784377 8.718137 7.449955 43 H 8.519376 9.748356 10.033685 9.152499 7.834413 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458315 4.167036 0.000000 34 H 10.004995 5.503859 6.081063 0.000000 35 H 9.855126 7.875586 6.994315 4.191256 0.000000 36 H 8.646489 6.864666 4.863675 3.962582 5.180605 37 H 6.621883 9.745299 9.770691 5.004185 7.561230 38 H 4.582915 11.781659 11.257171 6.903979 8.592417 39 H 2.675719 14.045219 13.147580 9.022987 9.920033 40 H 2.676319 13.173750 11.220473 8.446140 7.760243 41 H 4.595836 10.704776 8.914366 6.102999 5.948109 42 H 11.093305 5.195741 2.573334 4.785474 6.273277 43 H 11.398776 4.810913 3.530615 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591588 2.279640 0.000000 39 H 8.314390 4.705792 2.453751 0.000000 40 H 6.591344 6.321161 4.956601 4.303256 0.000000 41 H 4.195498 4.776361 4.296313 4.955367 2.475280 42 H 2.491685 7.491132 8.824430 10.690403 8.998519 43 H 3.228097 6.971492 8.519774 10.598545 9.611388 41 42 43 41 H 0.000000 42 H 6.658448 0.000000 43 H 7.237068 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197022974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855529532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2632 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000000278 -0.000000123 2 9 -0.000000251 -0.000001638 0.000000051 3 9 -0.000001231 0.000001116 0.000000026 4 8 0.000001100 0.000000693 -0.000000080 5 1 0.000001198 0.000000803 -0.000000120 6 7 0.000000052 0.000001979 0.000000022 7 7 0.000000734 0.000001509 -0.000000144 8 7 0.000000231 0.000001791 -0.000000051 9 7 0.000000032 -0.000000145 0.000000014 10 7 -0.000000949 -0.000001977 0.000000074 11 6 0.000000641 0.000001554 -0.000000090 12 6 -0.000000173 0.000002095 0.000000000 13 6 0.000000197 0.000001713 -0.000000029 14 6 0.000000229 0.000000705 -0.000000099 15 6 -0.000000110 0.000000347 0.000000067 16 6 -0.000000067 -0.000000484 -0.000000025 17 6 -0.000000544 -0.000001069 0.000000073 18 6 -0.000001226 -0.000000704 0.000000158 19 6 -0.000001549 -0.000000276 0.000000176 20 6 -0.000001020 0.000000532 0.000000064 21 6 0.000000064 0.000000591 -0.000000032 22 6 0.000000377 0.000000081 -0.000000051 23 6 0.000001219 -0.000000681 -0.000000096 24 6 0.000000479 -0.000000590 -0.000000016 25 6 0.000000200 -0.000000876 -0.000000010 26 6 0.000000699 -0.000001209 -0.000000077 27 6 0.000000388 -0.000001548 -0.000000019 28 6 -0.000000393 -0.000001468 0.000000012 29 6 -0.000000852 -0.000001058 0.000000031 30 6 -0.000000586 -0.000000842 0.000000043 31 6 -0.000000712 -0.000001648 0.000000251 32 1 0.000000998 0.000001440 -0.000000125 33 1 -0.000000709 0.000002359 0.000000037 34 1 0.000000585 -0.000000647 -0.000000066 35 1 -0.000001643 -0.000001336 0.000000213 36 1 -0.000000383 0.000000897 0.000000046 37 1 0.000001643 -0.000001046 -0.000000134 38 1 0.000001282 -0.000001288 -0.000000091 39 1 0.000000749 -0.000001780 -0.000000019 40 1 -0.000001473 -0.000001008 0.000000154 41 1 -0.000000938 -0.000000531 0.000000087 42 1 -0.000000313 0.000001901 -0.000000004 43 1 0.000000687 0.000002024 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000049 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 3.27D-11 DEPred=-4.00D-12 R=-8.18D+00 Trust test=-8.18D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.87059062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66655 0.33345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00900 D92 -3.12039 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.475711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728655 5.240377 7.314404 2 9 0 -1.080635 8.017123 3.887044 3 9 0 3.943627 9.708290 4.068819 4 8 0 3.113788 5.632456 4.849635 5 1 0 3.281582 5.418361 3.910202 6 7 0 5.204490 7.488157 0.927150 7 7 0 4.347995 6.049861 2.433568 8 7 0 4.956665 7.084280 3.061642 9 7 0 2.067648 7.504421 8.474064 10 7 0 -0.542253 9.411728 15.372965 11 6 0 4.520733 6.341029 1.156771 12 6 0 5.456268 7.929043 2.149063 13 6 0 4.961088 7.153274 4.512936 14 6 0 3.563060 6.915935 5.054265 15 6 0 2.450679 8.030462 4.956291 16 6 0 1.092903 7.559641 4.618239 17 6 0 0.153879 8.435560 4.211392 18 6 0 0.396623 9.854072 4.352630 19 6 0 1.686393 10.264980 4.332931 20 6 0 2.694092 9.394446 4.473630 21 6 0 3.120430 7.537255 6.307380 22 6 0 2.339130 6.871193 7.369672 23 6 0 1.068079 5.464909 8.880169 24 6 0 1.346615 6.719934 9.346405 25 6 0 0.942620 7.281764 10.650060 26 6 0 0.409659 6.470468 11.659760 27 6 0 0.024030 7.013112 12.874836 28 6 0 0.173758 8.386761 13.098837 29 6 0 0.711738 9.207174 12.101239 30 6 0 1.091756 8.653227 10.888891 31 6 0 -0.222128 8.953571 14.356538 32 1 0 4.140521 5.702657 0.372650 33 1 0 5.982670 8.833413 2.414475 34 1 0 0.856269 6.508241 4.715161 35 1 0 -0.442565 10.492147 4.624868 36 1 0 3.766625 8.309339 6.712135 37 1 0 0.510251 4.672834 9.357722 38 1 0 0.302033 5.402374 11.507436 39 1 0 -0.386323 6.377716 13.651213 40 1 0 0.828361 10.270513 12.276917 41 1 0 1.508736 9.282374 10.111810 42 1 0 5.361602 8.118901 4.807337 43 1 0 5.603854 6.362626 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229649 0.000000 3 F 5.949972 5.304365 0.000000 4 O 2.854366 4.920001 4.232107 0.000000 5 H 3.745912 5.077700 4.343610 0.978022 0.000000 6 N 7.611239 6.967322 4.048314 4.816695 4.108555 7 N 5.598103 5.954219 4.027612 2.744972 1.927816 8 N 5.648541 6.164452 2.987654 2.949730 2.510227 9 N 2.566247 5.587065 5.270913 4.211312 5.162763 10 N 9.354015 11.582796 12.165311 11.763928 12.726493 11 C 6.850079 6.452829 4.489045 4.014824 3.157244 12 C 6.914099 6.764571 3.023122 4.249072 3.759573 13 C 4.685726 6.135177 2.785781 2.416355 2.488764 14 C 3.358685 4.913138 2.985495 1.375150 1.905476 15 C 3.723787 3.689667 2.414872 2.490286 2.933900 16 C 3.612821 2.338419 3.611811 2.802065 3.142724 17 C 4.724172 1.343247 4.000295 4.126235 4.356229 18 C 5.642038 2.402799 3.561325 5.045002 5.309827 19 C 5.842739 3.592787 2.339821 4.874907 5.119867 20 C 5.124291 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872088 3.225244 2.398609 3.203458 22 C 1.742210 5.013645 4.638875 2.912928 3.868704 23 C 1.714175 6.005170 7.030231 4.523074 5.440803 24 C 2.542454 6.113826 6.597549 4.952418 5.915276 25 C 3.988949 7.097373 7.629338 6.409299 7.373513 26 C 4.704784 8.064008 8.977461 7.375119 8.331298 27 C 6.080028 9.110913 10.008654 8.709573 9.670550 28 C 6.765878 9.304153 9.874187 9.180376 10.144012 29 C 6.299476 8.491279 8.672716 8.434110 9.383618 30 C 4.982985 7.358653 7.467242 7.048850 7.997612 31 C 8.196646 10.546292 11.124759 10.608456 11.571500 32 H 7.363338 6.705832 5.453945 4.593746 3.651420 33 H 7.417268 7.261202 2.767663 4.940305 4.603873 34 H 3.020695 2.591158 4.493312 2.425176 2.778118 35 H 6.287201 2.660312 4.490245 6.026174 6.334298 36 H 3.732905 5.618047 2.995917 3.325779 4.055101 37 H 2.445764 6.606324 8.069473 5.293594 6.157237 38 H 4.432044 8.174292 9.334620 7.230852 8.160633 39 H 6.776564 9.925156 11.030116 9.501261 10.452808 40 H 7.123155 8.894493 8.797378 9.049821 9.978156 41 H 4.920527 6.859549 6.529000 6.602165 7.518878 42 H 5.269686 6.508434 2.254378 3.352143 3.524805 43 H 4.697673 6.961450 3.828027 2.595567 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149574 0.000000 10 N 15.665464 14.235331 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188094 14.596308 13 C 3.609605 2.432524 1.452940 4.917910 12.382553 14 C 4.478260 2.869540 2.437421 3.778571 11.382361 15 C 4.910352 3.726489 3.280994 3.577451 10.925778 16 C 5.525794 4.200934 4.192567 3.977507 11.034858 17 C 6.098565 5.142259 5.120023 4.764442 11.225784 18 C 6.359800 5.811037 5.489297 5.029851 11.069098 19 C 5.629130 5.334691 4.735790 4.991495 11.295010 20 C 4.744845 4.252469 3.528429 4.468568 11.369685 21 C 5.769974 4.327317 3.756563 2.409138 9.955587 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256630 7.183225 2.307308 7.767042 24 C 9.292859 7.566015 7.256959 1.377057 6.865348 25 C 10.617962 8.979137 8.586946 2.459720 5.389566 26 C 11.798941 10.040419 9.745751 3.737197 4.831670 27 C 13.031118 11.342160 10.983384 4.876941 3.509228 28 C 13.200974 11.689025 11.194549 5.074826 2.595166 29 C 12.165530 10.800687 10.209819 4.230160 3.509776 30 C 10.840123 9.427252 8.869326 2.846666 4.832414 31 C 14.558299 13.094837 12.565382 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146053 33 H 2.151142 3.228110 2.128609 7.335682 14.520039 34 H 5.849470 4.196180 4.458609 4.072980 11.134401 35 H 7.388255 6.890948 6.573349 5.481240 10.802724 36 H 6.017296 4.873332 4.030269 2.576588 9.736101 37 H 10.051691 8.035446 8.076280 3.350258 7.729685 38 H 11.845971 9.956110 9.789068 4.091130 5.632943 39 H 13.942455 12.180181 11.882162 5.839033 3.491987 40 H 12.478350 11.273564 10.588497 4.863002 3.493080 41 H 10.061600 8.801473 8.150136 2.481071 5.648278 42 H 3.934257 3.308037 2.069267 4.967153 12.172074 43 H 4.155991 2.792321 2.085212 5.150375 12.513607 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644961 4.113925 2.695956 1.577707 0.000000 16 C 5.021633 5.027150 3.890897 2.589624 1.476315 17 C 5.726010 5.711838 4.984421 3.826514 2.448320 18 C 6.289934 5.844779 5.306067 4.376215 2.812313 19 C 5.789548 4.943464 4.520923 3.906188 2.442495 20 C 4.864312 3.896233 3.188051 2.689844 1.467196 21 C 5.469971 4.785524 2.599134 1.467057 1.586588 22 C 6.606104 6.171738 3.887824 2.619373 2.679693 23 C 8.505250 8.404519 6.089238 4.792489 4.887787 24 C 8.791399 8.375734 6.051002 4.834616 4.712700 25 C 10.188740 9.646706 7.336818 6.189786 5.937490 26 C 11.279648 10.865038 8.500519 7.333140 7.178846 27 C 12.569212 12.057792 9.711620 8.584609 8.344278 28 C 12.872224 12.166017 9.907458 8.852448 8.462409 29 C 11.937530 11.099099 8.936321 7.939752 7.447070 30 C 10.574417 9.795815 7.607522 6.570265 6.118026 31 C 14.267233 13.502454 11.269574 10.247530 9.816346 32 H 1.080243 3.137455 4.463136 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110617 5.455596 4.160109 2.758247 2.217531 35 H 7.341241 6.891687 6.352958 5.386902 3.813214 36 H 5.941801 4.880691 2.756757 2.175212 2.211894 37 H 9.280218 9.329027 7.030967 5.733314 5.866134 38 H 11.216718 10.978585 8.584607 7.387055 7.378416 39 H 13.423548 12.993919 10.616233 9.476013 9.294182 40 H 12.358483 11.378639 9.331453 8.420123 7.825682 41 H 9.895270 8.989987 6.913697 5.949709 5.388313 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904380 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741730 4.075268 3.659972 2.644535 22 C 3.097971 4.146962 4.666201 4.600614 3.857443 23 C 4.748954 5.608744 6.341468 6.640810 6.123950 24 C 4.808849 5.543857 5.971859 6.149611 5.719497 25 C 6.040088 6.588612 6.824405 7.025588 6.758652 26 C 7.157942 7.707477 8.052521 8.349299 8.087567 27 C 8.343415 8.780403 8.990988 9.289899 9.131279 28 C 8.570268 8.887601 8.871234 9.091582 9.042218 29 C 7.671697 7.947093 7.781948 7.900349 7.883224 30 C 6.365297 6.746554 6.681912 6.777311 6.653756 31 C 9.925059 10.165319 10.063395 10.287611 10.313611 32 H 5.546295 6.172359 6.862307 6.520840 5.704340 33 H 5.512612 6.112447 6.000175 4.918115 3.920411 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395633 4.394357 3.716518 2.709002 37 H 5.579950 6.385125 7.204796 7.609464 7.135625 38 H 7.262252 7.902811 8.427206 8.776953 8.434039 39 H 9.229284 9.676609 9.957997 10.307150 10.139904 40 H 8.128601 8.299077 7.946958 7.990192 8.070919 41 H 5.772352 6.112910 5.893368 5.864513 5.762526 42 H 4.309330 5.251267 5.279071 4.282275 2.975565 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319071 9.048442 9.453520 10.878662 33 H 5.002715 6.455979 8.792339 8.602991 9.779293 34 H 2.953042 3.062195 4.298918 4.661939 5.985718 35 H 4.925157 5.327578 6.757423 6.302672 6.966222 36 H 1.085130 2.130342 4.480324 3.914337 4.953601 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288216 4.840277 2.737383 2.738096 2.162764 39 H 8.220324 6.865083 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485163 3.744686 4.035364 2.679222 2.147706 42 H 2.758857 4.154235 6.485828 6.219354 7.373304 43 H 3.083155 4.120394 6.095777 6.160564 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597626 12.712120 11.339848 33 H 11.050667 12.175304 12.169574 11.034302 9.786175 34 H 6.959047 8.217530 8.618624 7.865067 6.539981 35 H 8.148000 8.965678 8.753323 7.673311 6.706248 36 H 6.255370 7.325715 7.328345 6.259463 4.971767 37 H 2.922496 4.252458 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736374 9.784397 8.718175 7.449992 43 H 8.519368 9.748358 10.033712 9.152549 7.834461 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458336 4.167037 0.000000 34 H 10.004935 5.503879 6.081083 0.000000 35 H 9.855010 7.875611 6.994346 4.191257 0.000000 36 H 8.646506 6.864667 4.863681 3.962579 5.180601 37 H 6.621876 9.745302 9.770695 5.004180 7.561229 38 H 4.582916 11.781664 11.257158 6.903992 8.592436 39 H 2.675719 14.045221 13.147578 9.022976 9.920011 40 H 2.676319 13.173734 11.220513 8.446042 7.760041 41 H 4.595836 10.704761 8.914405 6.102897 5.947913 42 H 11.093328 5.195741 2.573333 4.785473 6.273273 43 H 11.398808 4.810915 3.530608 4.753725 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591566 2.279661 0.000000 39 H 8.314382 4.705797 2.453753 0.000000 40 H 6.591388 6.321147 4.956601 4.303256 0.000000 41 H 4.195551 4.776346 4.296313 4.955367 2.475281 42 H 2.491681 7.491128 8.824402 10.690393 8.998574 43 H 3.228089 6.971484 8.519740 10.598533 9.611457 41 42 43 41 H 0.000000 42 H 6.658504 0.000000 43 H 7.237137 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204491064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862997447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000020 0.000023 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1699 218. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000000294 -0.000000132 2 9 -0.000000237 -0.000001653 0.000000093 3 9 -0.000001264 0.000001133 0.000000158 4 8 0.000001003 0.000000475 -0.000000249 5 1 0.000001132 0.000000749 -0.000000075 6 7 0.000000174 0.000001988 -0.000000255 7 7 0.000000807 0.000001504 0.000000038 8 7 0.000000328 0.000001640 -0.000000078 9 7 0.000000014 -0.000000086 0.000000117 10 7 -0.000000887 -0.000001945 0.000000145 11 6 0.000000651 0.000001753 -0.000000010 12 6 -0.000000474 0.000002046 0.000000010 13 6 0.000000276 0.000001635 -0.000000076 14 6 0.000000619 0.000001268 0.000000003 15 6 -0.000000360 0.000000057 -0.000000061 16 6 0.000000072 -0.000000464 0.000000013 17 6 -0.000000603 -0.000000872 -0.000000046 18 6 -0.000001381 -0.000000935 0.000000123 19 6 -0.000001294 -0.000000132 0.000000175 20 6 -0.000001032 0.000000485 0.000000031 21 6 -0.000000031 0.000000527 0.000000139 22 6 0.000000481 0.000000026 -0.000000097 23 6 0.000001221 -0.000000682 -0.000000082 24 6 0.000000514 -0.000000601 -0.000000031 25 6 0.000000218 -0.000000863 -0.000000039 26 6 0.000000647 -0.000001236 -0.000000075 27 6 0.000000344 -0.000001630 -0.000000018 28 6 -0.000000329 -0.000001419 0.000000034 29 6 -0.000000807 -0.000001007 0.000000062 30 6 -0.000000528 -0.000000844 0.000000060 31 6 -0.000000835 -0.000001693 0.000000126 32 1 0.000001005 0.000001459 -0.000000103 33 1 -0.000000760 0.000002353 0.000000026 34 1 0.000000580 -0.000000655 -0.000000035 35 1 -0.000001642 -0.000001332 0.000000192 36 1 -0.000000434 0.000000948 -0.000000016 37 1 0.000001685 -0.000001045 -0.000000170 38 1 0.000001212 -0.000001237 -0.000000089 39 1 0.000000708 -0.000001770 -0.000000050 40 1 -0.000001419 -0.000001034 0.000000166 41 1 -0.000000910 -0.000000534 0.000000131 42 1 -0.000000311 0.000001880 0.000000020 43 1 0.000000620 0.000002038 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000052 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities 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= 1.59D-10 DEPred=-3.48D-11 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.23576889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50772 0.49228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.655748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240392 7.314392 2 9 0 -1.080647 8.017086 3.887018 3 9 0 3.943596 9.708295 4.068793 4 8 0 3.113799 5.632459 4.849642 5 1 0 3.281597 5.418362 3.910211 6 7 0 5.204522 7.488152 0.927160 7 7 0 4.348015 6.049865 2.433581 8 7 0 4.956676 7.084290 3.061653 9 7 0 2.067638 7.504428 8.474063 10 7 0 -0.542204 9.411718 15.372990 11 6 0 4.520767 6.341023 1.156783 12 6 0 5.456285 7.929048 2.149073 13 6 0 4.961086 7.153294 4.512946 14 6 0 3.563056 6.915945 5.054266 15 6 0 2.450665 8.030457 4.956275 16 6 0 1.092894 7.559623 4.618216 17 6 0 0.153862 8.435533 4.211370 18 6 0 0.396593 9.854048 4.352613 19 6 0 1.686359 10.264966 4.332915 20 6 0 2.694066 9.394443 4.473610 21 6 0 3.120409 7.537268 6.307374 22 6 0 2.339111 6.871204 7.369666 23 6 0 1.068057 5.464921 8.880160 24 6 0 1.346604 6.719941 9.346402 25 6 0 0.942619 7.281767 10.650062 26 6 0 0.409615 6.470478 11.659745 27 6 0 0.023999 7.013118 12.874826 28 6 0 0.173783 8.386758 13.098851 29 6 0 0.711805 9.207164 12.101271 30 6 0 1.091809 8.653220 10.888917 31 6 0 -0.222090 8.953564 14.356558 32 1 0 4.140565 5.702645 0.372663 33 1 0 5.982681 8.833422 2.414484 34 1 0 0.856271 6.508220 4.715134 35 1 0 -0.442601 10.492115 4.624854 36 1 0 3.766592 8.309362 6.712129 37 1 0 0.510228 4.672845 9.357712 38 1 0 0.301942 5.402392 11.507403 39 1 0 -0.386388 6.377727 13.651190 40 1 0 0.828471 10.270495 12.276966 41 1 0 1.508821 9.282363 10.111850 42 1 0 5.361587 8.118928 4.807345 43 1 0 5.603857 6.362656 4.907869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229622 0.000000 3 F 5.949972 5.304361 0.000000 4 O 2.854367 4.920006 4.232107 0.000000 5 H 3.745910 5.077704 4.343607 0.978021 0.000000 6 N 7.611243 6.967344 4.048311 4.816699 4.108560 7 N 5.598104 5.954226 4.027603 2.744972 1.927817 8 N 5.648545 6.164463 2.987652 2.949732 2.510231 9 N 2.566247 5.587083 5.270925 4.211311 5.162762 10 N 9.354017 11.582852 12.165329 11.763928 12.726494 11 C 6.850080 6.452844 4.489036 4.014827 3.157247 12 C 6.914104 6.764590 3.023123 4.249075 3.759577 13 C 4.685732 6.135182 2.785783 2.416356 2.488767 14 C 3.358688 4.913141 2.985496 1.375151 1.905476 15 C 3.723778 3.689668 2.414873 2.490284 2.933895 16 C 3.612805 2.338419 3.611808 2.802066 3.142721 17 C 4.724147 1.343247 4.000292 4.126238 4.356231 18 C 5.642010 2.402799 3.561324 5.045004 5.309829 19 C 5.842717 3.592785 2.339821 4.874907 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872086 3.225251 2.398609 3.203458 22 C 1.742210 5.013644 4.638881 2.912928 3.868703 23 C 1.714175 6.005160 7.030236 4.523075 5.440802 24 C 2.542454 6.113837 6.597560 4.952418 5.915276 25 C 3.988949 7.097399 7.629352 6.409299 7.373513 26 C 4.704784 8.064004 8.977474 7.375119 8.331297 27 C 6.080028 9.110922 10.008669 8.709573 9.670550 28 C 6.765879 9.304199 9.874204 9.180376 10.144013 29 C 6.299477 8.491355 8.672734 8.434109 9.383620 30 C 4.982987 7.358724 7.467259 7.048849 7.997613 31 C 8.196648 10.546344 11.124777 10.608455 11.571501 32 H 7.363337 6.705846 5.453935 4.593748 3.651422 33 H 7.417274 7.261223 2.767672 4.940309 4.603878 34 H 3.020685 2.591159 4.493308 2.425176 2.778111 35 H 6.287165 2.660314 4.490246 6.026173 6.334299 36 H 3.732909 5.618043 2.995926 3.325779 4.055102 37 H 2.445764 6.606310 8.069476 5.293593 6.157236 38 H 4.432043 8.174255 9.334633 7.230853 8.160633 39 H 6.776564 9.925147 11.030131 9.501261 10.452807 40 H 7.123157 8.894595 8.797397 9.049820 9.978158 41 H 4.920530 6.859650 6.529018 6.602164 7.518881 42 H 5.269693 6.508437 2.254384 3.352144 3.524807 43 H 4.697685 6.961455 3.828030 2.595567 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618406 6.149572 0.000000 10 N 15.665470 14.235330 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400110 12 C 1.323194 2.200122 1.340159 7.188096 14.596306 13 C 3.609606 2.432524 1.452940 4.917904 12.382537 14 C 4.478262 2.869538 2.437422 3.778571 11.382359 15 C 4.910356 3.726483 3.280994 3.577463 10.925799 16 C 5.525802 4.200930 4.192570 3.977527 11.034897 17 C 6.098585 5.142263 5.120032 4.764456 11.225828 18 C 6.359825 5.811044 5.489307 5.029856 11.069133 19 C 5.629150 5.334694 4.735798 4.991498 11.295034 20 C 4.744854 4.252466 3.528432 4.468578 11.369706 21 C 5.769978 4.327316 3.756564 2.409138 9.955585 22 C 7.077929 5.392145 5.045397 1.301677 8.877465 23 C 9.189887 7.256630 7.183227 2.307307 7.767044 24 C 9.292864 7.566015 7.256959 1.377057 6.865349 25 C 10.617968 8.979136 8.586944 2.459720 5.389567 26 C 11.798948 10.040419 9.745754 3.737200 4.831670 27 C 13.031125 11.342160 10.983385 4.876943 3.509229 28 C 13.200980 11.689024 11.194545 5.074826 2.595166 29 C 12.165536 10.800685 10.209810 4.230157 3.509776 30 C 10.840128 9.427250 8.869318 2.846662 4.832415 31 C 14.558306 13.094835 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146063 33 H 2.151142 3.228109 2.128609 7.335686 14.520036 34 H 5.849470 4.196171 4.458607 4.073007 11.134447 35 H 7.388284 6.890956 6.573360 5.481238 10.802758 36 H 6.017300 4.873332 4.030270 2.576582 9.736088 37 H 10.051694 8.035446 8.076282 3.350258 7.729689 38 H 11.845979 9.956112 9.789077 4.091136 5.632943 39 H 13.942462 12.180181 11.882165 5.839036 3.491987 40 H 12.478355 11.273560 10.588484 4.862997 3.493080 41 H 10.061606 8.801470 8.150123 2.481063 5.648277 42 H 3.934257 3.308037 2.069268 4.967145 12.172055 43 H 4.155990 2.792325 2.085213 5.150362 12.513576 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612595 1.517844 0.000000 15 C 4.644960 4.113930 2.695954 1.577705 0.000000 16 C 5.021635 5.027158 3.890898 2.589625 1.476316 17 C 5.726022 5.711855 4.984424 3.826516 2.448320 18 C 6.289951 5.844801 5.306070 4.376214 2.812313 19 C 5.789560 4.943483 4.520924 3.906185 2.442493 20 C 4.864314 3.896243 3.188051 2.689842 1.467197 21 C 5.469972 4.785528 2.599134 1.467058 1.586588 22 C 6.606105 6.171742 3.887823 2.619374 2.679695 23 C 8.505253 8.404523 6.089240 4.792490 4.887786 24 C 8.791403 8.375737 6.050998 4.834616 4.712708 25 C 10.188744 9.646708 7.336810 6.189786 5.937504 26 C 11.279652 10.865044 8.500521 7.333143 7.178853 27 C 12.569216 12.057796 9.711618 8.584610 8.344288 28 C 12.872229 12.166017 9.907445 8.852446 8.462427 29 C 11.937536 11.099095 8.936299 7.939748 7.447096 30 C 10.574423 9.795813 7.607501 6.570261 6.118052 31 C 14.267239 13.502454 11.269559 10.247529 9.816366 32 H 1.080243 3.137455 4.463136 4.870628 5.411467 33 H 3.151358 1.079550 2.875766 4.061989 4.424997 34 H 5.110611 5.455598 4.160109 2.758248 2.217532 35 H 7.341260 6.891710 6.352958 5.386898 3.813212 36 H 5.941802 4.880695 2.756758 2.175212 2.211894 37 H 9.280220 9.329031 7.030969 5.733316 5.866132 38 H 11.216722 10.978596 8.584620 7.387062 7.378415 39 H 13.423551 12.993926 10.616236 9.476016 9.294187 40 H 12.358490 11.378632 9.331423 8.420116 7.825714 41 H 9.895277 8.989980 6.913666 5.949703 5.388347 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904382 3.175896 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741727 4.075259 3.659963 2.644533 22 C 3.097976 4.146960 4.666191 4.600605 3.857443 23 C 4.748954 5.608734 6.341450 6.640796 6.123948 24 C 4.808865 5.543866 5.971857 6.149609 5.719503 25 C 6.040112 6.588632 6.824415 7.025595 6.758663 26 C 7.157949 7.707473 8.052509 8.349291 8.087572 27 C 8.343430 8.780411 8.990986 9.289899 9.131287 28 C 8.570302 8.887637 8.871260 9.091600 9.042236 29 C 7.671748 7.947154 7.781999 7.900383 7.883250 30 C 6.365347 6.746611 6.681959 6.777343 6.653781 31 C 9.925097 10.165359 10.063426 10.287632 10.313631 32 H 5.546295 6.172370 6.862323 6.520851 5.704340 33 H 5.512623 6.112467 6.000201 4.918138 3.920425 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395627 4.394345 3.716506 2.709000 37 H 5.579947 6.385113 7.204776 7.609448 7.135621 38 H 7.262241 7.902783 8.427172 8.776931 8.434036 39 H 9.229288 9.676602 9.957981 10.307141 10.139908 40 H 8.128665 8.299159 7.947032 7.990242 8.070953 41 H 5.772420 6.112994 5.893444 5.864565 5.762561 42 H 4.309331 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872340 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522039 4.950440 3.765441 2.422072 30 C 5.133332 4.137205 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295027 7.319072 9.048443 9.453524 10.878668 33 H 5.002721 6.455984 8.792344 8.602994 9.779295 34 H 2.953048 3.062207 4.298927 4.661963 5.985750 35 H 4.925143 5.327561 6.757396 6.302663 6.966225 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931788 3.482805 1.080098 2.211392 2.943400 38 H 6.288223 4.840283 2.737379 2.738097 2.162765 39 H 8.220328 6.865086 5.070635 4.653124 3.404455 40 H 6.954102 6.157825 5.889757 4.632829 3.404753 41 H 4.485153 3.744681 4.035368 2.679222 2.147706 42 H 2.758857 4.154234 6.485829 6.219349 7.373294 43 H 3.083154 4.120392 6.095778 6.160555 7.452831 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912505 13.227530 13.597635 12.712131 11.339859 33 H 11.050675 12.175310 12.169573 11.034295 9.786169 34 H 6.959062 8.217553 8.618666 7.865124 6.540038 35 H 8.147976 8.965666 8.753346 7.673366 6.706297 36 H 6.255373 7.325715 7.328334 6.259442 4.971746 37 H 2.922493 4.252457 5.282278 5.303565 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736371 9.784381 8.718147 7.449966 43 H 8.519367 9.748350 10.033687 9.152509 7.834423 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458334 4.167036 0.000000 34 H 10.004980 5.503871 6.081089 0.000000 35 H 9.855040 7.875631 6.994373 4.191257 0.000000 36 H 8.646494 6.864668 4.863686 3.962584 5.180582 37 H 6.621880 9.745303 9.770699 5.004186 7.561199 38 H 4.582916 11.781664 11.257173 6.903988 8.592386 39 H 2.675719 14.045223 13.147587 9.022988 9.919983 40 H 2.676320 13.173749 11.220500 8.446111 7.760126 41 H 4.595836 10.704775 8.914393 6.102969 5.947997 42 H 11.093310 5.195740 2.573333 4.785473 6.273270 43 H 11.398779 4.810918 3.530603 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591580 2.279647 0.000000 39 H 8.314386 4.705793 2.453752 0.000000 40 H 6.591359 6.321156 4.956601 4.303257 0.000000 41 H 4.195516 4.776355 4.296313 4.955367 2.475280 42 H 2.491682 7.491129 8.824418 10.690397 8.998535 43 H 3.228089 6.971486 8.519757 10.598534 9.611405 41 42 43 41 H 0.000000 42 H 6.658465 0.000000 43 H 7.237086 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197848586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856355141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000011 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1760 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2367 1962. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001250 -0.000000284 -0.000000154 2 9 -0.000000237 -0.000001670 0.000000049 3 9 -0.000001308 0.000001108 0.000000198 4 8 0.000001096 0.000000565 -0.000000230 5 1 0.000001184 0.000000780 -0.000000058 6 7 0.000000098 0.000002046 -0.000000117 7 7 0.000000921 0.000001352 -0.000000001 8 7 0.000000177 0.000001737 -0.000000144 9 7 0.000000003 -0.000000115 0.000000001 10 7 -0.000000921 -0.000001929 0.000000149 11 6 0.000000562 0.000001717 0.000000049 12 6 -0.000000282 0.000002051 -0.000000001 13 6 0.000000211 0.000001654 -0.000000098 14 6 0.000000428 0.000000938 -0.000000050 15 6 -0.000000264 0.000000360 0.000000005 16 6 -0.000000004 -0.000000434 0.000000032 17 6 -0.000000538 -0.000000960 0.000000058 18 6 -0.000001297 -0.000000947 0.000000128 19 6 -0.000001351 -0.000000130 0.000000098 20 6 -0.000001038 0.000000475 0.000000056 21 6 0.000000013 0.000000512 0.000000023 22 6 0.000000455 0.000000039 -0.000000002 23 6 0.000001281 -0.000000700 -0.000000111 24 6 0.000000495 -0.000000570 -0.000000033 25 6 0.000000204 -0.000000822 -0.000000022 26 6 0.000000668 -0.000001218 -0.000000083 27 6 0.000000352 -0.000001466 0.000000055 28 6 -0.000000354 -0.000001481 0.000000027 29 6 -0.000000854 -0.000001053 0.000000107 30 6 -0.000000559 -0.000000873 0.000000061 31 6 -0.000000763 -0.000001747 0.000000073 32 1 0.000000993 0.000001453 -0.000000109 33 1 -0.000000743 0.000002378 0.000000032 34 1 0.000000575 -0.000000623 -0.000000028 35 1 -0.000001654 -0.000001308 0.000000170 36 1 -0.000000415 0.000000904 -0.000000006 37 1 0.000001651 -0.000001053 -0.000000149 38 1 0.000001279 -0.000001283 -0.000000086 39 1 0.000000758 -0.000001767 -0.000000043 40 1 -0.000001476 -0.000001032 0.000000146 41 1 -0.000000937 -0.000000529 0.000000090 42 1 -0.000000317 0.000001906 0.000000001 43 1 0.000000661 0.000002019 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000882 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 0.000000040 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.82D-12 DEPred=-2.66D-11 R= 6.85D-02 Trust test= 6.85D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.15920752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 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3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.489983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728649 5.240379 7.314404 2 9 0 -1.080626 8.017113 3.887015 3 9 0 3.943634 9.708295 4.068846 4 8 0 3.113790 5.632457 4.849638 5 1 0 3.281588 5.418361 3.910206 6 7 0 5.204475 7.488163 0.927152 7 7 0 4.348001 6.049856 2.433574 8 7 0 4.956663 7.084282 3.061645 9 7 0 2.067646 7.504422 8.474067 10 7 0 -0.542241 9.411725 15.372973 11 6 0 4.520730 6.341028 1.156776 12 6 0 5.456251 7.929051 2.149064 13 6 0 4.961089 7.153275 4.512938 14 6 0 3.563061 6.915937 5.054269 15 6 0 2.450678 8.030463 4.956293 16 6 0 1.092906 7.559640 4.618234 17 6 0 0.153884 8.435554 4.211371 18 6 0 0.396626 9.854067 4.352601 19 6 0 1.686395 10.264980 4.332915 20 6 0 2.694093 9.394447 4.473632 21 6 0 3.120428 7.537256 6.307383 22 6 0 2.339127 6.871194 7.369674 23 6 0 1.068076 5.464910 8.880170 24 6 0 1.346614 6.719934 9.346407 25 6 0 0.942619 7.281763 10.650063 26 6 0 0.409651 6.470469 11.659760 27 6 0 0.024024 7.013112 12.874837 28 6 0 0.173763 8.386759 13.098842 29 6 0 0.711750 9.207171 12.101248 30 6 0 1.091766 8.653224 10.888898 31 6 0 -0.222120 8.953568 14.356544 32 1 0 4.140522 5.702652 0.372657 33 1 0 5.982643 8.833428 2.414475 34 1 0 0.856271 6.508240 4.715163 35 1 0 -0.442568 10.492143 4.624823 36 1 0 3.766621 8.309342 6.712138 37 1 0 0.510248 4.672834 9.357723 38 1 0 0.302016 5.402376 11.507432 39 1 0 -0.386335 6.377716 13.651211 40 1 0 0.828382 10.270508 12.276929 41 1 0 1.508751 9.282371 10.111820 42 1 0 5.361604 8.118902 4.807341 43 1 0 5.603855 6.362627 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229653 0.000000 3 F 5.949965 5.304370 0.000000 4 O 2.854367 4.919995 4.232107 0.000000 5 H 3.745912 5.077692 4.343616 0.978021 0.000000 6 N 7.611234 6.967285 4.048326 4.816690 4.108551 7 N 5.598103 5.954207 4.027629 2.744971 1.927814 8 N 5.648541 6.164435 2.987661 2.949728 2.510224 9 N 2.566248 5.587084 5.270897 4.211312 5.162763 10 N 9.354016 11.582833 12.165292 11.763928 12.726494 11 C 6.850075 6.452802 4.489062 4.014820 3.157240 12 C 6.914095 6.764539 3.023124 4.249067 3.759567 13 C 4.685728 6.135170 2.785777 2.416354 2.488762 14 C 3.358686 4.913135 2.985491 1.375151 1.905477 15 C 3.723786 3.689666 2.414871 2.490287 2.933903 16 C 3.612821 2.338418 3.611814 2.802063 3.142723 17 C 4.724176 1.343247 4.000299 4.126231 4.356224 18 C 5.642046 2.402799 3.561325 5.045000 5.309822 19 C 5.842746 3.592789 2.339821 4.874908 5.119867 20 C 5.124290 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872093 3.225232 2.398609 3.203458 22 C 1.742211 5.013657 4.638863 2.912928 3.868704 23 C 1.714175 6.005185 7.030220 4.523075 5.440803 24 C 2.542454 6.113847 6.597535 4.952419 5.915277 25 C 3.988949 7.097399 7.629323 6.409299 7.373514 26 C 4.704785 8.064030 8.977446 7.375120 8.331298 27 C 6.080029 9.110939 10.008638 8.709574 9.670551 28 C 6.765878 9.304186 9.874169 9.180376 10.144013 29 C 6.299476 8.491317 8.672697 8.434110 9.383619 30 C 4.982986 7.358688 7.467225 7.048850 7.997613 31 C 8.196647 10.546327 11.124741 10.608456 11.571501 32 H 7.363333 6.705805 5.453966 4.593742 3.651417 33 H 7.417262 7.261165 2.767651 4.940299 4.603868 34 H 3.020690 2.591157 4.493316 2.425175 2.778121 35 H 6.287214 2.660311 4.490245 6.026174 6.334294 36 H 3.732906 5.618052 2.995896 3.325779 4.055101 37 H 2.445764 6.606339 8.069462 5.293593 6.157237 38 H 4.432044 8.174307 9.334607 7.230853 8.160634 39 H 6.776565 9.925179 11.030100 9.501262 10.452808 40 H 7.123156 8.894535 8.797358 9.049821 9.978157 41 H 4.920528 6.859588 6.528982 6.602165 7.518879 42 H 5.269689 6.508431 2.254369 3.352143 3.524803 43 H 4.697677 6.961444 3.828021 2.595565 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149573 0.000000 10 N 15.665458 14.235332 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400101 12 C 1.323194 2.200122 1.340159 7.188088 14.596301 13 C 3.609606 2.432523 1.452939 4.917911 12.382552 14 C 4.478256 2.869542 2.437420 3.778571 11.382360 15 C 4.910343 3.726493 3.280993 3.577452 10.925780 16 C 5.525776 4.200933 4.192559 3.977513 11.034869 17 C 6.098533 5.142250 5.120009 4.764459 11.225813 18 C 6.359765 5.811029 5.489282 5.029873 11.069135 19 C 5.629104 5.334689 4.735780 4.991510 11.295032 20 C 4.744835 4.252474 3.528427 4.468569 11.369687 21 C 5.769969 4.327319 3.756562 2.409138 9.955587 22 C 7.077920 5.392147 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183224 2.307307 7.767044 24 C 9.292854 7.566016 7.256958 1.377057 6.865349 25 C 10.617957 8.979137 8.586945 2.459720 5.389567 26 C 11.798937 10.040419 9.745751 3.737198 4.831671 27 C 13.031114 11.342161 10.983384 4.876941 3.509229 28 C 13.200969 11.689026 11.194548 5.074826 2.595166 29 C 12.165524 10.800689 10.209817 4.230160 3.509775 30 C 10.840117 9.427253 8.869324 2.846665 4.832414 31 C 14.558294 13.094838 12.565380 6.476620 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146051 33 H 2.151143 3.228110 2.128609 7.335674 14.520028 34 H 5.849457 4.196182 4.458605 4.072980 11.134406 35 H 7.388217 6.890939 6.573335 5.481271 10.802776 36 H 6.017293 4.873334 4.030269 2.576588 9.736098 37 H 10.051685 8.035445 8.076279 3.350257 7.729687 38 H 11.845967 9.956110 9.789069 4.091131 5.632944 39 H 13.942451 12.180181 11.882162 5.839034 3.491988 40 H 12.478344 11.273565 10.588494 4.863001 3.493079 41 H 10.061595 8.801475 8.150133 2.481069 5.648277 42 H 3.934258 3.308037 2.069268 4.967154 12.172073 43 H 4.155993 2.792315 2.085212 5.150377 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644959 4.113914 2.695957 1.577709 0.000000 16 C 5.021622 5.027131 3.890895 2.589623 1.476314 17 C 5.725988 5.711808 4.984416 3.826513 2.448320 18 C 6.289911 5.844747 5.306063 4.376216 2.812313 19 C 5.789535 4.943438 4.520922 3.906190 2.442497 20 C 4.864310 3.896219 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599135 1.467057 1.586588 22 C 6.606101 6.171733 3.887826 2.619373 2.679693 23 C 8.505246 8.404514 6.089239 4.792489 4.887787 24 C 8.791396 8.375729 6.051003 4.834615 4.712700 25 C 10.188737 9.646700 7.336818 6.189786 5.937491 26 C 11.279645 10.865034 8.500522 7.333140 7.178846 27 C 12.569209 12.057787 9.711622 8.584609 8.344279 28 C 12.872221 12.166011 9.907457 8.852447 8.462410 29 C 11.937528 11.099092 8.936319 7.939750 7.447072 30 C 10.574415 9.795808 7.607521 6.570264 6.118029 31 C 14.267231 13.502448 11.269574 10.247530 9.816348 32 H 1.080243 3.137454 4.463134 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061978 4.424972 34 H 5.110610 5.455583 4.160108 2.758247 2.217530 35 H 7.341215 6.891653 6.352957 5.386905 3.813215 36 H 5.941800 4.880687 2.756759 2.175211 2.211893 37 H 9.280213 9.329022 7.030968 5.733314 5.866133 38 H 11.216715 10.978583 8.584611 7.387056 7.378415 39 H 13.423545 12.993915 10.616236 9.476013 9.294182 40 H 12.358481 11.378631 9.331450 8.420121 7.825686 41 H 9.895268 8.989978 6.913694 5.949708 5.388317 42 H 4.146628 2.666728 1.086057 2.177809 2.916076 43 H 3.904378 3.175903 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741736 4.075277 3.659979 2.644534 22 C 3.097975 4.146973 4.666216 4.600625 3.857443 23 C 4.748958 5.608757 6.341484 6.640822 6.123950 24 C 4.808856 5.543875 5.971881 6.149627 5.719498 25 C 6.040096 6.588634 6.824433 7.025606 6.758653 26 C 7.157947 7.707495 8.052545 8.349314 8.087568 27 C 8.343422 8.780424 8.991016 9.289917 9.131279 28 C 8.570278 8.887627 8.871268 9.091603 9.042220 29 C 7.671710 7.947123 7.781986 7.900373 7.883227 30 C 6.365309 6.746583 6.681948 6.777335 6.653759 31 C 9.925070 10.165346 10.063430 10.287633 10.313614 32 H 5.546287 6.172338 6.862285 6.520829 5.704341 33 H 5.512588 6.112411 6.000136 4.918079 3.920387 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395638 4.394367 3.716526 2.708999 37 H 5.579954 6.385138 7.204813 7.609475 7.135625 38 H 7.262255 7.902824 8.427224 8.776965 8.434038 39 H 9.229289 9.676628 9.958022 10.307166 10.139904 40 H 8.128615 8.299110 7.947000 7.990218 8.070923 41 H 5.772367 6.112943 5.893409 5.864540 5.762531 42 H 4.309329 5.251266 5.279071 4.282276 2.975566 43 H 4.676043 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721048 3.028332 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400068 31 C 8.829925 7.727395 6.620122 5.705394 4.229605 32 H 6.295025 7.319068 9.048437 9.453517 10.878660 33 H 5.002706 6.455972 8.792332 8.602983 9.779285 34 H 2.953040 3.062194 4.298916 4.661939 5.985719 35 H 4.925170 5.327599 6.757447 6.302705 6.966262 36 H 1.085130 2.130343 4.480324 3.914336 4.953600 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288217 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035364 2.679222 2.147706 42 H 2.758860 4.154237 6.485830 6.219355 7.373305 43 H 3.083158 4.120397 6.095779 6.160566 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227523 13.597625 12.712119 11.339847 33 H 11.050661 12.175297 12.169565 11.034290 9.786164 34 H 6.959046 8.217531 8.618627 7.865073 6.539987 35 H 8.148035 8.965718 8.753371 7.673365 6.706299 36 H 6.255371 7.325715 7.328343 6.259460 4.971764 37 H 2.922496 4.252459 5.282276 5.303560 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736376 9.784397 8.718173 7.449991 43 H 8.519372 9.748361 10.033713 9.152547 7.834459 31 32 33 34 35 31 C 0.000000 32 H 15.005006 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004939 5.503874 6.081066 0.000000 35 H 9.855061 7.875586 6.994306 4.191256 0.000000 36 H 8.646504 6.864667 4.863674 3.962577 5.180615 37 H 6.621878 9.745297 9.770688 5.004179 7.561254 38 H 4.582916 11.781660 11.257154 6.903989 8.592464 39 H 2.675719 14.045218 13.147572 9.022975 9.920049 40 H 2.676320 13.173734 11.220500 8.446049 7.760101 41 H 4.595836 10.704761 8.914392 6.102905 5.947969 42 H 11.093328 5.195741 2.573333 4.785473 6.273276 43 H 11.398808 4.810911 3.530616 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591569 2.279659 0.000000 39 H 8.314383 4.705798 2.453753 0.000000 40 H 6.591383 6.321149 4.956601 4.303256 0.000000 41 H 4.195546 4.776348 4.296313 4.955367 2.475281 42 H 2.491684 7.491129 8.824407 10.690396 8.998570 43 H 3.228093 6.971486 8.519747 10.598538 9.611453 41 42 43 41 H 0.000000 42 H 6.658501 0.000000 43 H 7.237134 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9203774017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862280418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000011 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001465 -0.000000184 -0.000000018 2 9 -0.000000271 -0.000001601 0.000000065 3 9 -0.000001106 0.000001177 -0.000000023 4 8 0.000000980 0.000000768 0.000000113 5 1 0.000001175 0.000000745 -0.000000253 6 7 -0.000000197 0.000001929 0.000000138 7 7 0.000000685 0.000001645 -0.000000257 8 7 0.000000396 0.000001770 0.000000139 9 7 0.000000163 -0.000000171 -0.000000000 10 7 -0.000000996 -0.000002002 0.000000051 11 6 0.000000823 0.000001457 -0.000000386 12 6 -0.000000163 0.000002165 -0.000000039 13 6 0.000000248 0.000001711 0.000000069 14 6 0.000000346 0.000000924 0.000000022 15 6 -0.000000298 0.000000089 -0.000000011 16 6 0.000000019 -0.000000590 -0.000000050 17 6 -0.000000463 -0.000000960 0.000000020 18 6 -0.000001186 -0.000000718 0.000000110 19 6 -0.000001770 -0.000000212 0.000000270 20 6 -0.000001007 0.000000390 0.000000090 21 6 0.000000003 0.000000647 -0.000000045 22 6 0.000000358 0.000000120 -0.000000170 23 6 0.000001007 -0.000000725 -0.000000051 24 6 0.000000526 -0.000000660 -0.000000037 25 6 0.000000225 -0.000000988 0.000000014 26 6 0.000000626 -0.000001216 0.000000039 27 6 0.000000402 -0.000001643 -0.000000165 28 6 -0.000000463 -0.000001349 0.000000106 29 6 -0.000000842 -0.000001133 0.000000025 30 6 -0.000000541 -0.000000655 0.000000119 31 6 -0.000000571 -0.000001650 0.000000141 32 1 0.000000993 0.000001431 -0.000000125 33 1 -0.000000717 0.000002335 0.000000025 34 1 0.000000595 -0.000000616 -0.000000066 35 1 -0.000001637 -0.000001367 0.000000181 36 1 -0.000000405 0.000000901 0.000000066 37 1 0.000001638 -0.000001054 -0.000000124 38 1 0.000001220 -0.000001274 -0.000000113 39 1 0.000000697 -0.000001787 -0.000000034 40 1 -0.000001421 -0.000001008 0.000000164 41 1 -0.000000897 -0.000000536 0.000000116 42 1 -0.000000294 0.000001862 0.000000003 43 1 0.000000656 0.000002033 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000069 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -6.82D-12 DEPred=-1.49D-11 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.35602747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38488 0.61512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.501369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728631 5.240388 7.314396 2 9 0 -1.080637 8.017091 3.887006 3 9 0 3.943611 9.708296 4.068817 4 8 0 3.113796 5.632459 4.849642 5 1 0 3.281596 5.418361 3.910211 6 7 0 5.204502 7.488158 0.927159 7 7 0 4.348013 6.049861 2.433580 8 7 0 4.956671 7.084288 3.061652 9 7 0 2.067640 7.504426 8.474065 10 7 0 -0.542211 9.411719 15.372987 11 6 0 4.520755 6.341025 1.156782 12 6 0 5.456269 7.929052 2.149071 13 6 0 4.961087 7.153288 4.512945 14 6 0 3.563058 6.915943 5.054268 15 6 0 2.450668 8.030459 4.956281 16 6 0 1.092899 7.559628 4.618219 17 6 0 0.153871 8.435538 4.211362 18 6 0 0.396604 9.854053 4.352600 19 6 0 1.686371 10.264970 4.332909 20 6 0 2.694075 9.394444 4.473618 21 6 0 3.120414 7.537265 6.307378 22 6 0 2.339115 6.871201 7.369669 23 6 0 1.068061 5.464918 8.880164 24 6 0 1.346606 6.719939 9.346405 25 6 0 0.942619 7.281766 10.650064 26 6 0 0.409624 6.470475 11.659750 27 6 0 0.024006 7.013116 12.874831 28 6 0 0.173779 8.386758 13.098850 29 6 0 0.711792 9.207165 12.101266 30 6 0 1.091799 8.653220 10.888913 31 6 0 -0.222096 8.953564 14.356556 32 1 0 4.140552 5.702646 0.372663 33 1 0 5.982661 8.833429 2.414482 34 1 0 0.856272 6.508226 4.715142 35 1 0 -0.442592 10.492122 4.624830 36 1 0 3.766600 8.309357 6.712133 37 1 0 0.510232 4.672842 9.357716 38 1 0 0.301961 5.402387 11.507411 39 1 0 -0.386374 6.377724 13.651197 40 1 0 0.828449 10.270498 12.276959 41 1 0 1.508804 9.282365 10.111843 42 1 0 5.361593 8.118919 4.807345 43 1 0 5.603856 6.362647 4.907863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854367 4.920001 4.232108 0.000000 5 H 3.745911 5.077698 4.343612 0.978021 0.000000 6 N 7.611238 6.967312 4.048318 4.816695 4.108556 7 N 5.598104 5.954216 4.027616 2.744972 1.927816 8 N 5.648544 6.164448 2.987657 2.949730 2.510228 9 N 2.566247 5.587090 5.270912 4.211311 5.162763 10 N 9.354016 11.582860 12.165312 11.763928 12.726494 11 C 6.850077 6.452822 4.489049 4.014824 3.157244 12 C 6.914100 6.764563 3.023123 4.249071 3.759573 13 C 4.685732 6.135176 2.785781 2.416355 2.488765 14 C 3.358687 4.913138 2.985494 1.375151 1.905476 15 C 3.723780 3.689667 2.414872 2.490285 2.933899 16 C 3.612810 2.338419 3.611811 2.802064 3.142721 17 C 4.724158 1.343247 4.000295 4.126235 4.356227 18 C 5.642024 2.402799 3.561325 5.045001 5.309826 19 C 5.842728 3.592787 2.339821 4.874907 5.119867 20 C 5.124284 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872090 3.225242 2.398609 3.203458 22 C 1.742210 5.013652 4.638872 2.912928 3.868703 23 C 1.714175 6.005174 7.030228 4.523075 5.440803 24 C 2.542454 6.113848 6.597548 4.952418 5.915276 25 C 3.988949 7.097409 7.629339 6.409299 7.373514 26 C 4.704784 8.064021 8.977461 7.375119 8.331298 27 C 6.080028 9.110938 10.008655 8.709573 9.670550 28 C 6.765879 9.304207 9.874188 9.180376 10.144013 29 C 6.299477 8.491357 8.672717 8.434110 9.383620 30 C 4.982986 7.358725 7.467244 7.048849 7.997613 31 C 8.196647 10.546352 11.124761 10.608456 11.571502 32 H 7.363335 6.705824 5.453950 4.593745 3.651420 33 H 7.417268 7.261192 2.767661 4.940304 4.603873 34 H 3.020686 2.591158 4.493312 2.425175 2.778114 35 H 6.287184 2.660312 4.490245 6.026173 6.334296 36 H 3.732908 5.618048 2.995911 3.325779 4.055102 37 H 2.445764 6.606325 8.069469 5.293594 6.157237 38 H 4.432044 8.174278 9.334621 7.230853 8.160633 39 H 6.776564 9.925167 11.030117 9.501261 10.452807 40 H 7.123156 8.894591 8.797379 9.049820 9.978158 41 H 4.920529 6.859644 6.529002 6.602164 7.518881 42 H 5.269692 6.508434 2.254377 3.352144 3.524805 43 H 4.697683 6.961449 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665464 14.235331 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188092 14.596302 13 C 3.609606 2.432523 1.452940 4.917906 12.382541 14 C 4.478259 2.869540 2.437421 3.778571 11.382359 15 C 4.910348 3.726487 3.280993 3.577460 10.925794 16 C 5.525787 4.200930 4.192564 3.977526 11.034893 17 C 6.098557 5.142256 5.120020 4.764463 11.225833 18 C 6.359795 5.811037 5.489295 5.029869 11.069145 19 C 5.629127 5.334692 4.735789 4.991507 11.295040 20 C 4.744844 4.252470 3.528429 4.468575 11.369701 21 C 5.769973 4.327318 3.756563 2.409138 9.955585 22 C 7.077924 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183226 2.307307 7.767044 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586944 2.459720 5.389567 26 C 11.798943 10.040420 9.745753 3.737200 4.831670 27 C 13.031119 11.342161 10.983385 4.876942 3.509229 28 C 13.200975 11.689025 11.194545 5.074826 2.595166 29 C 12.165530 10.800687 10.209811 4.230158 3.509776 30 C 10.840122 9.427252 8.869319 2.846663 4.832414 31 C 14.558300 13.094836 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146059 33 H 2.151142 3.228109 2.128609 7.335679 14.520029 34 H 5.849461 4.196175 4.458605 4.073000 11.134438 35 H 7.388250 6.890947 6.573348 5.481259 10.802781 36 H 6.017296 4.873333 4.030270 2.576583 9.736091 37 H 10.051689 8.035446 8.076281 3.350257 7.729689 38 H 11.845974 9.956112 9.789074 4.091134 5.632943 39 H 13.942457 12.180182 11.882164 5.839035 3.491988 40 H 12.478349 11.273562 10.588486 4.862998 3.493080 41 H 10.061600 8.801472 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172059 43 H 4.155992 2.792320 2.085213 5.150367 12.513585 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644958 4.113921 2.695956 1.577707 0.000000 16 C 5.021627 5.027143 3.890896 2.589624 1.476315 17 C 5.726004 5.711830 4.984420 3.826515 2.448320 18 C 6.289931 5.844773 5.306067 4.376215 2.812313 19 C 5.789548 4.943460 4.520923 3.906187 2.442495 20 C 4.864312 3.896230 3.188051 2.689843 1.467196 21 C 5.469971 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679695 23 C 8.505250 8.404519 6.089240 4.792490 4.887787 24 C 8.791400 8.375733 6.050999 4.834616 4.712706 25 C 10.188741 9.646704 7.336812 6.189786 5.937501 26 C 11.279649 10.865039 8.500521 7.333142 7.178851 27 C 12.569213 12.057792 9.711619 8.584610 8.344286 28 C 12.872226 12.166012 9.907448 8.852446 8.462423 29 C 11.937533 11.099091 8.936304 7.939748 7.447089 30 C 10.574420 9.795808 7.607507 6.570262 6.118046 31 C 14.267236 13.502450 11.269563 10.247529 9.816362 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110608 5.455588 4.160108 2.758248 2.217531 35 H 7.341238 6.891681 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756759 2.175212 2.211894 37 H 9.280217 9.329027 7.030969 5.733315 5.866133 38 H 11.216719 10.978591 8.584618 7.387060 7.378415 39 H 13.423548 12.993921 10.616236 9.476015 9.294186 40 H 12.358487 11.378628 9.331430 8.420117 7.825707 41 H 9.895274 8.989977 6.913674 5.949704 5.388339 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741731 4.075267 3.659970 2.644533 22 C 3.097977 4.146968 4.666204 4.600614 3.857443 23 C 4.748957 5.608746 6.341466 6.640808 6.123949 24 C 4.808865 5.543875 5.971872 6.149620 5.719502 25 C 6.040111 6.588641 6.824430 7.025604 6.758661 26 C 7.157952 7.707487 8.052528 8.349303 8.087571 27 C 8.343431 8.780423 8.991005 9.289910 9.131285 28 C 8.570299 8.887644 8.871274 9.091608 9.042232 29 C 7.671741 7.947155 7.782008 7.900388 7.883244 30 C 6.365340 6.746612 6.681968 6.777348 6.653775 31 C 9.925093 10.165365 10.063439 10.287639 10.313627 32 H 5.546289 6.172353 6.862304 6.520840 5.704340 33 H 5.512604 6.112438 6.000168 4.918108 3.920406 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394355 3.716515 2.708999 37 H 5.579951 6.385125 7.204793 7.609460 7.135622 38 H 7.262247 7.902801 8.427195 8.776946 8.434037 39 H 9.229292 9.676618 9.958003 10.307154 10.139907 40 H 8.128655 8.299155 7.947036 7.990243 8.070945 41 H 5.772409 6.112989 5.893446 5.864565 5.762553 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319070 9.048441 9.453521 10.878665 33 H 5.002713 6.455977 8.792338 8.602988 9.779289 34 H 2.953045 3.062203 4.298924 4.661957 5.985743 35 H 4.925156 5.327579 6.757420 6.302687 6.966250 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219351 7.373297 43 H 3.083156 4.120394 6.095779 6.160559 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597632 12.712127 11.339855 33 H 11.050668 12.175303 12.169567 11.034289 9.786164 34 H 6.959059 8.217548 8.618657 7.865112 6.540025 35 H 8.148007 8.965696 8.753370 7.673384 6.706314 36 H 6.255373 7.325715 7.328336 6.259447 4.971750 37 H 2.922494 4.252458 5.282278 5.303564 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736373 9.784386 8.718154 7.449973 43 H 8.519369 9.748354 10.033695 9.152520 7.834434 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458328 4.167036 0.000000 34 H 10.004970 5.503869 6.081075 0.000000 35 H 9.855063 7.875608 6.994339 4.191257 0.000000 36 H 8.646497 6.864667 4.863680 3.962582 5.180597 37 H 6.621880 9.745301 9.770694 5.004185 7.561224 38 H 4.582916 11.781662 11.257165 6.903989 8.592420 39 H 2.675719 14.045221 13.147580 9.022986 9.920017 40 H 2.676319 13.173744 11.220495 8.446096 7.760138 41 H 4.595836 10.704771 8.914388 6.102953 5.948006 42 H 11.093315 5.195741 2.573333 4.785473 6.273274 43 H 11.398788 4.810915 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591577 2.279650 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591365 6.321154 4.956601 4.303257 0.000000 41 H 4.195524 4.776354 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824415 10.690397 8.998544 43 H 3.228092 6.971487 8.519755 10.598536 9.611419 41 42 43 41 H 0.000000 42 H 6.658475 0.000000 43 H 7.237100 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199377189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857883696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3386 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2777 1242. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000000259 -0.000000084 2 9 -0.000000228 -0.000001631 0.000000066 3 9 -0.000001320 0.000001113 0.000000168 4 8 0.000001044 0.000000598 -0.000000108 5 1 0.000001179 0.000000794 -0.000000119 6 7 -0.000000106 0.000002069 -0.000000073 7 7 0.000000916 0.000001483 -0.000000095 8 7 0.000000243 0.000001694 -0.000000051 9 7 0.000000029 -0.000000093 -0.000000013 10 7 -0.000001007 -0.000001889 0.000000223 11 6 0.000000638 0.000001595 -0.000000071 12 6 -0.000000212 0.000002064 0.000000051 13 6 0.000000313 0.000001708 -0.000000114 14 6 0.000000412 0.000000815 -0.000000024 15 6 -0.000000310 0.000000438 -0.000000061 16 6 0.000000034 -0.000000525 0.000000055 17 6 -0.000000609 -0.000000987 0.000000059 18 6 -0.000001312 -0.000000964 0.000000115 19 6 -0.000001314 -0.000000059 0.000000139 20 6 -0.000000981 0.000000404 0.000000037 21 6 0.000000006 0.000000567 0.000000038 22 6 0.000000403 0.000000032 -0.000000068 23 6 0.000001196 -0.000000713 -0.000000107 24 6 0.000000509 -0.000000625 -0.000000041 25 6 0.000000225 -0.000000876 -0.000000019 26 6 0.000000705 -0.000001253 0.000000026 27 6 0.000000439 -0.000001339 0.000000055 28 6 -0.000000467 -0.000001372 0.000000214 29 6 -0.000001003 -0.000001165 0.000000191 30 6 -0.000000609 -0.000000744 0.000000076 31 6 -0.000000547 -0.000001911 -0.000000315 32 1 0.000000983 0.000001450 -0.000000127 33 1 -0.000000730 0.000002381 0.000000028 34 1 0.000000577 -0.000000620 -0.000000017 35 1 -0.000001693 -0.000001296 0.000000133 36 1 -0.000000401 0.000000905 0.000000020 37 1 0.000001651 -0.000001049 -0.000000139 38 1 0.000001328 -0.000001307 -0.000000082 39 1 0.000000803 -0.000001789 -0.000000053 40 1 -0.000001515 -0.000001031 0.000000099 41 1 -0.000000966 -0.000000521 0.000000063 42 1 -0.000000318 0.000001886 0.000000010 43 1 0.000000648 0.000002023 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000096 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.36D-12 DEPred=-2.50D-11 R= 5.45D-02 Trust test= 5.45D-02 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.30280257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32377 0.67623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.227240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728650 5.240379 7.314403 2 9 0 -1.080634 8.017118 3.887034 3 9 0 3.943625 9.708291 4.068819 4 8 0 3.113789 5.632456 4.849637 5 1 0 3.281585 5.418361 3.910204 6 7 0 5.204490 7.488159 0.927152 7 7 0 4.347998 6.049860 2.433571 8 7 0 4.956666 7.084281 3.061644 9 7 0 2.067646 7.504422 8.474065 10 7 0 -0.542246 9.411726 15.372969 11 6 0 4.520736 6.341028 1.156773 12 6 0 5.456266 7.929045 2.149065 13 6 0 4.961088 7.153275 4.512938 14 6 0 3.563060 6.915936 5.054266 15 6 0 2.450677 8.030461 4.956289 16 6 0 1.092903 7.559639 4.618234 17 6 0 0.153878 8.435556 4.211384 18 6 0 0.396621 9.854069 4.352623 19 6 0 1.686390 10.264978 4.332927 20 6 0 2.694090 9.394446 4.473628 21 6 0 3.120427 7.537257 6.307380 22 6 0 2.339126 6.871195 7.369671 23 6 0 1.068075 5.464911 8.880168 24 6 0 1.346614 6.719935 9.346405 25 6 0 0.942620 7.281764 10.650061 26 6 0 0.409654 6.470469 11.659759 27 6 0 0.024027 7.013112 12.874836 28 6 0 0.173762 8.386761 13.098839 29 6 0 0.711747 9.207173 12.101244 30 6 0 1.091763 8.653226 10.888895 31 6 0 -0.222122 8.953569 14.356541 32 1 0 4.140526 5.702655 0.372653 33 1 0 5.982665 8.833418 2.414477 34 1 0 0.856270 6.508238 4.715156 35 1 0 -0.442569 10.492143 4.624858 36 1 0 3.766620 8.309342 6.712135 37 1 0 0.510247 4.672835 9.357722 38 1 0 0.302022 5.402376 11.507433 39 1 0 -0.386330 6.377717 13.651211 40 1 0 0.828375 10.270510 12.276924 41 1 0 1.508746 9.282373 10.111816 42 1 0 5.361601 8.118903 4.807340 43 1 0 5.603854 6.362628 4.907850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229647 0.000000 3 F 5.949972 5.304365 0.000000 4 O 2.854366 4.920000 4.232107 0.000000 5 H 3.745911 5.077699 4.343611 0.978022 0.000000 6 N 7.611238 6.967316 4.048313 4.816695 4.108555 7 N 5.598104 5.954218 4.027613 2.744973 1.927816 8 N 5.648542 6.164450 2.987655 2.949731 2.510228 9 N 2.566247 5.587072 5.270912 4.211312 5.162763 10 N 9.354015 11.582810 12.165311 11.763928 12.726493 11 C 6.850079 6.452825 4.489045 4.014825 3.157245 12 C 6.914099 6.764566 3.023120 4.249071 3.759573 13 C 4.685727 6.135176 2.785781 2.416355 2.488764 14 C 3.358686 4.913138 2.985495 1.375151 1.905476 15 C 3.723786 3.689667 2.414872 2.490285 2.933900 16 C 3.612820 2.338419 3.611811 2.802064 3.142723 17 C 4.724170 1.343247 4.000295 4.126234 4.356228 18 C 5.642036 2.402799 3.561325 5.045001 5.309826 19 C 5.842737 3.592787 2.339821 4.874907 5.119867 20 C 5.124290 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872089 3.225244 2.398609 3.203458 22 C 1.742210 5.013648 4.638874 2.912928 3.868704 23 C 1.714175 6.005173 7.030230 4.523074 5.440803 24 C 2.542454 6.113833 6.597549 4.952418 5.915276 25 C 3.988949 7.097382 7.629338 6.409299 7.373513 26 C 4.704784 8.064015 8.977461 7.375119 8.331298 27 C 6.080028 9.110921 10.008654 8.709573 9.670550 28 C 6.765878 9.304166 9.874187 9.180376 10.144012 29 C 6.299476 8.491295 8.672716 8.434110 9.383619 30 C 4.982985 7.358668 7.467243 7.048849 7.997612 31 C 8.196646 10.546305 11.124760 10.608455 11.571500 32 H 7.363337 6.705828 5.453946 4.593746 3.651421 33 H 7.417267 7.261196 2.767659 4.940304 4.603873 34 H 3.020695 2.591158 4.493312 2.425175 2.778117 35 H 6.287199 2.660312 4.490245 6.026173 6.334297 36 H 3.732905 5.618048 2.995915 3.325779 4.055102 37 H 2.445764 6.606326 8.069472 5.293593 6.157237 38 H 4.432043 8.174294 9.334620 7.230851 8.160633 39 H 6.776564 9.925162 11.030116 9.501261 10.452807 40 H 7.123155 8.894512 8.797378 9.049821 9.978156 41 H 4.920528 6.859567 6.529000 6.602165 7.518879 42 H 5.269687 6.508434 2.254379 3.352144 3.524805 43 H 4.697675 6.961450 3.828027 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618408 6.149573 0.000000 10 N 15.665463 14.235332 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400104 12 C 1.323194 2.200122 1.340159 7.188092 14.596305 13 C 3.609605 2.432524 1.452940 4.917910 12.382551 14 C 4.478259 2.869540 2.437421 3.778571 11.382361 15 C 4.910348 3.726488 3.280993 3.577454 10.925782 16 C 5.525789 4.200932 4.192565 3.977512 11.034866 17 C 6.098559 5.142257 5.120021 4.764448 11.225795 18 C 6.359795 5.811037 5.489295 5.029855 11.069109 19 C 5.629126 5.334691 4.735789 4.991498 11.295016 20 C 4.744842 4.252470 3.528429 4.468570 11.369689 21 C 5.769973 4.327318 3.756563 2.409138 9.955587 22 C 7.077924 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183225 2.307308 7.767042 24 C 9.292858 7.566016 7.256959 1.377057 6.865348 25 C 10.617961 8.979137 8.586946 2.459720 5.389566 26 C 11.798940 10.040419 9.745751 3.737198 4.831670 27 C 13.031117 11.342160 10.983384 4.876941 3.509228 28 C 13.200973 11.689025 11.194549 5.074826 2.595166 29 C 12.165529 10.800688 10.209818 4.230160 3.509776 30 C 10.840121 9.427253 8.869325 2.846666 4.832414 31 C 14.558298 13.094837 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146054 33 H 2.151142 3.228110 2.128609 7.335680 14.520036 34 H 5.849465 4.196178 4.458607 4.072985 11.134409 35 H 7.388250 6.890948 6.573348 5.481245 10.802737 36 H 6.017295 4.873333 4.030269 2.576587 9.736099 37 H 10.051690 8.035446 8.076281 3.350258 7.729685 38 H 11.845970 9.956110 9.789068 4.091130 5.632943 39 H 13.942454 12.180181 11.882162 5.839033 3.491987 40 H 12.478349 11.273564 10.588495 4.863001 3.493080 41 H 10.061599 8.801474 8.150134 2.481070 5.648277 42 H 3.934257 3.308037 2.069268 4.967152 12.172072 43 H 4.155991 2.792320 2.085212 5.150373 12.513603 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113922 2.695956 1.577707 0.000000 16 C 5.021630 5.027146 3.890897 2.589624 1.476315 17 C 5.726006 5.711832 4.984420 3.826514 2.448320 18 C 6.289931 5.844774 5.306067 4.376215 2.812313 19 C 5.789547 4.943460 4.520923 3.906187 2.442495 20 C 4.864311 3.896230 3.188051 2.689844 1.467196 21 C 5.469971 4.785523 2.599134 1.467057 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679693 23 C 8.505250 8.404518 6.089239 4.792489 4.887788 24 C 8.791399 8.375733 6.051001 4.834616 4.712702 25 C 10.188739 9.646704 7.336817 6.189786 5.937493 26 C 11.279648 10.865037 8.500519 7.333140 7.178848 27 C 12.569212 12.057791 9.711620 8.584609 8.344280 28 C 12.872224 12.166015 9.907456 8.852447 8.462412 29 C 11.937530 11.099096 8.936319 7.939751 7.447074 30 C 10.574418 9.795813 7.607520 6.570265 6.118031 31 C 14.267233 13.502452 11.269572 10.247530 9.816350 32 H 1.080243 3.137455 4.463136 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061984 4.424984 34 H 5.110613 5.455592 4.160108 2.758247 2.217531 35 H 7.341238 6.891682 6.352958 5.386902 3.813214 36 H 5.941801 4.880690 2.756758 2.175212 2.211894 37 H 9.280218 9.329026 7.030967 5.733315 5.866134 38 H 11.216718 10.978585 8.584608 7.387055 7.378417 39 H 13.423547 12.993918 10.616233 9.476013 9.294184 40 H 12.358484 11.378636 9.331450 8.420122 7.825688 41 H 9.895271 8.989984 6.913693 5.949709 5.388318 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659971 2.644534 22 C 3.097973 4.146964 4.666202 4.600614 3.857443 23 C 4.748956 5.608746 6.341469 6.640811 6.123951 24 C 4.808854 5.543863 5.971863 6.149614 5.719499 25 C 6.040094 6.588620 6.824412 7.025592 6.758654 26 C 7.157946 7.707482 8.052525 8.349301 8.087569 27 C 8.343420 8.780410 8.990994 9.289903 9.131281 28 C 8.570275 8.887611 8.871244 9.091588 9.042221 29 C 7.671707 7.947106 7.781960 7.900357 7.883228 30 C 6.365306 6.746566 6.681923 6.777319 6.653760 31 C 9.925067 10.165329 10.063405 10.287617 10.313615 32 H 5.546292 6.172355 6.862304 6.520839 5.704339 33 H 5.512607 6.112440 6.000169 4.918109 3.920406 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395633 4.394357 3.716517 2.709001 37 H 5.579952 6.385127 7.204797 7.609464 7.135625 38 H 7.262254 7.902812 8.427207 8.776953 8.434039 39 H 9.229287 9.676614 9.958001 10.307153 10.139905 40 H 8.128612 8.299093 7.946973 7.990201 8.070924 41 H 5.772364 6.112926 5.893383 5.864523 5.762531 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137207 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319070 9.048442 9.453520 10.878663 33 H 5.002713 6.455977 8.792337 8.602989 9.779291 34 H 2.953043 3.062198 4.298921 4.661944 5.985724 35 H 4.925157 5.327579 6.757424 6.302677 6.966229 36 H 1.085130 2.130342 4.480324 3.914336 4.953600 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219353 7.373303 43 H 3.083156 4.120395 6.095777 6.160563 7.452845 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597627 12.712121 11.339849 33 H 11.050666 12.175302 12.169571 11.034298 9.786172 34 H 6.959052 8.217536 8.618632 7.865077 6.539991 35 H 8.148004 8.965684 8.753334 7.673326 6.706262 36 H 6.255370 7.325715 7.328343 6.259461 4.971764 37 H 2.922496 4.252458 5.282275 5.303559 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736373 9.784395 8.718172 7.449989 43 H 8.519367 9.748357 10.033709 9.152544 7.834457 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458333 4.167037 0.000000 34 H 10.004943 5.503875 6.081078 0.000000 35 H 9.855022 7.875608 6.994340 4.191257 0.000000 36 H 8.646504 6.864667 4.863679 3.962580 5.180600 37 H 6.621876 9.745302 9.770693 5.004183 7.561230 38 H 4.582916 11.781664 11.257157 6.903995 8.592437 39 H 2.675719 14.045221 13.147576 9.022980 9.920016 40 H 2.676319 13.173736 11.220508 8.446053 7.760060 41 H 4.595836 10.704762 8.914401 6.102908 5.947931 42 H 11.093326 5.195741 2.573333 4.785473 6.273274 43 H 11.398805 4.810915 3.530610 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591568 2.279659 0.000000 39 H 8.314382 4.705797 2.453753 0.000000 40 H 6.591384 6.321148 4.956601 4.303256 0.000000 41 H 4.195547 4.776348 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824404 10.690393 8.998569 43 H 3.228091 6.971484 8.519742 10.598533 9.611452 41 42 43 41 H 0.000000 42 H 6.658500 0.000000 43 H 7.237132 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9203743608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862249989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2563 1404. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001243 -0.000000295 -0.000000158 2 9 -0.000000321 -0.000001691 0.000000041 3 9 -0.000001149 0.000001174 0.000000139 4 8 0.000001084 0.000000479 -0.000000222 5 1 0.000001136 0.000000776 -0.000000084 6 7 0.000000127 0.000002025 -0.000000209 7 7 0.000000788 0.000001403 0.000000036 8 7 0.000000278 0.000001703 -0.000000123 9 7 0.000000025 -0.000000093 0.000000027 10 7 -0.000000893 -0.000001924 0.000000181 11 6 0.000000681 0.000001759 0.000000012 12 6 -0.000000372 0.000002022 -0.000000036 13 6 0.000000188 0.000001616 -0.000000025 14 6 0.000000569 0.000001271 -0.000000003 15 6 -0.000000391 -0.000000031 0.000000021 16 6 0.000000031 -0.000000389 0.000000008 17 6 -0.000000382 -0.000000891 0.000000056 18 6 -0.000001378 -0.000000897 0.000000167 19 6 -0.000001495 -0.000000071 0.000000122 20 6 -0.000001051 0.000000376 0.000000081 21 6 -0.000000056 0.000000499 0.000000023 22 6 0.000000466 0.000000045 -0.000000020 23 6 0.000001221 -0.000000727 -0.000000129 24 6 0.000000561 -0.000000545 -0.000000054 25 6 0.000000189 -0.000000848 -0.000000011 26 6 0.000000623 -0.000001261 -0.000000058 27 6 0.000000341 -0.000001515 0.000000020 28 6 -0.000000337 -0.000001418 0.000000076 29 6 -0.000000838 -0.000001040 0.000000139 30 6 -0.000000522 -0.000000821 0.000000058 31 6 -0.000000802 -0.000001764 0.000000007 32 1 0.000001008 0.000001464 -0.000000086 33 1 -0.000000753 0.000002347 0.000000031 34 1 0.000000586 -0.000000588 -0.000000035 35 1 -0.000001599 -0.000001355 0.000000170 36 1 -0.000000440 0.000000931 -0.000000024 37 1 0.000001670 -0.000001054 -0.000000160 38 1 0.000001234 -0.000001247 -0.000000095 39 1 0.000000723 -0.000001772 -0.000000060 40 1 -0.000001424 -0.000001049 0.000000148 41 1 -0.000000908 -0.000000538 0.000000108 42 1 -0.000000311 0.000001898 0.000000010 43 1 0.000000649 0.000002036 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000882 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 0.000000046 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities 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= 4.09D-12 DEPred=-5.23D-11 R=-7.83D-02 Trust test=-7.83D-02 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.14889864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75290 0.24710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.098414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728643 5.240382 7.314401 2 9 0 -1.080628 8.017103 3.887010 3 9 0 3.943627 9.708296 4.068839 4 8 0 3.113793 5.632457 4.849641 5 1 0 3.281591 5.418360 3.910209 6 7 0 5.204481 7.488165 0.927155 7 7 0 4.348005 6.049859 2.433576 8 7 0 4.956666 7.084285 3.061647 9 7 0 2.067645 7.504423 8.474067 10 7 0 -0.542231 9.411724 15.372977 11 6 0 4.520737 6.341029 1.156778 12 6 0 5.456255 7.929054 2.149067 13 6 0 4.961089 7.153280 4.512941 14 6 0 3.563061 6.915939 5.054270 15 6 0 2.450675 8.030461 4.956289 16 6 0 1.092904 7.559634 4.618228 17 6 0 0.153880 8.435546 4.211366 18 6 0 0.396618 9.854060 4.352599 19 6 0 1.686386 10.264976 4.332912 20 6 0 2.694086 9.394445 4.473628 21 6 0 3.120423 7.537259 6.307381 22 6 0 2.339124 6.871196 7.369673 23 6 0 1.068071 5.464913 8.880168 24 6 0 1.346612 6.719935 9.346407 25 6 0 0.942620 7.281764 10.650064 26 6 0 0.409639 6.470472 11.659756 27 6 0 0.024015 7.013114 12.874834 28 6 0 0.173768 8.386759 13.098845 29 6 0 0.711768 9.207169 12.101255 30 6 0 1.091781 8.653222 10.888905 31 6 0 -0.222112 8.953567 14.356548 32 1 0 4.140530 5.702653 0.372659 33 1 0 5.982646 8.833431 2.414478 34 1 0 0.856272 6.508233 4.715155 35 1 0 -0.442577 10.492134 4.624821 36 1 0 3.766613 8.309347 6.712136 37 1 0 0.510242 4.672837 9.357720 38 1 0 0.301992 5.402381 11.507424 39 1 0 -0.386354 6.377721 13.651204 40 1 0 0.828411 10.270504 12.276941 41 1 0 1.508776 9.282368 10.111831 42 1 0 5.361601 8.118907 4.807343 43 1 0 5.603856 6.362633 4.907853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229646 0.000000 3 F 5.949965 5.304369 0.000000 4 O 2.854367 4.919997 4.232108 0.000000 5 H 3.745911 5.077692 4.343616 0.978021 0.000000 6 N 7.611235 6.967289 4.048323 4.816692 4.108553 7 N 5.598104 5.954207 4.027625 2.744972 1.927816 8 N 5.648542 6.164437 2.987660 2.949729 2.510226 9 N 2.566248 5.587088 5.270901 4.211312 5.162763 10 N 9.354016 11.582845 12.165296 11.763928 12.726494 11 C 6.850076 6.452804 4.489058 4.014822 3.157242 12 C 6.914096 6.764543 3.023123 4.249068 3.759570 13 C 4.685730 6.135171 2.785779 2.416354 2.488764 14 C 3.358687 4.913136 2.985492 1.375151 1.905477 15 C 3.723784 3.689666 2.414871 2.490286 2.933901 16 C 3.612817 2.338418 3.611813 2.802063 3.142721 17 C 4.724170 1.343247 4.000298 4.126232 4.356223 18 C 5.642038 2.402799 3.561325 5.045000 5.309822 19 C 5.842739 3.592788 2.339821 4.874908 5.119867 20 C 5.124287 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872092 3.225234 2.398609 3.203458 22 C 1.742211 5.013656 4.638865 2.912928 3.868704 23 C 1.714175 6.005182 7.030221 4.523075 5.440803 24 C 2.542454 6.113849 6.597538 4.952418 5.915276 25 C 3.988949 7.097405 7.629326 6.409299 7.373514 26 C 4.704785 8.064028 8.977449 7.375120 8.331298 27 C 6.080029 9.110939 10.008641 8.709574 9.670551 28 C 6.765879 9.304196 9.874173 9.180376 10.144013 29 C 6.299477 8.491335 8.672701 8.434110 9.383619 30 C 4.982986 7.358705 7.467229 7.048849 7.997612 31 C 8.196647 10.546338 11.124745 10.608456 11.571501 32 H 7.363334 6.705806 5.453961 4.593744 3.651418 33 H 7.417264 7.261170 2.767653 4.940301 4.603870 34 H 3.020689 2.591157 4.493315 2.425175 2.778117 35 H 6.287204 2.660310 4.490245 6.026174 6.334293 36 H 3.732907 5.618051 2.995899 3.325779 4.055102 37 H 2.445764 6.606335 8.069463 5.293594 6.157237 38 H 4.432044 8.174296 9.334610 7.230853 8.160634 39 H 6.776564 9.925175 11.030104 9.501262 10.452808 40 H 7.123156 8.894560 8.797362 9.049820 9.978156 41 H 4.920529 6.859614 6.528986 6.602164 7.518879 42 H 5.269690 6.508433 2.254372 3.352143 3.524804 43 H 4.697680 6.961445 3.828023 2.595565 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149572 0.000000 10 N 15.665458 14.235331 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400102 12 C 1.323194 2.200122 1.340159 7.188088 14.596299 13 C 3.609606 2.432523 1.452940 4.917910 12.382548 14 C 4.478256 2.869541 2.437420 3.778570 11.382359 15 C 4.910342 3.726490 3.280991 3.577456 10.925785 16 C 5.525776 4.200929 4.192559 3.977519 11.034878 17 C 6.098536 5.142249 5.120010 4.764462 11.225821 18 C 6.359770 5.811029 5.489284 5.029873 11.069140 19 C 5.629108 5.334689 4.735782 4.991510 11.295035 20 C 4.744835 4.252472 3.528427 4.468571 11.369691 21 C 5.769970 4.327318 3.756562 2.409138 9.955586 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189878 7.256630 7.183225 2.307308 7.767044 24 C 9.292854 7.566016 7.256958 1.377057 6.865348 25 C 10.617957 8.979137 8.586945 2.459720 5.389567 26 C 11.798938 10.040420 9.745752 3.737199 4.831670 27 C 13.031114 11.342161 10.983385 4.876942 3.509229 28 C 13.200969 11.689025 11.194547 5.074826 2.595166 29 C 12.165524 10.800688 10.209814 4.230159 3.509775 30 C 10.840117 9.427252 8.869321 2.846664 4.832414 31 C 14.558294 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146053 33 H 2.151142 3.228109 2.128609 7.335674 14.520026 34 H 5.849456 4.196178 4.458604 4.072988 11.134418 35 H 7.388222 6.890939 6.573337 5.481270 10.802781 36 H 6.017293 4.873334 4.030269 2.576586 9.736095 37 H 10.051686 8.035446 8.076280 3.350257 7.729688 38 H 11.845969 9.956112 9.789072 4.091132 5.632943 39 H 13.942452 12.180182 11.882164 5.839034 3.491988 40 H 12.478344 11.273563 10.588490 4.862999 3.493079 41 H 10.061594 8.801473 8.150129 2.481067 5.648277 42 H 3.934258 3.308037 2.069268 4.967152 12.172068 43 H 4.155993 2.792317 2.085212 5.150374 12.513600 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644956 4.113914 2.695957 1.577708 0.000000 16 C 5.021621 5.027132 3.890895 2.589624 1.476314 17 C 5.725989 5.711811 4.984417 3.826514 2.448320 18 C 6.289914 5.844752 5.306064 4.376215 2.812313 19 C 5.789536 4.943442 4.520922 3.906189 2.442497 20 C 4.864308 3.896220 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599136 1.467057 1.586588 22 C 6.606101 6.171733 3.887825 2.619373 2.679694 23 C 8.505247 8.404515 6.089240 4.792489 4.887787 24 C 8.791397 8.375729 6.051002 4.834616 4.712703 25 C 10.188738 9.646700 7.336816 6.189786 5.937495 26 C 11.279646 10.865035 8.500522 7.333141 7.178848 27 C 12.569210 12.057788 9.711622 8.584609 8.344281 28 C 12.872222 12.166010 9.907454 8.852447 8.462415 29 C 11.937528 11.099090 8.936314 7.939749 7.447079 30 C 10.574416 9.795806 7.607515 6.570263 6.118036 31 C 14.267232 13.502447 11.269570 10.247529 9.816353 32 H 1.080243 3.137454 4.463135 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061979 4.424973 34 H 5.110607 5.455582 4.160107 2.758247 2.217530 35 H 7.341218 6.891658 6.352957 5.386904 3.813215 36 H 5.941799 4.880688 2.756760 2.175211 2.211893 37 H 9.280215 9.329023 7.030968 5.733315 5.866133 38 H 11.216717 10.978586 8.584615 7.387058 7.378415 39 H 13.423545 12.993917 10.616237 9.476014 9.294183 40 H 12.358482 11.378628 9.331442 8.420119 7.825694 41 H 9.895269 8.989975 6.913685 5.949706 5.388326 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741735 4.075274 3.659976 2.644533 22 C 3.097976 4.146972 4.666213 4.600621 3.857442 23 C 4.748958 5.608754 6.341478 6.640817 6.123949 24 C 4.808860 5.543877 5.971880 6.149625 5.719499 25 C 6.040102 6.588638 6.824433 7.025606 6.758655 26 C 7.157949 7.707492 8.052539 8.349310 8.087568 27 C 8.343425 8.780424 8.991012 9.289914 9.131280 28 C 8.570286 8.887635 8.871272 9.091605 9.042223 29 C 7.671723 7.947137 7.781997 7.900379 7.883233 30 C 6.365322 6.746597 6.681958 6.777340 6.653764 31 C 9.925079 10.165354 10.063435 10.287635 10.313617 32 H 5.546284 6.172338 6.862287 6.520830 5.704339 33 H 5.512591 6.112416 6.000142 4.918085 3.920391 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395636 4.394362 3.716521 2.708998 37 H 5.579953 6.385134 7.204806 7.609469 7.135623 38 H 7.262252 7.902815 8.427213 8.776958 8.434037 39 H 9.229289 9.676624 9.958015 10.307161 10.139904 40 H 8.128632 8.299130 7.947017 7.990228 8.070931 41 H 5.772385 6.112964 5.893427 5.864551 5.762539 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676043 5.872333 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133335 4.137207 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295024 7.319068 9.048439 9.453518 10.878661 33 H 5.002707 6.455972 8.792333 8.602983 9.779285 34 H 2.953042 3.062198 4.298920 4.661946 5.985729 35 H 4.925166 5.327594 6.757439 6.302701 6.966261 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288219 4.840280 2.737382 2.738097 2.162764 39 H 8.220325 6.865085 5.070637 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758860 4.154237 6.485830 6.219354 7.373302 43 H 3.083158 4.120397 6.095780 6.160565 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912500 13.227524 13.597626 12.712121 11.339849 33 H 11.050663 12.175298 12.169564 11.034287 9.786162 34 H 6.959051 8.217537 8.618639 7.865088 6.540002 35 H 8.148026 8.965712 8.753374 7.673377 6.706310 36 H 6.255372 7.325715 7.328341 6.259454 4.971758 37 H 2.922495 4.252458 5.282277 5.303561 4.304205 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736376 9.784393 8.718166 7.449983 43 H 8.519373 9.748361 10.033708 9.152538 7.834450 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004950 5.503870 6.081067 0.000000 35 H 9.855064 7.875588 6.994313 4.191256 0.000000 36 H 8.646501 6.864666 4.863675 3.962578 5.180610 37 H 6.621878 9.745298 9.770689 5.004181 7.561244 38 H 4.582916 11.781661 11.257158 6.903988 8.592449 39 H 2.675719 14.045219 13.147574 9.022978 9.920038 40 H 2.676319 13.173737 11.220495 8.446068 7.760120 41 H 4.595836 10.704763 8.914387 6.102925 5.947990 42 H 11.093323 5.195741 2.573334 4.785473 6.273276 43 H 11.398802 4.810912 3.530615 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591573 2.279655 0.000000 39 H 8.314384 4.705796 2.453753 0.000000 40 H 6.591375 6.321152 4.956601 4.303256 0.000000 41 H 4.195536 4.776351 4.296313 4.955367 2.475280 42 H 2.491684 7.491129 8.824412 10.690397 8.998560 43 H 3.228095 6.971487 8.519753 10.598539 9.611441 41 42 43 41 H 0.000000 42 H 6.658490 0.000000 43 H 7.237121 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9203113064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861619463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1749 1298. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001423 -0.000000249 -0.000000057 2 9 -0.000000184 -0.000001598 0.000000089 3 9 -0.000001301 0.000001079 -0.000000002 4 8 0.000001025 0.000000655 -0.000000015 5 1 0.000001178 0.000000801 -0.000000147 6 7 -0.000000100 0.000001933 0.000000129 7 7 0.000000712 0.000001534 -0.000000203 8 7 0.000000267 0.000001778 0.000000057 9 7 0.000000068 -0.000000145 0.000000062 10 7 -0.000000988 -0.000002006 0.000000015 11 6 0.000000735 0.000001566 -0.000000246 12 6 -0.000000106 0.000002129 -0.000000082 13 6 0.000000249 0.000001706 -0.000000007 14 6 0.000000354 0.000000797 -0.000000066 15 6 -0.000000171 0.000000297 0.000000063 16 6 -0.000000059 -0.000000538 -0.000000093 17 6 -0.000000654 -0.000001062 0.000000032 18 6 -0.000001177 -0.000000692 0.000000123 19 6 -0.000001513 -0.000000347 0.000000249 20 6 -0.000000973 0.000000638 0.000000032 21 6 0.000000020 0.000000657 -0.000000031 22 6 0.000000344 0.000000055 -0.000000131 23 6 0.000001114 -0.000000649 -0.000000062 24 6 0.000000497 -0.000000655 -0.000000018 25 6 0.000000223 -0.000000920 -0.000000011 26 6 0.000000694 -0.000001198 -0.000000051 27 6 0.000000402 -0.000001703 -0.000000095 28 6 -0.000000414 -0.000001456 -0.000000008 29 6 -0.000000826 -0.000001033 -0.000000089 30 6 -0.000000576 -0.000000788 0.000000066 31 6 -0.000000680 -0.000001562 0.000000400 32 1 0.000000981 0.000001435 -0.000000116 33 1 -0.000000693 0.000002350 0.000000040 34 1 0.000000583 -0.000000680 -0.000000064 35 1 -0.000001675 -0.000001339 0.000000227 36 1 -0.000000383 0.000000902 0.000000058 37 1 0.000001652 -0.000001041 -0.000000138 38 1 0.000001292 -0.000001280 -0.000000078 39 1 0.000000754 -0.000001785 0.000000000 40 1 -0.000001492 -0.000000985 0.000000158 41 1 -0.000000957 -0.000000531 0.000000106 42 1 -0.000000297 0.000001902 0.000000002 43 1 0.000000653 0.000002030 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000070 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities 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= -2.41D-11 DEPred=-1.10D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.08558627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37224 0.62776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00001 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000014 0.000004 NO Predicted change in Energy=-2.130550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728640 5.240385 7.314397 2 9 0 -1.080643 8.017106 3.887036 3 9 0 3.943609 9.708292 4.068800 4 8 0 3.113794 5.632457 4.849639 5 1 0 3.281589 5.418361 3.910206 6 7 0 5.204511 7.488152 0.927155 7 7 0 4.348004 6.049864 2.433574 8 7 0 4.956672 7.084285 3.061647 9 7 0 2.067642 7.504425 8.474063 10 7 0 -0.542230 9.411723 15.372976 11 6 0 4.520752 6.341026 1.156777 12 6 0 5.456280 7.929043 2.149068 13 6 0 4.961087 7.153284 4.512941 14 6 0 3.563058 6.915941 5.054265 15 6 0 2.450672 8.030459 4.956281 16 6 0 1.092898 7.559632 4.618226 17 6 0 0.153869 8.435547 4.211384 18 6 0 0.396607 9.854060 4.352628 19 6 0 1.686374 10.264972 4.332927 20 6 0 2.694078 9.394444 4.473619 21 6 0 3.120419 7.537262 6.307376 22 6 0 2.339120 6.871199 7.369668 23 6 0 1.068068 5.464915 8.880164 24 6 0 1.346610 6.719937 9.346403 25 6 0 0.942620 7.281766 10.650061 26 6 0 0.409637 6.470473 11.659752 27 6 0 0.024015 7.013115 12.874831 28 6 0 0.173770 8.386760 13.098843 29 6 0 0.711771 9.207170 12.101254 30 6 0 1.091782 8.653223 10.888903 31 6 0 -0.222109 8.953567 14.356547 32 1 0 4.140544 5.702651 0.372656 33 1 0 5.982681 8.833415 2.414479 34 1 0 0.856270 6.508229 4.715144 35 1 0 -0.442584 10.492130 4.624873 36 1 0 3.766607 8.309352 6.712131 37 1 0 0.510240 4.672839 9.357717 38 1 0 0.301988 5.402383 11.507419 39 1 0 -0.386355 6.377721 13.651201 40 1 0 0.828415 10.270504 12.276941 41 1 0 1.508778 9.282369 10.111829 42 1 0 5.361594 8.118915 4.807341 43 1 0 5.603856 6.362642 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949974 5.304362 0.000000 4 O 2.854366 4.920006 4.232107 0.000000 5 H 3.745910 5.077704 4.343607 0.978021 0.000000 6 N 7.611242 6.967341 4.048311 4.816698 4.108559 7 N 5.598103 5.954226 4.027604 2.744972 1.927817 8 N 5.648543 6.164462 2.987652 2.949732 2.510230 9 N 2.566247 5.587071 5.270922 4.211312 5.162762 10 N 9.354016 11.582818 12.165324 11.763928 12.726493 11 C 6.850080 6.452843 4.489037 4.014826 3.157247 12 C 6.914103 6.764588 3.023123 4.249075 3.759576 13 C 4.685729 6.135181 2.785783 2.416355 2.488767 14 C 3.358687 4.913140 2.985496 1.375151 1.905476 15 C 3.723782 3.689668 2.414873 2.490284 2.933896 16 C 3.612812 2.338419 3.611809 2.802066 3.142722 17 C 4.724157 1.343247 4.000293 4.126238 4.356231 18 C 5.642020 2.402799 3.561324 5.045003 5.309829 19 C 5.842725 3.592785 2.339821 4.874907 5.119867 20 C 5.124286 4.060746 1.350447 3.803958 4.058551 21 C 2.868237 4.872086 3.225250 2.398609 3.203458 22 C 1.742210 5.013642 4.638880 2.912928 3.868703 23 C 1.714175 6.005162 7.030236 4.523074 5.440802 24 C 2.542454 6.113828 6.597558 4.952418 5.915276 25 C 3.988949 7.097382 7.629349 6.409299 7.373513 26 C 4.704784 8.064002 8.977471 7.375119 8.331297 27 C 6.080028 9.110913 10.008665 8.709573 9.670549 28 C 6.765878 9.304171 9.874200 9.180376 10.144012 29 C 6.299476 8.491312 8.672729 8.434110 9.383619 30 C 4.982986 7.358684 7.467255 7.048849 7.997612 31 C 8.196647 10.546312 11.124772 10.608455 11.571500 32 H 7.363338 6.705845 5.453936 4.593747 3.651422 33 H 7.417272 7.261221 2.767671 4.940308 4.603877 34 H 3.020692 2.591159 4.493309 2.425176 2.778113 35 H 6.287177 2.660314 4.490246 6.026173 6.334299 36 H 3.732907 5.618043 2.995925 3.325779 4.055102 37 H 2.445764 6.606314 8.069477 5.293593 6.157236 38 H 4.432043 8.174270 9.334630 7.230852 8.160632 39 H 6.776564 9.925147 11.030127 9.501261 10.452807 40 H 7.123156 8.894539 8.797392 9.049821 9.978156 41 H 4.920529 6.859595 6.529014 6.602165 7.518879 42 H 5.269689 6.508436 2.254383 3.352144 3.524807 43 H 4.697679 6.961455 3.828030 2.595567 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618406 6.149573 0.000000 10 N 15.665469 14.235330 13.682972 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400107 12 C 1.323194 2.200122 1.340159 7.188096 14.596309 13 C 3.609606 2.432524 1.452940 4.917907 12.382545 14 C 4.478262 2.869538 2.437422 3.778571 11.382360 15 C 4.910355 3.726483 3.280994 3.577458 10.925790 16 C 5.525801 4.200931 4.192570 3.977518 11.034878 17 C 6.098582 5.142263 5.120031 4.764446 11.225802 18 C 6.359822 5.811043 5.489306 5.029848 11.069108 19 C 5.629147 5.334694 4.735797 4.991492 11.295017 20 C 4.744853 4.252467 3.528431 4.468573 11.369696 21 C 5.769977 4.327316 3.756564 2.409138 9.955586 22 C 7.077928 5.392145 5.045397 1.301677 8.877465 23 C 9.189886 7.256629 7.183226 2.307308 7.767043 24 C 9.292863 7.566014 7.256959 1.377057 6.865348 25 C 10.617966 8.979136 8.586946 2.459720 5.389567 26 C 11.798946 10.040419 9.745753 3.737199 4.831670 27 C 13.031123 11.342159 10.983385 4.876942 3.509228 28 C 13.200979 11.689024 11.194547 5.074826 2.595166 29 C 12.165534 10.800686 10.209815 4.230159 3.509776 30 C 10.840127 9.427251 8.869322 2.846664 4.832415 31 C 14.558304 13.094835 12.565379 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146058 33 H 2.151142 3.228109 2.128609 7.335686 14.520039 34 H 5.849471 4.196173 4.458608 4.072996 11.134427 35 H 7.388280 6.890955 6.573359 5.481230 10.802729 36 H 6.017299 4.873332 4.030270 2.576585 9.736094 37 H 10.051694 8.035445 8.076281 3.350258 7.729687 38 H 11.845976 9.956111 9.789072 4.091133 5.632943 39 H 13.942460 12.180181 11.882164 5.839035 3.491987 40 H 12.478355 11.273561 10.588491 4.862999 3.493080 41 H 10.061605 8.801471 8.150130 2.481067 5.648277 42 H 3.934257 3.308037 2.069268 4.967149 12.172064 43 H 4.155990 2.792325 2.085213 5.150367 12.513591 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644960 4.113929 2.695955 1.577705 0.000000 16 C 5.021635 5.027158 3.890898 2.589625 1.476316 17 C 5.726021 5.711853 4.984424 3.826516 2.448320 18 C 6.289949 5.844798 5.306069 4.376214 2.812313 19 C 5.789558 4.943480 4.520924 3.906185 2.442493 20 C 4.864313 3.896241 3.188051 2.689843 1.467197 21 C 5.469972 4.785527 2.599134 1.467058 1.586588 22 C 6.606105 6.171741 3.887824 2.619374 2.679694 23 C 8.505252 8.404522 6.089239 4.792490 4.887787 24 C 8.791401 8.375737 6.050999 4.834616 4.712705 25 C 10.188742 9.646708 7.336813 6.189786 5.937498 26 C 11.279650 10.865042 8.500520 7.333142 7.178851 27 C 12.569214 12.057795 9.711619 8.584610 8.344284 28 C 12.872227 12.166018 9.907451 8.852447 8.462420 29 C 11.937533 11.099099 8.936310 7.939750 7.447084 30 C 10.574421 9.795816 7.607512 6.570263 6.118040 31 C 14.267237 13.502455 11.269566 10.247530 9.816358 32 H 1.080243 3.137455 4.463136 4.870628 5.411467 33 H 3.151358 1.079550 2.875766 4.061988 4.424996 34 H 5.110613 5.455599 4.160109 2.758248 2.217532 35 H 7.341258 6.891707 6.352958 5.386898 3.813212 36 H 5.941802 4.880695 2.756758 2.175212 2.211894 37 H 9.280219 9.329030 7.030967 5.733315 5.866133 38 H 11.216720 10.978592 8.584613 7.387058 7.378416 39 H 13.423550 12.993924 10.616234 9.476015 9.294186 40 H 12.358487 11.378637 9.331438 8.420120 7.825700 41 H 9.895274 8.989985 6.913681 5.949706 5.388332 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904382 3.175897 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741727 4.075260 3.659964 2.644534 22 C 3.097973 4.146959 4.666192 4.600605 3.857442 23 C 4.748954 5.608736 6.341454 6.640800 6.123949 24 C 4.808858 5.543859 5.971852 6.149606 5.719501 25 C 6.040101 6.588619 6.824404 7.025587 6.758658 26 C 7.157946 7.707472 8.052508 8.349290 8.087570 27 C 8.343423 8.780404 8.990980 9.289894 9.131283 28 C 8.570286 8.887615 8.871240 9.091586 9.042227 29 C 7.671724 7.947119 7.781966 7.900361 7.883238 30 C 6.365323 6.746579 6.681928 6.777322 6.653769 31 C 9.925079 10.165335 10.063403 10.287616 10.313622 32 H 5.546295 6.172368 6.862321 6.520849 5.704340 33 H 5.512622 6.112464 6.000197 4.918135 3.920423 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395627 4.394346 3.716508 2.709000 37 H 5.579949 6.385116 7.204781 7.609452 7.135623 38 H 7.262247 7.902794 8.427183 8.776938 8.434038 39 H 9.229287 9.676602 9.957982 10.307141 10.139906 40 H 8.128634 8.299114 7.946988 7.990212 8.070937 41 H 5.772387 6.112949 5.893399 5.864534 5.762544 42 H 4.309331 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137207 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229605 32 H 6.295026 7.319071 9.048443 9.453522 10.878666 33 H 5.002720 6.455983 8.792343 8.602994 9.779296 34 H 2.953046 3.062203 4.298925 4.661954 5.985737 35 H 4.925145 5.327562 6.757401 6.302658 6.966213 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288219 4.840280 2.737381 2.738097 2.162764 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758857 4.154235 6.485829 6.219351 7.373299 43 H 3.083154 4.120392 6.095777 6.160558 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227528 13.597631 12.712126 11.339853 33 H 11.050673 12.175309 12.169576 11.034301 9.786175 34 H 6.959058 8.217545 8.618648 7.865099 6.540013 35 H 8.147977 8.965661 8.753322 7.673326 6.706261 36 H 6.255371 7.325714 7.328339 6.259452 4.971756 37 H 2.922495 4.252458 5.282276 5.303561 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736372 9.784389 8.718161 7.449979 43 H 8.519366 9.748353 10.033699 9.152528 7.834441 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458337 4.167036 0.000000 34 H 10.004960 5.503873 6.081089 0.000000 35 H 9.855012 7.875628 6.994369 4.191257 0.000000 36 H 8.646500 6.864668 4.863686 3.962583 5.180585 37 H 6.621878 9.745303 9.770698 5.004186 7.561206 38 H 4.582916 11.781664 11.257167 6.903993 8.592401 39 H 2.675719 14.045223 13.147584 9.022985 9.919986 40 H 2.676319 13.173742 11.220509 8.446080 7.760071 41 H 4.595836 10.704768 8.914402 6.102936 5.947943 42 H 11.093319 5.195741 2.573333 4.785473 6.273271 43 H 11.398792 4.810918 3.530604 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591573 2.279654 0.000000 39 H 8.314384 4.705795 2.453753 0.000000 40 H 6.591373 6.321152 4.956601 4.303257 0.000000 41 H 4.195533 4.776351 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824410 10.690395 8.998554 43 H 3.228089 6.971484 8.519747 10.598532 9.611430 41 42 43 41 H 0.000000 42 H 6.658484 0.000000 43 H 7.237111 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201127661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859634119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000000 -0.000005 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1688 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2790 1348. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000000262 -0.000000151 2 9 -0.000000301 -0.000001703 0.000000014 3 9 -0.000001248 0.000001159 0.000000288 4 8 0.000001081 0.000000579 -0.000000236 5 1 0.000001182 0.000000766 -0.000000067 6 7 -0.000000026 0.000002156 -0.000000176 7 7 0.000001102 0.000001298 0.000000011 8 7 0.000000223 0.000001719 -0.000000172 9 7 0.000000050 -0.000000111 -0.000000040 10 7 -0.000000920 -0.000001893 0.000000214 11 6 0.000000538 0.000001675 0.000000069 12 6 -0.000000345 0.000002061 0.000000084 13 6 0.000000238 0.000001671 -0.000000135 14 6 0.000000495 0.000000975 0.000000036 15 6 -0.000000442 0.000000369 -0.000000057 16 6 0.000000095 -0.000000459 0.000000133 17 6 -0.000000451 -0.000000849 0.000000076 18 6 -0.000001386 -0.000001131 0.000000063 19 6 -0.000001298 0.000000093 0.000000030 20 6 -0.000001064 0.000000244 0.000000146 21 6 0.000000031 0.000000500 -0.000000018 22 6 0.000000437 0.000000042 0.000000012 23 6 0.000001256 -0.000000752 -0.000000118 24 6 0.000000500 -0.000000549 -0.000000051 25 6 0.000000198 -0.000000839 -0.000000015 26 6 0.000000651 -0.000001256 -0.000000027 27 6 0.000000362 -0.000001372 0.000000069 28 6 -0.000000382 -0.000001416 0.000000121 29 6 -0.000000905 -0.000001110 0.000000205 30 6 -0.000000559 -0.000000806 0.000000072 31 6 -0.000000710 -0.000001866 -0.000000178 32 1 0.000000998 0.000001445 -0.000000118 33 1 -0.000000774 0.000002394 0.000000024 34 1 0.000000571 -0.000000575 0.000000001 35 1 -0.000001659 -0.000001297 0.000000081 36 1 -0.000000428 0.000000898 -0.000000014 37 1 0.000001655 -0.000001056 -0.000000143 38 1 0.000001268 -0.000001280 -0.000000098 39 1 0.000000750 -0.000001770 -0.000000068 40 1 -0.000001453 -0.000001051 0.000000133 41 1 -0.000000918 -0.000000532 0.000000083 42 1 -0.000000323 0.000001873 0.000000001 43 1 0.000000645 0.000002017 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000091 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities 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= 3.41D-11 DEPred=-2.13D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.59699437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35881 0.64119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 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0.00000 0.02183 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D94 -0.00641 0.00000 0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 -0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.547629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728675 5.240366 7.314413 2 9 0 -1.080622 8.017155 3.887058 3 9 0 3.943655 9.708286 4.068846 4 8 0 3.113779 5.632453 4.849630 5 1 0 3.281571 5.418361 3.910196 6 7 0 5.204458 7.488162 0.927142 7 7 0 4.347980 6.049855 2.433560 8 7 0 4.956656 7.084271 3.061634 9 7 0 2.067655 7.504416 8.474066 10 7 0 -0.542292 9.411734 15.372947 11 6 0 4.520705 6.341031 1.156763 12 6 0 5.456247 7.929040 2.149055 13 6 0 4.961091 7.153256 4.512928 14 6 0 3.563064 6.915927 5.054266 15 6 0 2.450691 8.030466 4.956304 16 6 0 1.092911 7.559657 4.618255 17 6 0 0.153894 8.435582 4.211404 18 6 0 0.396651 9.854093 4.352639 19 6 0 1.686424 10.264992 4.332942 20 6 0 2.694115 9.394450 4.473646 21 6 0 3.120446 7.537245 6.307386 22 6 0 2.339143 6.871185 7.369677 23 6 0 1.068096 5.464900 8.880176 24 6 0 1.346625 6.719928 9.346408 25 6 0 0.942621 7.281761 10.650059 26 6 0 0.409697 6.470459 11.659773 27 6 0 0.024058 7.013106 12.874845 28 6 0 0.173739 8.386763 13.098826 29 6 0 0.711682 9.207182 12.101214 30 6 0 1.091710 8.653232 10.888870 31 6 0 -0.222158 8.953575 14.356523 32 1 0 4.140486 5.702664 0.372642 33 1 0 5.982650 8.833410 2.414467 34 1 0 0.856267 6.508259 4.715181 35 1 0 -0.442534 10.492176 4.624871 36 1 0 3.766650 8.309321 6.712141 37 1 0 0.510269 4.672825 9.357731 38 1 0 0.302110 5.402360 11.507464 39 1 0 -0.386265 6.377705 13.651234 40 1 0 0.828268 10.270527 12.276877 41 1 0 1.508662 9.282384 10.111778 42 1 0 5.361616 8.118877 4.807333 43 1 0 5.603852 6.362600 4.907829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229672 0.000000 3 F 5.949971 5.304369 0.000000 4 O 2.854365 4.919995 4.232107 0.000000 5 H 3.745912 5.077696 4.343614 0.978021 0.000000 6 N 7.611234 6.967294 4.048318 4.816690 4.108550 7 N 5.598103 5.954213 4.027624 2.744972 1.927814 8 N 5.648538 6.164440 2.987658 2.949729 2.510224 9 N 2.566248 5.587056 5.270899 4.211313 5.162763 10 N 9.354014 11.582758 12.165293 11.763929 12.726493 11 C 6.850076 6.452811 4.489055 4.014821 3.157241 12 C 6.914093 6.764546 3.023119 4.249067 3.759568 13 C 4.685721 6.135171 2.785778 2.416354 2.488762 14 C 3.358684 4.913136 2.985493 1.375150 1.905476 15 C 3.723795 3.689667 2.414871 2.490287 2.933905 16 C 3.612835 2.338419 3.611813 2.802063 3.142726 17 C 4.724194 1.343247 4.000298 4.126231 4.356227 18 C 5.642063 2.402799 3.561325 5.045000 5.309824 19 C 5.842758 3.592788 2.339821 4.874908 5.119867 20 C 5.124299 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872091 3.225237 2.398609 3.203459 22 C 1.742211 5.013649 4.638867 2.912929 3.868705 23 C 1.714175 6.005183 7.030225 4.523074 5.440803 24 C 2.542454 6.113822 6.597538 4.952418 5.915276 25 C 3.988948 7.097358 7.629324 6.409299 7.373513 26 C 4.704784 8.064020 8.977447 7.375118 8.331298 27 C 6.080028 9.110914 10.008639 8.709573 9.670550 28 C 6.765877 9.304123 9.874170 9.180376 10.144011 29 C 6.299474 8.491223 8.672698 8.434111 9.383617 30 C 4.982984 7.358600 7.467226 7.048850 7.997611 31 C 8.196645 10.546257 11.124742 10.608456 11.571500 32 H 7.363337 6.705815 5.453959 4.593743 3.651417 33 H 7.417260 7.261172 2.767648 4.940300 4.603868 34 H 3.020704 2.591157 4.493315 2.425175 2.778124 35 H 6.287233 2.660310 4.490245 6.026175 6.334296 36 H 3.732902 5.618052 2.995904 3.325779 4.055101 37 H 2.445765 6.606341 8.069468 5.293593 6.157237 38 H 4.432044 8.174331 9.334607 7.230850 8.160633 39 H 6.776564 9.925173 11.030102 9.501261 10.452808 40 H 7.123153 8.894415 8.797359 9.049823 9.978155 41 H 4.920526 6.859471 6.528982 6.602166 7.518876 42 H 5.269681 6.508432 2.254372 3.352143 3.524803 43 H 4.697664 6.961445 3.828023 2.595566 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618409 6.149575 0.000000 10 N 15.665457 14.235334 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400099 12 C 1.323194 2.200122 1.340159 7.188089 14.596307 13 C 3.609605 2.432523 1.452939 4.917916 12.382567 14 C 4.478256 2.869542 2.437421 3.778571 11.382363 15 C 4.910344 3.726495 3.280994 3.577443 10.925763 16 C 5.525780 4.200937 4.192563 3.977494 11.034830 17 C 6.098540 5.142255 5.120013 4.764434 11.225755 18 C 6.359770 5.811032 5.489285 5.029851 11.069078 19 C 5.629106 5.334690 4.735782 4.991495 11.294996 20 C 4.744834 4.252474 3.528427 4.468561 11.369669 21 C 5.769969 4.327320 3.756562 2.409139 9.955589 22 C 7.077920 5.392148 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183223 2.307308 7.767041 24 C 9.292852 7.566016 7.256959 1.377057 6.865348 25 C 10.617955 8.979138 8.586948 2.459720 5.389566 26 C 11.798934 10.040418 9.745748 3.737195 4.831670 27 C 13.031111 11.342160 10.983383 4.876939 3.509228 28 C 13.200967 11.689027 11.194553 5.074827 2.595166 29 C 12.165524 10.800691 10.209827 4.230163 3.509776 30 C 10.840116 9.427255 8.869334 2.846669 4.832414 31 C 14.558293 13.094839 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146044 33 H 2.151143 3.228110 2.128609 7.335676 14.520038 34 H 5.849463 4.196187 4.458609 4.072960 11.134366 35 H 7.388222 6.890942 6.573338 5.481246 10.802706 36 H 6.017293 4.873334 4.030268 2.576594 9.736111 37 H 10.051685 8.035445 8.076278 3.350257 7.729681 38 H 11.845962 9.956106 9.789059 4.091124 5.632944 39 H 13.942447 12.180180 11.882158 5.839031 3.491987 40 H 12.478345 11.273568 10.588509 4.863006 3.493080 41 H 10.061595 8.801477 8.150147 2.481077 5.648278 42 H 3.934257 3.308037 2.069268 4.967160 12.172091 43 H 4.155993 2.792316 2.085212 5.150386 12.513632 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612588 1.517844 0.000000 15 C 4.644961 4.113916 2.695957 1.577709 0.000000 16 C 5.021628 5.027136 3.890895 2.589623 1.476315 17 C 5.725995 5.711814 4.984417 3.826513 2.448320 18 C 6.289916 5.844752 5.306064 4.376216 2.812313 19 C 5.789536 4.943440 4.520922 3.906190 2.442497 20 C 4.864310 3.896219 3.188051 2.689845 1.467196 21 C 5.469970 4.785518 2.599134 1.467057 1.586588 22 C 6.606101 6.171733 3.887826 2.619373 2.679691 23 C 8.505247 8.404514 6.089237 4.792488 4.887788 24 C 8.791395 8.375729 6.051005 4.834615 4.712694 25 C 10.188735 9.646702 7.336824 6.189787 5.937481 26 C 11.279644 10.865031 8.500518 7.333137 7.178843 27 C 12.569207 12.057786 9.711622 8.584607 8.344272 28 C 12.872219 12.166014 9.907469 8.852449 8.462395 29 C 11.937524 11.099100 8.936340 7.939755 7.447050 30 C 10.574412 9.795816 7.607541 6.570269 6.118007 31 C 14.267228 13.502453 11.269587 10.247532 9.816332 32 H 1.080243 3.137455 4.463135 4.870628 5.411471 33 H 3.151358 1.079550 2.875767 4.061979 4.424973 34 H 5.110617 5.455588 4.160108 2.758246 2.217531 35 H 7.341220 6.891658 6.352958 5.386905 3.813216 36 H 5.941800 4.880687 2.756757 2.175211 2.211893 37 H 9.280215 9.329022 7.030965 5.733313 5.866136 38 H 11.216714 10.978574 8.584596 7.387048 7.378418 39 H 13.423543 12.993911 10.616230 9.476010 9.294179 40 H 12.358478 11.378644 9.331480 8.420129 7.825658 41 H 9.895264 8.989990 6.913723 5.949716 5.388286 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904378 3.175903 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639045 3.741734 4.075276 3.659980 2.644535 22 C 3.097969 4.146967 4.666212 4.600622 3.857443 23 C 4.748957 5.608756 6.341486 6.640824 6.123953 24 C 4.808840 5.543856 5.971865 6.149616 5.719493 25 C 6.040072 6.588601 6.824403 7.025587 6.758643 26 C 7.157941 7.707486 8.052538 8.349309 8.087565 27 C 8.343408 8.780405 8.990998 9.289905 9.131273 28 C 8.570244 8.887578 8.871220 9.091572 9.042204 29 C 7.671659 7.947049 7.781912 7.900325 7.883204 30 C 6.365259 6.746512 6.681878 6.777289 6.653736 31 C 9.925033 10.165292 10.063377 10.287598 10.313596 32 H 5.546292 6.172345 6.862290 6.520831 5.704341 33 H 5.512592 6.112417 6.000141 4.918082 3.920389 34 H 1.082050 2.112272 3.396658 3.866304 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477820 4.395638 4.394368 3.716528 2.709003 37 H 5.579956 6.385141 7.204817 7.609479 7.135629 38 H 7.262266 7.902841 8.427241 8.776975 8.434042 39 H 9.229285 9.676622 9.958017 10.307163 10.139902 40 H 8.128551 8.299015 7.946903 7.990154 8.070893 41 H 5.772299 6.112845 5.893310 5.864475 5.762498 42 H 4.309329 5.251266 5.279071 4.282276 2.975566 43 H 4.676044 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093787 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133342 4.137210 3.768404 2.486330 1.400068 31 C 8.829927 7.727395 6.620120 5.705393 4.229604 32 H 6.295026 7.319069 9.048439 9.453515 10.878657 33 H 5.002706 6.455972 8.792331 8.602984 9.779288 34 H 2.953037 3.062186 4.298913 4.661922 5.985694 35 H 4.925170 5.327594 6.757450 6.302686 6.966226 36 H 1.085130 2.130344 4.480324 3.914340 4.953607 37 H 4.931788 3.482804 1.080099 2.211391 2.943397 38 H 6.288209 4.840273 2.737387 2.738095 2.162764 39 H 8.220321 6.865081 5.070639 4.653123 3.404455 40 H 6.954117 6.157831 5.889750 4.632829 3.404753 41 H 4.485171 3.744689 4.035359 2.679222 2.147706 42 H 2.758859 4.154237 6.485828 6.219358 7.373312 43 H 3.083157 4.120397 6.095776 6.160572 7.452861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597619 12.712110 11.339838 33 H 11.050657 12.175296 12.169572 11.034304 9.786177 34 H 6.959039 8.217516 8.618592 7.865022 6.539937 35 H 8.148028 8.965697 8.753313 7.673274 6.706214 36 H 6.255367 7.325715 7.328353 6.259481 4.971785 37 H 2.922500 4.252459 5.282271 5.303552 4.304196 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736376 9.784411 8.718200 7.450016 43 H 8.519368 9.748364 10.033733 9.152582 7.834492 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458335 4.167037 0.000000 34 H 10.004901 5.503882 6.081070 0.000000 35 H 9.854995 7.875591 6.994310 4.191257 0.000000 36 H 8.646516 6.864667 4.863674 3.962575 5.180616 37 H 6.621872 9.745299 9.770688 5.004178 7.561259 38 H 4.582916 11.781663 11.257142 6.904000 8.592486 39 H 2.675718 14.045219 13.147567 9.022970 9.920044 40 H 2.676319 13.173723 11.220521 8.445987 7.759979 41 H 4.595837 10.704749 8.914412 6.102839 5.947850 42 H 11.093344 5.195741 2.573333 4.785473 6.273276 43 H 11.398831 4.810912 3.530615 4.753723 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591554 2.279672 0.000000 39 H 8.314377 4.705801 2.453754 0.000000 40 H 6.591412 6.321140 4.956601 4.303256 0.000000 41 H 4.195580 4.776339 4.296312 4.955367 2.475281 42 H 2.491682 7.491126 8.824389 10.690389 8.998607 43 H 3.228091 6.971481 8.519725 10.598531 9.611502 41 42 43 41 H 0.000000 42 H 6.658539 0.000000 43 H 7.237182 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259075 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209800688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868306906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000018 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1699 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1699 218. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001337 -0.000000226 -0.000000078 2 9 -0.000000305 -0.000001643 0.000000070 3 9 -0.000001115 0.000001198 0.000000078 4 8 0.000000999 0.000000537 -0.000000078 5 1 0.000001123 0.000000743 -0.000000177 6 7 0.000000031 0.000001949 -0.000000118 7 7 0.000000662 0.000001580 -0.000000056 8 7 0.000000401 0.000001670 0.000000019 9 7 0.000000095 -0.000000113 0.000000017 10 7 -0.000000936 -0.000001943 0.000000171 11 6 0.000000820 0.000001674 -0.000000183 12 6 -0.000000378 0.000002074 -0.000000071 13 6 0.000000236 0.000001627 0.000000034 14 6 0.000000579 0.000001379 0.000000055 15 6 -0.000000421 -0.000000166 -0.000000027 16 6 0.000000040 -0.000000455 -0.000000049 17 6 -0.000000378 -0.000000917 0.000000004 18 6 -0.000001315 -0.000000806 0.000000150 19 6 -0.000001596 -0.000000160 0.000000240 20 6 -0.000001052 0.000000378 0.000000020 21 6 -0.000000083 0.000000572 0.000000054 22 6 0.000000465 0.000000074 -0.000000123 23 6 0.000001090 -0.000000740 -0.000000083 24 6 0.000000569 -0.000000622 -0.000000051 25 6 0.000000215 -0.000000923 -0.000000006 26 6 0.000000590 -0.000001249 0.000000024 27 6 0.000000367 -0.000001548 -0.000000066 28 6 -0.000000394 -0.000001344 0.000000139 29 6 -0.000000855 -0.000001113 0.000000138 30 6 -0.000000512 -0.000000702 0.000000114 31 6 -0.000000679 -0.000001775 -0.000000102 32 1 0.000001002 0.000001455 -0.000000095 33 1 -0.000000741 0.000002325 0.000000026 34 1 0.000000594 -0.000000599 -0.000000048 35 1 -0.000001615 -0.000001370 0.000000191 36 1 -0.000000449 0.000000929 0.000000002 37 1 0.000001665 -0.000001059 -0.000000148 38 1 0.000001206 -0.000001252 -0.000000107 39 1 0.000000707 -0.000001777 -0.000000066 40 1 -0.000001406 -0.000001043 0.000000151 41 1 -0.000000896 -0.000000537 0.000000120 42 1 -0.000000299 0.000001875 0.000000017 43 1 0.000000632 0.000002043 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000883 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 0.000000064 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities 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= 2.77D-11 DEPred=-2.55D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.30335324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59132 0.40868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 -0.00000 -0.00000 0.00000 -0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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-3.13198 D90 0.02183 -0.00000 -0.00000 -0.00001 -0.00001 0.02182 D91 0.00900 0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 -0.00001 -0.00001 -3.12039 D93 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D94 -0.00641 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00001 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.380399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728620 5.240392 7.314395 2 9 0 -1.080622 8.017070 3.886957 3 9 0 3.943620 9.708304 4.068856 4 8 0 3.113800 5.632460 4.849649 5 1 0 3.281606 5.418359 3.910219 6 7 0 5.204476 7.488174 0.927164 7 7 0 4.348025 6.049856 2.433589 8 7 0 4.956670 7.084293 3.061658 9 7 0 2.067638 7.504426 8.474069 10 7 0 -0.542190 9.411716 15.373001 11 6 0 4.520751 6.341027 1.156790 12 6 0 5.456243 7.929070 2.149076 13 6 0 4.961089 7.153291 4.512952 14 6 0 3.563060 6.915945 5.054275 15 6 0 2.450666 8.030459 4.956282 16 6 0 1.092903 7.559622 4.618208 17 6 0 0.153879 8.435525 4.211326 18 6 0 0.396605 9.854041 4.352552 19 6 0 1.686370 10.264967 4.332884 20 6 0 2.694074 9.394444 4.473620 21 6 0 3.120409 7.537267 6.307381 22 6 0 2.339110 6.871203 7.369672 23 6 0 1.068053 5.464921 8.880165 24 6 0 1.346602 6.719940 9.346408 25 6 0 0.942620 7.281765 10.650069 26 6 0 0.409606 6.470478 11.659748 27 6 0 0.023993 7.013118 12.874831 28 6 0 0.173788 8.386756 13.098860 29 6 0 0.711819 9.207160 12.101283 30 6 0 1.091821 8.653216 10.888928 31 6 0 -0.222082 8.953561 14.356567 32 1 0 4.140554 5.702644 0.372672 33 1 0 5.982619 8.833456 2.414485 34 1 0 0.856277 6.508220 4.715139 35 1 0 -0.442600 10.492110 4.624757 36 1 0 3.766590 8.309362 6.712136 37 1 0 0.510223 4.672845 9.357715 38 1 0 0.301924 5.402393 11.507403 39 1 0 -0.386401 6.377728 13.651191 40 1 0 0.828495 10.270489 12.276982 41 1 0 1.508840 9.282358 10.111864 42 1 0 5.361596 8.118921 4.807353 43 1 0 5.603857 6.362648 4.907867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229638 0.000000 3 F 5.949956 5.304372 0.000000 4 O 2.854368 4.919992 4.232109 0.000000 5 H 3.745911 5.077684 4.343623 0.978021 0.000000 6 N 7.611230 6.967249 4.048329 4.816688 4.108550 7 N 5.598106 5.954194 4.027640 2.744973 1.927817 8 N 5.648544 6.164421 2.987666 2.949729 2.510226 9 N 2.566248 5.587123 5.270890 4.211311 5.162763 10 N 9.354017 11.582925 12.165284 11.763927 12.726495 11 C 6.850073 6.452775 4.489071 4.014820 3.157241 12 C 6.914093 6.764509 3.023121 4.249064 3.759567 13 C 4.685736 6.135165 2.785777 2.416354 2.488762 14 C 3.358689 4.913135 2.985489 1.375151 1.905477 15 C 3.723778 3.689665 2.414870 2.490285 2.933902 16 C 3.612809 2.338418 3.611815 2.802061 3.142718 17 C 4.724163 1.343247 4.000300 4.126229 4.356218 18 C 5.642032 2.402798 3.561325 5.044998 5.309818 19 C 5.842735 3.592790 2.339821 4.874908 5.119867 20 C 5.124280 4.060746 1.350447 3.803958 4.058555 21 C 2.868238 4.872097 3.225224 2.398608 3.203458 22 C 1.742210 5.013670 4.638855 2.912927 3.868703 23 C 1.714175 6.005197 7.030211 4.523075 5.440803 24 C 2.542454 6.113884 6.597528 4.952418 5.915277 25 C 3.988950 7.097455 7.629315 6.409299 7.373515 26 C 4.704785 8.064057 8.977439 7.375120 8.331299 27 C 6.080029 9.110981 10.008631 8.709574 9.670551 28 C 6.765880 9.304266 9.874162 9.180376 10.144014 29 C 6.299478 8.491426 8.672690 8.434109 9.383621 30 C 4.982987 7.358790 7.467218 7.048848 7.997614 31 C 8.196648 10.546414 11.124733 10.608455 11.571502 32 H 7.363330 6.705777 5.453978 4.593742 3.651417 33 H 7.417259 7.261132 2.767638 4.940296 4.603866 34 H 3.020679 2.591156 4.493318 2.425173 2.778114 35 H 6.287200 2.660309 4.490245 6.026173 6.334289 36 H 3.732910 5.618055 2.995881 3.325778 4.055102 37 H 2.445763 6.606348 8.069454 5.293594 6.157237 38 H 4.432044 8.174299 9.334602 7.230855 8.160635 39 H 6.776564 9.925203 11.030093 9.501262 10.452808 40 H 7.123157 8.894670 8.797351 9.049819 9.978158 41 H 4.920530 6.859718 6.528975 6.602163 7.518882 42 H 5.269696 6.508431 2.254367 3.352143 3.524804 43 H 4.697691 6.961439 3.828021 2.595563 2.698117 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172869 6.618410 6.149570 0.000000 10 N 15.665452 14.235332 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400102 12 C 1.323194 2.200122 1.340159 7.188081 14.596288 13 C 3.609606 2.432522 1.452939 4.917907 12.382537 14 C 4.478252 2.869543 2.437419 3.778570 11.382357 15 C 4.910329 3.726492 3.280988 3.577464 10.925799 16 C 5.525753 4.200925 4.192550 3.977540 11.034915 17 C 6.098502 5.142240 5.119996 4.764493 11.225882 18 C 6.359735 5.811021 5.489271 5.029905 11.069203 19 C 5.629083 5.334688 4.735775 4.991530 11.295074 20 C 4.744822 4.252476 3.528424 4.468577 11.369705 21 C 5.769964 4.327320 3.756562 2.409137 9.955584 22 C 7.077915 5.392149 5.045395 1.301677 8.877464 23 C 9.189873 7.256632 7.183225 2.307307 7.767046 24 C 9.292849 7.566018 7.256957 1.377057 6.865349 25 C 10.617952 8.979139 8.586942 2.459720 5.389567 26 C 11.798934 10.040423 9.745754 3.737201 4.831670 27 C 13.031110 11.342163 10.983384 4.876943 3.509229 28 C 13.200963 11.689027 11.194542 5.074826 2.595166 29 C 12.165517 10.800688 10.209806 4.230157 3.509775 30 C 10.840110 9.427253 8.869314 2.846661 4.832414 31 C 14.558288 13.094838 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146057 33 H 2.151142 3.228109 2.128609 7.335663 14.520008 34 H 5.849436 4.196174 4.458596 4.073007 11.134452 35 H 7.388186 6.890930 6.573325 5.481309 10.802866 36 H 6.017289 4.873336 4.030270 2.576581 9.736085 37 H 10.051680 8.035447 8.076280 3.350257 7.729692 38 H 11.845968 9.956116 9.789078 4.091137 5.632943 39 H 13.942448 12.180185 11.882165 5.839037 3.491988 40 H 12.478335 11.273563 10.588478 4.862996 3.493079 41 H 10.061586 8.801474 8.150117 2.481062 5.648276 42 H 3.934259 3.308037 2.069268 4.967149 12.172055 43 H 4.155996 2.792311 2.085212 5.150369 12.513583 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054391 3.612582 1.517844 0.000000 15 C 4.644951 4.113901 2.695958 1.577709 0.000000 16 C 5.021606 5.027111 3.890892 2.589623 1.476314 17 C 5.725966 5.711780 4.984412 3.826513 2.448319 18 C 6.289892 5.844721 5.306062 4.376215 2.812313 19 C 5.789524 4.943418 4.520922 3.906190 2.442499 20 C 4.864305 3.896204 3.188051 2.689843 1.467196 21 C 5.469966 4.785513 2.599138 1.467057 1.586589 22 C 6.606099 6.171727 3.887826 2.619373 2.679696 23 C 8.505245 8.404510 6.089242 4.792490 4.887787 24 C 8.791395 8.375723 6.051000 4.834616 4.712709 25 C 10.188737 9.646693 7.336812 6.189785 5.937505 26 C 11.279645 10.865032 8.500525 7.333143 7.178853 27 C 12.569209 12.057783 9.711621 8.584610 8.344288 28 C 12.872222 12.166000 9.907446 8.852445 8.462428 29 C 11.937529 11.099076 8.936299 7.939745 7.447097 30 C 10.574416 9.795794 7.607501 6.570259 6.118053 31 C 14.267232 13.502436 11.269560 10.247527 9.816367 32 H 1.080243 3.137454 4.463134 4.870627 5.411462 33 H 3.151357 1.079550 2.875768 4.061971 4.424955 34 H 5.110594 5.455564 4.160105 2.758247 2.217530 35 H 7.341194 6.891626 6.352957 5.386905 3.813216 36 H 5.941798 4.880683 2.756762 2.175210 2.211892 37 H 9.280212 9.329019 7.030971 5.733315 5.866132 38 H 11.216716 10.978587 8.584626 7.387063 7.378415 39 H 13.423544 12.993914 10.616241 9.476016 9.294187 40 H 12.358482 11.378611 9.331421 8.420113 7.825715 41 H 9.895270 8.989959 6.913665 5.949700 5.388349 42 H 4.146629 2.666728 1.086057 2.177809 2.916079 43 H 3.904377 3.175908 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446045 0.000000 19 C 2.784333 2.389595 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639050 3.741739 4.075280 3.659981 2.644532 22 C 3.097984 4.146985 4.666225 4.600629 3.857442 23 C 4.748964 5.608766 6.341489 6.640823 6.123947 24 C 4.808878 5.543905 5.971907 6.149641 5.719503 25 C 6.040127 6.588678 6.824474 7.025631 6.758663 26 C 7.157962 7.707516 8.052563 8.349324 8.087571 27 C 8.343444 8.780457 8.991046 9.289934 9.131286 28 C 8.570319 8.887689 8.871328 9.091640 9.042236 29 C 7.671768 7.947209 7.782072 7.900426 7.883251 30 C 6.365366 6.746665 6.682029 6.777385 6.653781 31 C 9.925114 10.165413 10.063496 10.287672 10.313630 32 H 5.546271 6.172316 6.862266 6.520820 5.704338 33 H 5.512565 6.112381 6.000105 4.918052 3.920367 34 H 1.082050 2.112272 3.396658 3.866306 3.430178 35 H 3.310181 2.180883 1.088803 2.160855 3.326624 36 H 3.477823 4.395640 4.394368 3.716524 2.708994 37 H 5.579957 6.385144 7.204815 7.609473 7.135621 38 H 7.262251 7.902818 8.427219 8.776961 8.434035 39 H 9.229301 9.676646 9.958038 10.307175 10.139907 40 H 8.128686 8.299217 7.947109 7.990286 8.070954 41 H 5.772441 6.113050 5.893518 5.864609 5.762563 42 H 4.309330 5.251266 5.279074 4.282280 2.975569 43 H 4.676041 5.872329 6.293940 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295022 7.319066 9.048436 9.453518 10.878663 33 H 5.002698 6.455964 8.792326 8.602974 9.779273 34 H 2.953044 3.062205 4.298926 4.661963 5.985752 35 H 4.925175 5.327610 6.757455 6.302737 6.966314 36 H 1.085130 2.130342 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737379 2.738098 2.162765 39 H 8.220328 6.865087 5.070636 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744681 4.035369 2.679222 2.147706 42 H 2.758863 4.154238 6.485832 6.219352 7.373297 43 H 3.083162 4.120399 6.095784 6.160562 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912499 13.227524 13.597630 12.712127 11.339854 33 H 11.050657 12.175290 12.169548 11.034266 9.786142 34 H 6.959062 8.217554 8.618669 7.865130 6.540043 35 H 8.148060 8.965758 8.753449 7.673475 6.706401 36 H 6.255374 7.325715 7.328332 6.259439 4.971742 37 H 2.922493 4.252458 5.282280 5.303567 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736375 9.784383 8.718147 7.449966 43 H 8.519377 9.748360 10.033695 9.152515 7.834428 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458308 4.167036 0.000000 34 H 10.004983 5.503858 6.081046 0.000000 35 H 9.855145 7.875564 6.994274 4.191256 0.000000 36 H 8.646492 6.864665 4.863667 3.962580 5.180619 37 H 6.621882 9.745296 9.770683 5.004185 7.561257 38 H 4.582915 11.781658 11.257159 6.903985 8.592459 39 H 2.675719 14.045217 13.147569 9.022988 9.920071 40 H 2.676319 13.173744 11.220468 8.446118 7.760241 41 H 4.595836 10.704771 8.914362 6.102976 5.948105 42 H 11.093312 5.195742 2.573334 4.785474 6.273281 43 H 11.398787 4.810909 3.530624 4.753720 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279646 0.000000 39 H 8.314387 4.705794 2.453752 0.000000 40 H 6.591353 6.321158 4.956601 4.303256 0.000000 41 H 4.195510 4.776357 4.296313 4.955367 2.475280 42 H 2.491688 7.491131 8.824424 10.690402 8.998533 43 H 3.228101 6.971492 8.519769 10.598545 9.611409 41 42 43 41 H 0.000000 42 H 6.658464 0.000000 43 H 7.237089 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199067129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857573600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000024 -0.000029 0.000018 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2702 1722. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001492 -0.000000212 -0.000000060 2 9 -0.000000260 -0.000001622 0.000000018 3 9 -0.000001167 0.000001146 -0.000000044 4 8 0.000001095 0.000000810 0.000000159 5 1 0.000001232 0.000000813 -0.000000233 6 7 -0.000000305 0.000001977 0.000000293 7 7 0.000000777 0.000001504 -0.000000332 8 7 0.000000189 0.000001888 0.000000111 9 7 0.000000119 -0.000000202 -0.000000049 10 7 -0.000001008 -0.000002023 -0.000000025 11 6 0.000000758 0.000001391 -0.000000335 12 6 0.000000104 0.000002155 -0.000000048 13 6 0.000000223 0.000001751 0.000000007 14 6 0.000000140 0.000000476 -0.000000070 15 6 -0.000000200 0.000000437 0.000000059 16 6 -0.000000051 -0.000000567 -0.000000052 17 6 -0.000000482 -0.000001068 0.000000168 18 6 -0.000001185 -0.000000766 0.000000152 19 6 -0.000001717 -0.000000114 0.000000175 20 6 -0.000000978 0.000000376 0.000000154 21 6 0.000000062 0.000000658 -0.000000171 22 6 0.000000284 0.000000108 -0.000000066 23 6 0.000001071 -0.000000698 -0.000000096 24 6 0.000000528 -0.000000606 -0.000000032 25 6 0.000000198 -0.000000946 0.000000037 26 6 0.000000658 -0.000001184 -0.000000043 27 6 0.000000386 -0.000001619 -0.000000132 28 6 -0.000000462 -0.000001465 0.000000002 29 6 -0.000000809 -0.000001100 -0.000000048 30 6 -0.000000557 -0.000000747 0.000000080 31 6 -0.000000592 -0.000001558 0.000000424 32 1 0.000000983 0.000001426 -0.000000131 33 1 -0.000000690 0.000002372 0.000000040 34 1 0.000000589 -0.000000609 -0.000000061 35 1 -0.000001667 -0.000001335 0.000000150 36 1 -0.000000368 0.000000876 0.000000087 37 1 0.000001612 -0.000001048 -0.000000110 38 1 0.000001282 -0.000001306 -0.000000106 39 1 0.000000728 -0.000001787 -0.000000002 40 1 -0.000001473 -0.000000982 0.000000165 41 1 -0.000000924 -0.000000537 0.000000091 42 1 -0.000000304 0.000001912 -0.000000009 43 1 0.000000689 0.000002026 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000065 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities 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= -2.32D-10 DEPred=-5.38D-11 R= 4.32D+00 Trust test= 4.32D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.64832518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90129 0.09871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.682521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728623 5.240393 7.314393 2 9 0 -1.080641 8.017088 3.887002 3 9 0 3.943602 9.708295 4.068801 4 8 0 3.113796 5.632459 4.849644 5 1 0 3.281598 5.418360 3.910213 6 7 0 5.204514 7.488156 0.927163 7 7 0 4.348019 6.049861 2.433583 8 7 0 4.956676 7.084289 3.061656 9 7 0 2.067635 7.504429 8.474063 10 7 0 -0.542199 9.411714 15.372995 11 6 0 4.520765 6.341023 1.156785 12 6 0 5.456278 7.929051 2.149076 13 6 0 4.961086 7.153291 4.512949 14 6 0 3.563055 6.915945 5.054268 15 6 0 2.450665 8.030458 4.956275 16 6 0 1.092896 7.559625 4.618212 17 6 0 0.153866 8.435535 4.211359 18 6 0 0.396597 9.854050 4.352600 19 6 0 1.686363 10.264968 4.332908 20 6 0 2.694069 9.394443 4.473611 21 6 0 3.120407 7.537269 6.307375 22 6 0 2.339108 6.871205 7.369666 23 6 0 1.068053 5.464922 8.880160 24 6 0 1.346601 6.719942 9.346403 25 6 0 0.942618 7.281767 10.650064 26 6 0 0.409620 6.470476 11.659748 27 6 0 0.024006 7.013116 12.874831 28 6 0 0.173786 8.386756 13.098854 29 6 0 0.711801 9.207164 12.101271 30 6 0 1.091804 8.653221 10.888917 31 6 0 -0.222085 8.953561 14.356562 32 1 0 4.140564 5.702644 0.372665 33 1 0 5.982671 8.833427 2.414487 34 1 0 0.856271 6.508222 4.715131 35 1 0 -0.442599 10.492117 4.624832 36 1 0 3.766590 8.309362 6.712131 37 1 0 0.510223 4.672846 9.357712 38 1 0 0.301952 5.402389 11.507407 39 1 0 -0.386375 6.377723 13.651196 40 1 0 0.828464 10.270495 12.276966 41 1 0 1.508811 9.282365 10.111848 42 1 0 5.361589 8.118924 4.807349 43 1 0 5.603855 6.362652 4.907871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229628 0.000000 3 F 5.949971 5.304362 0.000000 4 O 2.854366 4.920004 4.232108 0.000000 5 H 3.745910 5.077702 4.343609 0.978022 0.000000 6 N 7.611239 6.967323 4.048309 4.816697 4.108558 7 N 5.598105 5.954222 4.027609 2.744974 1.927819 8 N 5.648544 6.164456 2.987653 2.949732 2.510230 9 N 2.566247 5.587091 5.270922 4.211310 5.162762 10 N 9.354016 11.582872 12.165326 11.763926 12.726494 11 C 6.850079 6.452832 4.489039 4.014827 3.157247 12 C 6.914101 6.764573 3.023118 4.249073 3.759576 13 C 4.685732 6.135179 2.785783 2.416355 2.488766 14 C 3.358687 4.913140 2.985495 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490284 2.933897 16 C 3.612807 2.338419 3.611809 2.802065 3.142720 17 C 4.724152 1.343247 4.000293 4.126236 4.356230 18 C 5.642016 2.402799 3.561324 5.045003 5.309828 19 C 5.842721 3.592786 2.339821 4.874907 5.119868 20 C 5.124282 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872088 3.225247 2.398608 3.203458 22 C 1.742210 5.013649 4.638878 2.912927 3.868702 23 C 1.714175 6.005170 7.030234 4.523074 5.440802 24 C 2.542454 6.113849 6.597557 4.952417 5.915275 25 C 3.988949 7.097413 7.629349 6.409298 7.373513 26 C 4.704784 8.064023 8.977471 7.375117 8.331296 27 C 6.080028 9.110942 10.008666 8.709571 9.670549 28 C 6.765879 9.304217 9.874201 9.180374 10.144012 29 C 6.299477 8.491369 8.672731 8.434109 9.383620 30 C 4.982987 7.358736 7.467256 7.048848 7.997613 31 C 8.196647 10.546363 11.124774 10.608454 11.571501 32 H 7.363336 6.705834 5.453939 4.593748 3.651423 33 H 7.417270 7.261205 2.767662 4.940307 4.603876 34 H 3.020687 2.591159 4.493309 2.425175 2.778111 35 H 6.287174 2.660312 4.490246 6.026173 6.334298 36 H 3.732908 5.618045 2.995921 3.325779 4.055102 37 H 2.445764 6.606321 8.069474 5.293593 6.157235 38 H 4.432043 8.174276 9.334629 7.230851 8.160631 39 H 6.776563 9.925170 11.030127 9.501259 10.452805 40 H 7.123156 8.894607 8.797394 9.049820 9.978158 41 H 4.920530 6.859657 6.529015 6.602164 7.518881 42 H 5.269692 6.508436 2.254383 3.352144 3.524806 43 H 4.697684 6.961453 3.828029 2.595566 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665466 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400109 12 C 1.323194 2.200122 1.340159 7.188092 14.596302 13 C 3.609605 2.432524 1.452940 4.917904 12.382536 14 C 4.478259 2.869540 2.437421 3.778570 11.382359 15 C 4.910348 3.726485 3.280993 3.577464 10.925802 16 C 5.525790 4.200930 4.192566 3.977531 11.034904 17 C 6.098566 5.142261 5.120026 4.764464 11.225842 18 C 6.359806 5.811042 5.489302 5.029865 11.069151 19 C 5.629135 5.334695 4.735795 4.991504 11.295045 20 C 4.744845 4.252469 3.528431 4.468578 11.369710 21 C 5.769973 4.327318 3.756564 2.409138 9.955585 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183226 2.307308 7.767044 24 C 9.292859 7.566016 7.256958 1.377057 6.865348 25 C 10.617963 8.979137 8.586944 2.459720 5.389567 26 C 11.798943 10.040420 9.745752 3.737200 4.831670 27 C 13.031120 11.342160 10.983383 4.876942 3.509228 28 C 13.200976 11.689025 11.194544 5.074826 2.595166 29 C 12.165531 10.800687 10.209810 4.230158 3.509776 30 C 10.840124 9.427252 8.869318 2.846663 4.832415 31 C 14.558301 13.094836 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146063 33 H 2.151142 3.228110 2.128609 7.335680 14.520030 34 H 5.849461 4.196172 4.458605 4.073009 11.134452 35 H 7.388263 6.890953 6.573355 5.481253 10.802786 36 H 6.017296 4.873333 4.030270 2.576582 9.736088 37 H 10.051691 8.035447 8.076282 3.350258 7.729688 38 H 11.845974 9.956112 9.789073 4.091135 5.632942 39 H 13.942457 12.180181 11.882163 5.839035 3.491987 40 H 12.478351 11.273563 10.588485 4.862997 3.493081 41 H 10.061602 8.801473 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967145 12.172054 43 H 4.155992 2.792322 2.085213 5.150362 12.513575 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644958 4.113923 2.695955 1.577706 0.000000 16 C 5.021629 5.027148 3.890897 2.589625 1.476316 17 C 5.726012 5.711840 4.984422 3.826515 2.448320 18 C 6.289940 5.844785 5.306069 4.376215 2.812313 19 C 5.789554 4.943470 4.520924 3.906186 2.442494 20 C 4.864311 3.896234 3.188052 2.689843 1.467197 21 C 5.469971 4.785524 2.599135 1.467058 1.586589 22 C 6.606104 6.171738 3.887823 2.619373 2.679696 23 C 8.505252 8.404520 6.089239 4.792490 4.887788 24 C 8.791401 8.375733 6.050997 4.834616 4.712710 25 C 10.188743 9.646704 7.336809 6.189786 5.937506 26 C 11.279650 10.865040 8.500518 7.333141 7.178855 27 C 12.569214 12.057792 9.711615 8.584609 8.344291 28 C 12.872228 12.166013 9.907444 8.852446 8.462430 29 C 11.937535 11.099092 8.936300 7.939748 7.447097 30 C 10.574423 9.795809 7.607502 6.570261 6.118053 31 C 14.267238 13.502449 11.269558 10.247528 9.816369 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110607 5.455590 4.160108 2.758248 2.217532 35 H 7.341248 6.891693 6.352959 5.386900 3.813213 36 H 5.941801 4.880692 2.756759 2.175212 2.211895 37 H 9.280219 9.329028 7.030968 5.733315 5.866133 38 H 11.216719 10.978591 8.584616 7.387059 7.378417 39 H 13.423549 12.993921 10.616233 9.476014 9.294191 40 H 12.358490 11.378629 9.331425 8.420117 7.825716 41 H 9.895277 8.989977 6.913669 5.949704 5.388348 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741729 4.075262 3.659965 2.644533 22 C 3.097978 4.146964 4.666197 4.600608 3.857443 23 C 4.748958 5.608742 6.341459 6.640802 6.123949 24 C 4.808869 5.543875 5.971868 6.149616 5.719505 25 C 6.040118 6.588644 6.824429 7.025603 6.758665 26 C 7.157957 7.707488 8.052525 8.349301 8.087575 27 C 8.343438 8.780426 8.991004 9.289909 9.131290 28 C 8.570309 8.887651 8.871277 9.091610 9.042239 29 C 7.671753 7.947164 7.782013 7.900392 7.883252 30 C 6.365351 6.746620 6.681971 6.777350 6.653782 31 C 9.925104 10.165374 10.063444 10.287643 10.313634 32 H 5.546290 6.172360 6.862313 6.520846 5.704339 33 H 5.512611 6.112449 6.000181 4.918121 3.920412 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395629 4.394349 3.716509 2.708999 37 H 5.579951 6.385121 7.204785 7.609454 7.135622 38 H 7.262249 7.902798 8.427188 8.776941 8.434039 39 H 9.229297 9.676620 9.958001 10.307153 10.139912 40 H 8.128669 8.299168 7.947045 7.990249 8.070955 41 H 5.772422 6.113000 5.893452 5.864570 5.762562 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409572 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048443 9.453523 10.878668 33 H 5.002715 6.455979 8.792340 8.602989 9.779290 34 H 2.953048 3.062208 4.298929 4.661966 5.985754 35 H 4.925149 5.327571 6.757409 6.302680 6.966246 36 H 1.085130 2.130341 4.480324 3.914332 4.953594 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288222 4.840282 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070635 4.653124 3.404455 40 H 6.954103 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035368 2.679222 2.147707 42 H 2.758858 4.154234 6.485829 6.219348 7.373294 43 H 3.083156 4.120392 6.095778 6.160555 7.452830 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597635 12.712131 11.339858 33 H 11.050669 12.175303 12.169567 11.034290 9.786164 34 H 6.959068 8.217559 8.618671 7.865127 6.540040 35 H 8.148001 8.965693 8.753372 7.673388 6.706317 36 H 6.255371 7.325713 7.328333 6.259443 4.971746 37 H 2.922493 4.252457 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613638 9.736369 9.784380 8.718148 7.449967 43 H 8.519363 9.748347 10.033686 9.152511 7.834425 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458327 4.167037 0.000000 34 H 10.004985 5.503867 6.081079 0.000000 35 H 9.855067 7.875619 6.994353 4.191258 0.000000 36 H 8.646493 6.864667 4.863682 3.962584 5.180590 37 H 6.621880 9.745303 9.770695 5.004189 7.561213 38 H 4.582916 11.781663 11.257166 6.903995 8.592411 39 H 2.675719 14.045223 13.147580 9.022995 9.920012 40 H 2.676319 13.173749 11.220496 8.446113 7.760146 41 H 4.595836 10.704775 8.914389 6.102969 5.948011 42 H 11.093309 5.195741 2.573333 4.785474 6.273273 43 H 11.398778 4.810917 3.530608 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591577 2.279649 0.000000 39 H 8.314384 4.705794 2.453752 0.000000 40 H 6.591360 6.321155 4.956601 4.303257 0.000000 41 H 4.195519 4.776354 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824413 10.690393 8.998538 43 H 3.228092 6.971486 8.519751 10.598529 9.611408 41 42 43 41 H 0.000000 42 H 6.658469 0.000000 43 H 7.237091 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197570495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856077020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1699 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001061 -0.000000317 -0.000000217 2 9 -0.000000304 -0.000001716 0.000000036 3 9 -0.000001451 0.000001128 0.000000401 4 8 0.000001123 0.000000405 -0.000000454 5 1 0.000001160 0.000000787 0.000000051 6 7 0.000000295 0.000002256 -0.000000606 7 7 0.000001187 0.000001468 0.000000249 8 7 0.000000096 0.000001557 -0.000000430 9 7 0.000000029 -0.000000069 0.000000021 10 7 -0.000000861 -0.000001848 0.000000301 11 6 0.000000389 0.000001687 0.000000427 12 6 -0.000000545 0.000001902 0.000000397 13 6 0.000000322 0.000001659 -0.000000339 14 6 0.000000538 0.000001074 -0.000000071 15 6 -0.000000413 0.000000423 -0.000000024 16 6 0.000000124 -0.000000349 0.000000176 17 6 -0.000000522 -0.000001020 0.000000022 18 6 -0.000001584 -0.000001117 0.000000065 19 6 -0.000000955 0.000000078 0.000000003 20 6 -0.000000923 0.000000305 0.000000018 21 6 -0.000000028 0.000000484 0.000000141 22 6 0.000000527 0.000000010 0.000000057 23 6 0.000001428 -0.000000747 -0.000000146 24 6 0.000000441 -0.000000534 -0.000000048 25 6 0.000000200 -0.000000753 -0.000000047 26 6 0.000000666 -0.000001279 -0.000000078 27 6 0.000000312 -0.000001239 0.000000181 28 6 -0.000000323 -0.000001458 0.000000112 29 6 -0.000000891 -0.000001078 0.000000336 30 6 -0.000000559 -0.000000926 0.000000027 31 6 -0.000000822 -0.000001950 -0.000000330 32 1 0.000001018 0.000001460 -0.000000148 33 1 -0.000000793 0.000002425 -0.000000000 34 1 0.000000568 -0.000000583 -0.000000002 35 1 -0.000001674 -0.000001269 0.000000150 36 1 -0.000000433 0.000000918 -0.000000047 37 1 0.000001668 -0.000001044 -0.000000165 38 1 0.000001219 -0.000001267 -0.000000113 39 1 0.000000716 -0.000001754 -0.000000110 40 1 -0.000001409 -0.000001082 0.000000141 41 1 -0.000000882 -0.000000530 0.000000090 42 1 -0.000000358 0.000001871 0.000000016 43 1 0.000000641 0.000002033 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000127 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.98D-10 DEPred=-1.68D-11 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.51393381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24329 0.75671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98144 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.615723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728614 5.240396 7.314392 2 9 0 -1.080629 8.017068 3.886960 3 9 0 3.943609 9.708302 4.068835 4 8 0 3.113801 5.632460 4.849650 5 1 0 3.281607 5.418359 3.910221 6 7 0 5.204491 7.488168 0.927167 7 7 0 4.348029 6.049857 2.433591 8 7 0 4.956674 7.084293 3.061661 9 7 0 2.067634 7.504429 8.474067 10 7 0 -0.542180 9.411711 15.373007 11 6 0 4.520762 6.341024 1.156792 12 6 0 5.456255 7.929066 2.149079 13 6 0 4.961087 7.153295 4.512954 14 6 0 3.563057 6.915947 5.054274 15 6 0 2.450662 8.030459 4.956277 16 6 0 1.092899 7.559619 4.618204 17 6 0 0.153873 8.435522 4.211328 18 6 0 0.396597 9.854039 4.352557 19 6 0 1.686362 10.264965 4.332883 20 6 0 2.694067 9.394443 4.473613 21 6 0 3.120404 7.537271 6.307378 22 6 0 2.339105 6.871207 7.369669 23 6 0 1.068046 5.464924 8.880161 24 6 0 1.346598 6.719942 9.346406 25 6 0 0.942618 7.281767 10.650068 26 6 0 0.409602 6.470479 11.659746 27 6 0 0.023992 7.013117 12.874830 28 6 0 0.173794 8.386754 13.098862 29 6 0 0.711827 9.207159 12.101287 30 6 0 1.091826 8.653216 10.888930 31 6 0 -0.222072 8.953558 14.356572 32 1 0 4.140567 5.702640 0.372674 33 1 0 5.982634 8.833450 2.414488 34 1 0 0.856275 6.508217 4.715132 35 1 0 -0.442607 10.492106 4.624766 36 1 0 3.766584 8.309367 6.712134 37 1 0 0.510216 4.672849 9.357712 38 1 0 0.301916 5.402395 11.507398 39 1 0 -0.386404 6.377727 13.651189 40 1 0 0.828508 10.270487 12.276989 41 1 0 1.508847 9.282359 10.111867 42 1 0 5.361591 8.118927 4.807354 43 1 0 5.603857 6.362655 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949960 5.304368 0.000000 4 O 2.854367 4.919996 4.232108 0.000000 5 H 3.745910 5.077690 4.343618 0.978021 0.000000 6 N 7.611231 6.967269 4.048320 4.816691 4.108552 7 N 5.598105 5.954203 4.027630 2.744974 1.927818 8 N 5.648544 6.164431 2.987662 2.949730 2.510227 9 N 2.566247 5.587120 5.270902 4.211310 5.162762 10 N 9.354017 11.582928 12.165301 11.763926 12.726495 11 C 6.850074 6.452792 4.489060 4.014823 3.157243 12 C 6.914095 6.764527 3.023119 4.249067 3.759570 13 C 4.685736 6.135169 2.785779 2.416355 2.488764 14 C 3.358688 4.913136 2.985491 1.375151 1.905477 15 C 3.723776 3.689666 2.414871 2.490285 2.933900 16 C 3.612805 2.338419 3.611813 2.802062 3.142719 17 C 4.724156 1.343247 4.000297 4.126231 4.356221 18 C 5.642024 2.402798 3.561325 5.044999 5.309821 19 C 5.842728 3.592789 2.339821 4.874908 5.119868 20 C 5.124279 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225232 2.398608 3.203458 22 C 1.742210 5.013665 4.638863 2.912927 3.868703 23 C 1.714175 6.005189 7.030219 4.523074 5.440802 24 C 2.542454 6.113879 6.597538 4.952417 5.915276 25 C 3.988949 7.097452 7.629328 6.409298 7.373514 26 C 4.704784 8.064051 8.977451 7.375118 8.331297 27 C 6.080028 9.110978 10.008644 8.709572 9.670550 28 C 6.765880 9.304267 9.874178 9.180374 10.144013 29 C 6.299478 8.491430 8.672707 8.434108 9.383621 30 C 4.982987 7.358793 7.467233 7.048848 7.997614 31 C 8.196648 10.546417 11.124750 10.608454 11.571502 32 H 7.363330 6.705794 5.453965 4.593744 3.651419 33 H 7.417262 7.261153 2.767644 4.940299 4.603869 34 H 3.020678 2.591157 4.493315 2.425173 2.778113 35 H 6.287189 2.660310 4.490245 6.026173 6.334292 36 H 3.732910 5.618053 2.995894 3.325778 4.055102 37 H 2.445763 6.606339 8.069460 5.293593 6.157236 38 H 4.432043 8.174290 9.334612 7.230853 8.160632 39 H 6.776564 9.925198 11.030106 9.501260 10.452806 40 H 7.123157 8.894677 8.797369 9.049819 9.978159 41 H 4.920531 6.859724 6.528992 6.602164 7.518883 42 H 5.269696 6.508433 2.254372 3.352143 3.524805 43 H 4.697691 6.961443 3.828023 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149570 0.000000 10 N 15.665456 14.235332 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804733 15.400105 12 C 1.323194 2.200122 1.340159 7.188084 14.596291 13 C 3.609606 2.432523 1.452940 4.917904 12.382533 14 C 4.478253 2.869542 2.437420 3.778569 11.382357 15 C 4.910334 3.726491 3.280990 3.577467 10.925805 16 C 5.525762 4.200927 4.192555 3.977541 11.034922 17 C 6.098520 5.142247 5.120005 4.764490 11.225885 18 C 6.359755 5.811028 5.489281 5.029898 11.069204 19 C 5.629097 5.334691 4.735781 4.991526 11.295077 20 C 4.744827 4.252474 3.528426 4.468580 11.369713 21 C 5.769966 4.327320 3.756562 2.409137 9.955584 22 C 7.077917 5.392148 5.045395 1.301677 8.877464 23 C 9.189875 7.256632 7.183225 2.307307 7.767045 24 C 9.292851 7.566017 7.256957 1.377057 6.865349 25 C 10.617955 8.979139 8.586942 2.459720 5.389567 26 C 11.798936 10.040422 9.745753 3.737201 4.831670 27 C 13.031112 11.342162 10.983383 4.876943 3.509229 28 C 13.200967 11.689027 11.194542 5.074826 2.595166 29 C 12.165521 10.800688 10.209805 4.230156 3.509775 30 C 10.840114 9.427254 8.869313 2.846661 4.832414 31 C 14.558292 13.094838 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146061 33 H 2.151142 3.228110 2.128609 7.335668 14.520013 34 H 5.849442 4.196174 4.458599 4.073011 11.134461 35 H 7.388207 6.890938 6.573334 5.481299 10.802862 36 H 6.017290 4.873335 4.030270 2.576580 9.736084 37 H 10.051682 8.035447 8.076281 3.350257 7.729691 38 H 11.845969 9.956114 9.789077 4.091137 5.632943 39 H 13.942450 12.180183 11.882164 5.839037 3.491988 40 H 12.478341 11.273564 10.588478 4.862995 3.493080 41 H 10.061591 8.801475 8.150117 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967146 12.172050 43 H 4.155995 2.792315 2.085212 5.150365 12.513573 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054392 3.612585 1.517844 0.000000 15 C 4.644953 4.113907 2.695957 1.577708 0.000000 16 C 5.021613 5.027121 3.890894 2.589624 1.476314 17 C 5.725979 5.711798 4.984415 3.826514 2.448319 18 C 6.289906 5.844739 5.306064 4.376215 2.812313 19 C 5.789533 4.943433 4.520923 3.906189 2.442497 20 C 4.864307 3.896212 3.188052 2.689843 1.467196 21 C 5.469968 4.785516 2.599137 1.467057 1.586589 22 C 6.606100 6.171730 3.887825 2.619373 2.679696 23 C 8.505247 8.404513 6.089241 4.792490 4.887787 24 C 8.791397 8.375725 6.050998 4.834615 4.712711 25 C 10.188739 9.646696 7.336809 6.189785 5.937508 26 C 11.279647 10.865034 8.500523 7.333142 7.178855 27 C 12.569211 12.057785 9.711618 8.584610 8.344291 28 C 12.872225 12.166003 9.907442 8.852445 8.462433 29 C 11.937532 11.099080 8.936295 7.939745 7.447103 30 C 10.574419 9.795797 7.607498 6.570259 6.118059 31 C 14.267235 13.502439 11.269556 10.247527 9.816372 32 H 1.080243 3.137455 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875768 4.061975 4.424964 34 H 5.110597 5.455571 4.160106 2.758248 2.217531 35 H 7.341210 6.891646 6.352958 5.386904 3.813215 36 H 5.941799 4.880685 2.756761 2.175211 2.211893 37 H 9.280214 9.329021 7.030970 5.733315 5.866132 38 H 11.216716 10.978589 8.584624 7.387062 7.378416 39 H 13.423545 12.993916 10.616238 9.476016 9.294190 40 H 12.358487 11.378614 9.331417 8.420114 7.825723 41 H 9.895274 8.989963 6.913661 5.949700 5.388356 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639050 3.741736 4.075275 3.659976 2.644532 22 C 3.097983 4.146980 4.666218 4.600623 3.857443 23 C 4.748962 5.608758 6.341480 6.640816 6.123948 24 C 4.808878 5.543900 5.971900 6.149637 5.719506 25 C 6.040130 6.588676 6.824469 7.025628 6.758667 26 C 7.157963 7.707510 8.052556 8.349320 8.087574 27 C 8.343446 8.780454 8.991041 9.289932 9.131291 28 C 8.570325 8.887690 8.871326 9.091640 9.042242 29 C 7.671775 7.947212 7.782072 7.900428 7.883259 30 C 6.365372 6.746667 6.682028 6.777386 6.653788 31 C 9.925120 10.165415 10.063495 10.287674 10.313638 32 H 5.546276 6.172329 6.862280 6.520828 5.704338 33 H 5.512578 6.112401 6.000127 4.918072 3.920380 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310182 2.180884 1.088803 2.160856 3.326625 36 H 3.477823 4.395637 4.394362 3.716519 2.708996 37 H 5.579955 6.385136 7.204805 7.609467 7.135621 38 H 7.262249 7.902810 8.427209 8.776955 8.434037 39 H 9.229302 9.676642 9.958032 10.307172 10.139911 40 H 8.128695 8.299223 7.947113 7.990291 8.070963 41 H 5.772450 6.113056 5.893520 5.864613 5.762571 42 H 4.309331 5.251267 5.279073 4.282279 2.975568 43 H 4.676042 5.872332 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295023 7.319068 9.048438 9.453519 10.878665 33 H 5.002703 6.455968 8.792330 8.602978 9.779277 34 H 2.953046 3.062207 4.298927 4.661967 5.985758 35 H 4.925168 5.327600 6.757442 6.302726 6.966304 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744681 4.035370 2.679222 2.147707 42 H 2.758861 4.154237 6.485831 6.219350 7.373294 43 H 3.083160 4.120396 6.095782 6.160558 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597633 12.712131 11.339858 33 H 11.050661 12.175294 12.169553 11.034271 9.786146 34 H 6.959066 8.217560 8.618678 7.865140 6.540053 35 H 8.148048 8.965748 8.753443 7.673472 6.706396 36 H 6.255374 7.325714 7.328330 6.259436 4.971739 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736372 9.784379 8.718142 7.449961 43 H 8.519371 9.748353 10.033686 9.152505 7.834420 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458312 4.167036 0.000000 34 H 10.004993 5.503860 6.081055 0.000000 35 H 9.855141 7.875580 6.994297 4.191257 0.000000 36 H 8.646490 6.864666 4.863671 3.962582 5.180612 37 H 6.621882 9.745297 9.770686 5.004186 7.561244 38 H 4.582915 11.781658 11.257162 6.903986 8.592444 39 H 2.675719 14.045219 13.147573 9.022992 9.920060 40 H 2.676319 13.173750 11.220473 8.446131 7.760242 41 H 4.595836 10.704776 8.914367 6.102988 5.948104 42 H 11.093307 5.195742 2.573334 4.785474 6.273279 43 H 11.398777 4.810912 3.530619 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279644 0.000000 39 H 8.314387 4.705793 2.453752 0.000000 40 H 6.591350 6.321159 4.956601 4.303257 0.000000 41 H 4.195507 4.776358 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824423 10.690399 8.998527 43 H 3.228098 6.971490 8.519765 10.598538 9.611398 41 42 43 41 H 0.000000 42 H 6.658458 0.000000 43 H 7.237080 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197146810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855653339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001267 -0.000000284 -0.000000137 2 9 -0.000000239 -0.000001658 0.000000066 3 9 -0.000001149 0.000001141 0.000000053 4 8 0.000001131 0.000000685 -0.000000137 5 1 0.000001190 0.000000791 -0.000000105 6 7 0.000000093 0.000001989 0.000000013 7 7 0.000000700 0.000001384 -0.000000112 8 7 0.000000244 0.000001803 -0.000000079 9 7 0.000000052 -0.000000144 0.000000009 10 7 -0.000000955 -0.000001944 0.000000134 11 6 0.000000655 0.000001680 -0.000000038 12 6 -0.000000196 0.000002079 -0.000000128 13 6 0.000000140 0.000001685 0.000000050 14 6 0.000000248 0.000000781 -0.000000097 15 6 -0.000000039 0.000000254 0.000000154 16 6 -0.000000105 -0.000000453 -0.000000027 17 6 -0.000000519 -0.000000984 0.000000023 18 6 -0.000001164 -0.000000692 0.000000143 19 6 -0.000001674 -0.000000365 0.000000168 20 6 -0.000001136 0.000000589 0.000000052 21 6 0.000000062 0.000000570 -0.000000065 22 6 0.000000422 0.000000090 -0.000000036 23 6 0.000001271 -0.000000700 -0.000000094 24 6 0.000000457 -0.000000581 -0.000000023 25 6 0.000000203 -0.000000854 -0.000000015 26 6 0.000000707 -0.000001225 -0.000000061 27 6 0.000000378 -0.000001450 0.000000027 28 6 -0.000000390 -0.000001447 0.000000051 29 6 -0.000000876 -0.000001080 0.000000120 30 6 -0.000000599 -0.000000850 0.000000052 31 6 -0.000000693 -0.000001743 0.000000054 32 1 0.000001003 0.000001453 -0.000000099 33 1 -0.000000730 0.000002355 0.000000042 34 1 0.000000584 -0.000000657 -0.000000059 35 1 -0.000001603 -0.000001371 0.000000219 36 1 -0.000000397 0.000000898 0.000000036 37 1 0.000001638 -0.000001050 -0.000000135 38 1 0.000001267 -0.000001285 -0.000000099 39 1 0.000000738 -0.000001773 -0.000000043 40 1 -0.000001462 -0.000001032 0.000000149 41 1 -0.000000922 -0.000000528 0.000000083 42 1 -0.000000313 0.000001911 -0.000000013 43 1 0.000000707 0.000002013 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.82D-10 DEPred=-6.62D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.98929673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75615 0.24385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.208722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728622 5.240392 7.314395 2 9 0 -1.080630 8.017076 3.886976 3 9 0 3.943612 9.708300 4.068833 4 8 0 3.113799 5.632459 4.849647 5 1 0 3.281602 5.418360 3.910216 6 7 0 5.204493 7.488166 0.927163 7 7 0 4.348021 6.049859 2.433586 8 7 0 4.956672 7.084292 3.061656 9 7 0 2.067638 7.504427 8.474067 10 7 0 -0.542195 9.411715 15.372998 11 6 0 4.520756 6.341026 1.156788 12 6 0 5.456259 7.929061 2.149075 13 6 0 4.961087 7.153291 4.512950 14 6 0 3.563058 6.915945 5.054272 15 6 0 2.450665 8.030459 4.956280 16 6 0 1.092900 7.559623 4.618211 17 6 0 0.153873 8.435528 4.211340 18 6 0 0.396601 9.854044 4.352571 19 6 0 1.686367 10.264967 4.332893 20 6 0 2.694072 9.394444 4.473616 21 6 0 3.120409 7.537268 6.307379 22 6 0 2.339110 6.871204 7.369670 23 6 0 1.068053 5.464921 8.880163 24 6 0 1.346602 6.719940 9.346406 25 6 0 0.942619 7.281766 10.650067 26 6 0 0.409612 6.470477 11.659748 27 6 0 0.023997 7.013117 12.874831 28 6 0 0.173787 8.386756 13.098857 29 6 0 0.711812 9.207162 12.101278 30 6 0 1.091815 8.653218 10.888924 31 6 0 -0.222084 8.953561 14.356565 32 1 0 4.140557 5.702645 0.372669 33 1 0 5.982643 8.833442 2.414486 34 1 0 0.856274 6.508221 4.715138 35 1 0 -0.442600 10.492113 4.624788 36 1 0 3.766592 8.309362 6.712134 37 1 0 0.510224 4.672845 9.357714 38 1 0 0.301935 5.402392 11.507404 39 1 0 -0.386392 6.377726 13.651192 40 1 0 0.828483 10.270492 12.276976 41 1 0 1.508829 9.282361 10.111858 42 1 0 5.361593 8.118922 4.807351 43 1 0 5.603857 6.362650 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229634 0.000000 3 F 5.949962 5.304368 0.000000 4 O 2.854367 4.919997 4.232108 0.000000 5 H 3.745911 5.077690 4.343617 0.978021 0.000000 6 N 7.611234 6.967281 4.048321 4.816692 4.108554 7 N 5.598105 5.954204 4.027626 2.744973 1.927817 8 N 5.648544 6.164435 2.987661 2.949730 2.510228 9 N 2.566247 5.587110 5.270903 4.211311 5.162763 10 N 9.354017 11.582902 12.165302 11.763927 12.726494 11 C 6.850075 6.452798 4.489058 4.014823 3.157243 12 C 6.914097 6.764537 3.023121 4.249069 3.759571 13 C 4.685734 6.135171 2.785779 2.416355 2.488764 14 C 3.358688 4.913137 2.985492 1.375151 1.905477 15 C 3.723778 3.689666 2.414871 2.490285 2.933900 16 C 3.612807 2.338419 3.611813 2.802063 3.142718 17 C 4.724158 1.343247 4.000297 4.126232 4.356221 18 C 5.642026 2.402799 3.561325 5.045000 5.309821 19 C 5.842729 3.592788 2.339821 4.874907 5.119866 20 C 5.124281 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872094 3.225234 2.398608 3.203458 22 C 1.742210 5.013662 4.638865 2.912927 3.868703 23 C 1.714175 6.005185 7.030221 4.523075 5.440803 24 C 2.542454 6.113869 6.597540 4.952418 5.915276 25 C 3.988949 7.097437 7.629329 6.409299 7.373514 26 C 4.704784 8.064042 8.977452 7.375119 8.331298 27 C 6.080029 9.110964 10.008645 8.709573 9.670550 28 C 6.765879 9.304245 9.874178 9.180375 10.144013 29 C 6.299478 8.491402 8.672707 8.434109 9.383620 30 C 4.982987 7.358767 7.467234 7.048848 7.997614 31 C 8.196648 10.546392 11.124750 10.608455 11.571501 32 H 7.363332 6.705799 5.453961 4.593745 3.651420 33 H 7.417265 7.261165 2.767651 4.940301 4.603871 34 H 3.020681 2.591157 4.493314 2.425174 2.778112 35 H 6.287190 2.660311 4.490245 6.026173 6.334292 36 H 3.732909 5.618052 2.995898 3.325779 4.055102 37 H 2.445763 6.606335 8.069462 5.293593 6.157236 38 H 4.432044 8.174288 9.334613 7.230854 8.160633 39 H 6.776564 9.925188 11.030107 9.501261 10.452807 40 H 7.123157 8.894644 8.797369 9.049819 9.978158 41 H 4.920530 6.859693 6.528992 6.602164 7.518881 42 H 5.269695 6.508433 2.254373 3.352143 3.524805 43 H 4.697688 6.961444 3.828024 2.595564 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149571 0.000000 10 N 15.665458 14.235331 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188086 14.596295 13 C 3.609606 2.432523 1.452940 4.917906 12.382537 14 C 4.478255 2.869541 2.437420 3.778570 11.382358 15 C 4.910339 3.726489 3.280991 3.577463 10.925799 16 C 5.525770 4.200927 4.192557 3.977535 11.034909 17 C 6.098530 5.142247 5.120008 4.764481 11.225865 18 C 6.359765 5.811028 5.489284 5.029890 11.069182 19 C 5.629105 5.334689 4.735782 4.991520 11.295063 20 C 4.744832 4.252472 3.528426 4.468578 11.369707 21 C 5.769968 4.327319 3.756563 2.409138 9.955585 22 C 7.077920 5.392147 5.045395 1.301677 8.877464 23 C 9.189878 7.256631 7.183226 2.307307 7.767045 24 C 9.292854 7.566017 7.256958 1.377057 6.865349 25 C 10.617957 8.979138 8.586943 2.459720 5.389567 26 C 11.798939 10.040421 9.745753 3.737200 4.831670 27 C 13.031115 11.342162 10.983384 4.876943 3.509229 28 C 13.200969 11.689026 11.194543 5.074826 2.595166 29 C 12.165524 10.800687 10.209808 4.230157 3.509775 30 C 10.840117 9.427252 8.869316 2.846662 4.832414 31 C 14.558294 13.094837 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146059 33 H 2.151142 3.228109 2.128609 7.335672 14.520019 34 H 5.849449 4.196173 4.458601 4.073006 11.134450 35 H 7.388218 6.890938 6.573337 5.481287 10.802833 36 H 6.017292 4.873334 4.030270 2.576582 9.736087 37 H 10.051685 8.035447 8.076281 3.350257 7.729690 38 H 11.845971 9.956114 9.789077 4.091136 5.632943 39 H 13.942452 12.180183 11.882165 5.839036 3.491988 40 H 12.478343 11.273563 10.588481 4.862996 3.493079 41 H 10.061594 8.801473 8.150120 2.481063 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172055 43 H 4.155994 2.792317 2.085212 5.150367 12.513580 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612587 1.517844 0.000000 15 C 4.644954 4.113912 2.695957 1.577708 0.000000 16 C 5.021616 5.027128 3.890894 2.589624 1.476315 17 C 5.725984 5.711807 4.984416 3.826514 2.448320 18 C 6.289911 5.844749 5.306064 4.376215 2.812313 19 C 5.789535 4.943440 4.520922 3.906188 2.442496 20 C 4.864307 3.896218 3.188051 2.689843 1.467196 21 C 5.469968 4.785518 2.599136 1.467057 1.586588 22 C 6.606101 6.171733 3.887825 2.619373 2.679695 23 C 8.505248 8.404515 6.089241 4.792490 4.887787 24 C 8.791398 8.375728 6.050999 4.834616 4.712709 25 C 10.188739 9.646699 7.336811 6.189786 5.937504 26 C 11.279647 10.865036 8.500523 7.333143 7.178853 27 C 12.569211 12.057788 9.711619 8.584610 8.344288 28 C 12.872225 12.166006 9.907446 8.852445 8.462428 29 C 11.937532 11.099084 8.936300 7.939746 7.447096 30 C 10.574419 9.795801 7.607502 6.570260 6.118052 31 C 14.267234 13.502443 11.269560 10.247528 9.816366 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061978 4.424971 34 H 5.110601 5.455577 4.160107 2.758248 2.217531 35 H 7.341215 6.891656 6.352957 5.386903 3.813215 36 H 5.941799 4.880687 2.756761 2.175211 2.211893 37 H 9.280215 9.329023 7.030970 5.733315 5.866132 38 H 11.216717 10.978590 8.584622 7.387062 7.378415 39 H 13.423546 12.993918 10.616238 9.476016 9.294187 40 H 12.358486 11.378619 9.331423 8.420115 7.825715 41 H 9.895273 8.989968 6.913667 5.949702 5.388348 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741735 4.075274 3.659975 2.644533 22 C 3.097981 4.146977 4.666215 4.600621 3.857443 23 C 4.748961 5.608755 6.341477 6.640814 6.123948 24 C 4.808873 5.543892 5.971892 6.149632 5.719504 25 C 6.040122 6.588663 6.824456 7.025620 6.758664 26 C 7.157958 7.707503 8.052548 8.349315 8.087573 27 C 8.343440 8.780443 8.991029 9.289925 9.131288 28 C 8.570313 8.887673 8.871307 9.091628 9.042237 29 C 7.671760 7.947190 7.782048 7.900413 7.883252 30 C 6.365358 6.746646 6.682006 6.777371 6.653782 31 C 9.925108 10.165396 10.063475 10.287661 10.313632 32 H 5.546279 6.172333 6.862284 6.520828 5.704337 33 H 5.512587 6.112412 6.000139 4.918083 3.920388 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394362 3.716519 2.708997 37 H 5.579954 6.385133 7.204803 7.609465 7.135621 38 H 7.262249 7.902809 8.427206 8.776953 8.434037 39 H 9.229298 9.676634 9.958023 10.307166 10.139909 40 H 8.128678 8.299196 7.947084 7.990272 8.070954 41 H 5.772432 6.113030 5.893492 5.864594 5.762563 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727394 6.620124 5.705394 4.229605 32 H 6.295024 7.319068 9.048439 9.453520 10.878664 33 H 5.002707 6.455971 8.792333 8.602982 9.779281 34 H 2.953045 3.062205 4.298925 4.661962 5.985750 35 H 4.925165 5.327595 6.757436 6.302714 6.966286 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738097 2.162765 39 H 8.220328 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889757 4.632829 3.404753 41 H 4.485153 3.744681 4.035369 2.679222 2.147706 42 H 2.758861 4.154237 6.485831 6.219351 7.373296 43 H 3.083159 4.120396 6.095782 6.160560 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227526 13.597631 12.712128 11.339855 33 H 11.050664 12.175297 12.169558 11.034278 9.786153 34 H 6.959062 8.217553 8.618667 7.865127 6.540040 35 H 8.148035 8.965731 8.753417 7.673440 6.706367 36 H 6.255373 7.325714 7.328333 6.259441 4.971744 37 H 2.922493 4.252458 5.282279 5.303565 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736373 9.784383 8.718148 7.449967 43 H 8.519372 9.748355 10.033692 9.152513 7.834427 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458318 4.167036 0.000000 34 H 10.004981 5.503863 6.081062 0.000000 35 H 9.855113 7.875585 6.994310 4.191256 0.000000 36 H 8.646493 6.864666 4.863674 3.962581 5.180609 37 H 6.621881 9.745298 9.770689 5.004185 7.561239 38 H 4.582915 11.781660 11.257163 6.903986 8.592439 39 H 2.675719 14.045219 13.147575 9.022988 9.920046 40 H 2.676319 13.173746 11.220481 8.446114 7.760203 41 H 4.595836 10.704772 8.914375 6.102972 5.948068 42 H 11.093311 5.195741 2.573333 4.785474 6.273277 43 H 11.398784 4.810913 3.530616 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591581 2.279647 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591356 6.321157 4.956601 4.303256 0.000000 41 H 4.195514 4.776356 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824421 10.690399 8.998535 43 H 3.228096 6.971489 8.519762 10.598539 9.611409 41 42 43 41 H 0.000000 42 H 6.658466 0.000000 43 H 7.237090 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198405628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856912134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1224 324. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001311 -0.000000258 -0.000000135 2 9 -0.000000260 -0.000001648 0.000000032 3 9 -0.000001220 0.000001127 0.000000070 4 8 0.000001082 0.000000702 -0.000000067 5 1 0.000001213 0.000000772 -0.000000140 6 7 -0.000000014 0.000001976 0.000000057 7 7 0.000000879 0.000001445 -0.000000154 8 7 0.000000242 0.000001798 0.000000006 9 7 0.000000087 -0.000000164 -0.000000010 10 7 -0.000000926 -0.000002001 0.000000044 11 6 0.000000612 0.000001557 -0.000000146 12 6 -0.000000228 0.000002151 -0.000000006 13 6 0.000000237 0.000001718 -0.000000069 14 6 0.000000271 0.000000722 -0.000000043 15 6 -0.000000284 0.000000385 -0.000000044 16 6 0.000000011 -0.000000516 0.000000026 17 6 -0.000000498 -0.000000993 0.000000095 18 6 -0.000001288 -0.000000909 0.000000140 19 6 -0.000001538 -0.000000032 0.000000111 20 6 -0.000000977 0.000000344 0.000000169 21 6 0.000000068 0.000000565 0.000000012 22 6 0.000000376 0.000000093 -0.000000024 23 6 0.000001184 -0.000000713 -0.000000108 24 6 0.000000510 -0.000000559 -0.000000037 25 6 0.000000189 -0.000000885 -0.000000003 26 6 0.000000644 -0.000001204 -0.000000071 27 6 0.000000345 -0.000001598 -0.000000067 28 6 -0.000000376 -0.000001468 -0.000000011 29 6 -0.000000786 -0.000001055 0.000000025 30 6 -0.000000543 -0.000000826 0.000000054 31 6 -0.000000744 -0.000001597 0.000000338 32 1 0.000001011 0.000001429 -0.000000126 33 1 -0.000000739 0.000002382 0.000000036 34 1 0.000000590 -0.000000600 -0.000000058 35 1 -0.000001652 -0.000001320 0.000000145 36 1 -0.000000400 0.000000906 0.000000036 37 1 0.000001642 -0.000001050 -0.000000132 38 1 0.000001227 -0.000001275 -0.000000111 39 1 0.000000695 -0.000001771 -0.000000030 40 1 -0.000001415 -0.000001013 0.000000184 41 1 -0.000000891 -0.000000540 0.000000109 42 1 -0.000000315 0.000001899 -0.000000001 43 1 0.000000671 0.000002021 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000880 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 0.000000053 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities 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= 1.75D-10 DEPred=-7.21D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.06779110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33146 0.66854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000015 0.000004 NO Predicted change in Energy=-9.172256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728609 5.240399 7.314388 2 9 0 -1.080641 8.017067 3.886978 3 9 0 3.943593 9.708300 4.068804 4 8 0 3.113801 5.632461 4.849648 5 1 0 3.281606 5.418360 3.910218 6 7 0 5.204519 7.488158 0.927168 7 7 0 4.348030 6.049861 2.433590 8 7 0 4.956679 7.084294 3.061661 9 7 0 2.067631 7.504431 8.474064 10 7 0 -0.542173 9.411710 15.373008 11 6 0 4.520778 6.341021 1.156792 12 6 0 5.456277 7.929057 2.149080 13 6 0 4.961085 7.153300 4.512955 14 6 0 3.563054 6.915949 5.054270 15 6 0 2.450658 8.030457 4.956270 16 6 0 1.092893 7.559616 4.618201 17 6 0 0.153862 8.435521 4.211340 18 6 0 0.396585 9.854037 4.352579 19 6 0 1.686350 10.264962 4.332894 20 6 0 2.694059 9.394442 4.473604 21 6 0 3.120399 7.537274 6.307374 22 6 0 2.339100 6.871210 7.369665 23 6 0 1.068042 5.464927 8.880157 24 6 0 1.346595 6.719944 9.346403 25 6 0 0.942617 7.281768 10.650066 26 6 0 0.409598 6.470481 11.659742 27 6 0 0.023990 7.013119 12.874827 28 6 0 0.173798 8.386754 13.098862 29 6 0 0.711835 9.207158 12.101288 30 6 0 1.091831 8.653217 10.888931 31 6 0 -0.222066 8.953557 14.356572 32 1 0 4.140583 5.702637 0.372673 33 1 0 5.982663 8.833438 2.414490 34 1 0 0.856273 6.508213 4.715122 35 1 0 -0.442615 10.492101 4.624806 36 1 0 3.766576 8.309372 6.712130 37 1 0 0.510212 4.672851 9.357708 38 1 0 0.301906 5.402398 11.507392 39 1 0 -0.386409 6.377728 13.651185 40 1 0 0.828519 10.270486 12.276992 41 1 0 1.508855 9.282359 10.111869 42 1 0 5.361583 8.118935 4.807353 43 1 0 5.603856 6.362665 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229619 0.000000 3 F 5.949967 5.304363 0.000000 4 O 2.854367 4.920003 4.232108 0.000000 5 H 3.745910 5.077699 4.343612 0.978021 0.000000 6 N 7.611238 6.967314 4.048313 4.816696 4.108557 7 N 5.598106 5.954218 4.027614 2.744974 1.927819 8 N 5.648546 6.164451 2.987656 2.949732 2.510230 9 N 2.566247 5.587108 5.270919 4.211310 5.162762 10 N 9.354017 11.582912 12.165323 11.763927 12.726495 11 C 6.850078 6.452825 4.489045 4.014826 3.157246 12 C 6.914101 6.764565 3.023120 4.249072 3.759575 13 C 4.685736 6.135177 2.785782 2.416355 2.488766 14 C 3.358689 4.913139 2.985494 1.375151 1.905476 15 C 3.723774 3.689667 2.414872 2.490284 2.933897 16 C 3.612800 2.338419 3.611810 2.802065 3.142719 17 C 4.724144 1.343247 4.000293 4.126236 4.356227 18 C 5.642008 2.402799 3.561324 5.045002 5.309827 19 C 5.842715 3.592786 2.339821 4.874907 5.119867 20 C 5.124277 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225244 2.398608 3.203458 22 C 1.742210 5.013655 4.638875 2.912927 3.868702 23 C 1.714175 6.005173 7.030230 4.523075 5.440802 24 C 2.542454 6.113863 6.597554 4.952418 5.915276 25 C 3.988949 7.097436 7.629346 6.409298 7.373514 26 C 4.704784 8.064032 8.977469 7.375119 8.331297 27 C 6.080028 9.110958 10.008663 8.709572 9.670550 28 C 6.765879 9.304251 9.874198 9.180375 10.144013 29 C 6.299478 8.491418 8.672728 8.434109 9.383621 30 C 4.982987 7.358782 7.467254 7.048848 7.997615 31 C 8.196648 10.546401 11.124771 10.608454 11.571502 32 H 7.363334 6.705827 5.453946 4.593747 3.651422 33 H 7.417270 7.261195 2.767660 4.940305 4.603875 34 H 3.020679 2.591158 4.493310 2.425175 2.778109 35 H 6.287164 2.660313 4.490246 6.026173 6.334296 36 H 3.732910 5.618046 2.995915 3.325779 4.055102 37 H 2.445763 6.606321 8.069471 5.293593 6.157236 38 H 4.432043 8.174267 9.334628 7.230853 8.160632 39 H 6.776564 9.925177 11.030125 9.501260 10.452806 40 H 7.123157 8.894669 8.797391 9.049819 9.978159 41 H 4.920531 6.859717 6.529013 6.602164 7.518883 42 H 5.269696 6.508435 2.254381 3.352144 3.524807 43 H 4.697691 6.961451 3.828028 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618408 6.149571 0.000000 10 N 15.665465 14.235331 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400110 12 C 1.323194 2.200122 1.340159 7.188091 14.596298 13 C 3.609606 2.432524 1.452940 4.917902 12.382529 14 C 4.478259 2.869540 2.437421 3.778570 11.382357 15 C 4.910347 3.726486 3.280992 3.577469 10.925810 16 C 5.525785 4.200929 4.192564 3.977541 11.034924 17 C 6.098559 5.142258 5.120023 4.764478 11.225873 18 C 6.359800 5.811041 5.489299 5.029879 11.069181 19 C 5.629132 5.334695 4.735793 4.991513 11.295064 20 C 4.744844 4.252471 3.528430 4.468583 11.369718 21 C 5.769973 4.327318 3.756564 2.409137 9.955584 22 C 7.077924 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256632 7.183227 2.307307 7.767045 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979138 8.586942 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737201 4.831670 27 C 13.031121 11.342161 10.983384 4.876943 3.509229 28 C 13.200976 11.689025 11.194542 5.074826 2.595166 29 C 12.165531 10.800687 10.209805 4.230156 3.509776 30 C 10.840124 9.427252 8.869313 2.846660 4.832414 31 C 14.558301 13.094837 12.565372 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146067 33 H 2.151142 3.228109 2.128609 7.335678 14.520023 34 H 5.849456 4.196170 4.458602 4.073019 11.134472 35 H 7.388256 6.890952 6.573352 5.481268 10.802823 36 H 6.017296 4.873334 4.030271 2.576579 9.736081 37 H 10.051690 8.035447 8.076282 3.350258 7.729691 38 H 11.845976 9.956114 9.789078 4.091138 5.632942 39 H 13.942458 12.180183 11.882165 5.839037 3.491988 40 H 12.478350 11.273562 10.588477 4.862995 3.493080 41 H 10.061601 8.801473 8.150117 2.481061 5.648277 42 H 3.934257 3.308037 2.069268 4.967143 12.172045 43 H 4.155992 2.792321 2.085213 5.150358 12.513563 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644957 4.113921 2.695955 1.577706 0.000000 16 C 5.021626 5.027143 3.890897 2.589625 1.476316 17 C 5.726007 5.711832 4.984421 3.826515 2.448320 18 C 6.289937 5.844778 5.306068 4.376215 2.812313 19 C 5.789552 4.943465 4.520924 3.906186 2.442494 20 C 4.864312 3.896231 3.188052 2.689842 1.467197 21 C 5.469971 4.785523 2.599135 1.467058 1.586588 22 C 6.606104 6.171737 3.887824 2.619373 2.679696 23 C 8.505251 8.404519 6.089241 4.792491 4.887787 24 C 8.791402 8.375732 6.050996 4.834616 4.712713 25 C 10.188743 9.646703 7.336806 6.189786 5.937511 26 C 11.279651 10.865041 8.500521 7.333143 7.178857 27 C 12.569215 12.057792 9.711615 8.584610 8.344294 28 C 12.872230 12.166010 9.907438 8.852445 8.462437 29 C 11.937537 11.099087 8.936290 7.939745 7.447108 30 C 10.574424 9.795804 7.607493 6.570259 6.118063 31 C 14.267239 13.502446 11.269552 10.247527 9.816377 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061983 4.424984 34 H 5.110603 5.455585 4.160107 2.758248 2.217531 35 H 7.341244 6.891687 6.352958 5.386900 3.813213 36 H 5.941801 4.880691 2.756760 2.175212 2.211894 37 H 9.280218 9.329027 7.030970 5.733316 5.866132 38 H 11.216720 10.978595 8.584624 7.387063 7.378416 39 H 13.423550 12.993922 10.616236 9.476016 9.294192 40 H 12.358492 11.378622 9.331411 8.420113 7.825729 41 H 9.895279 8.989970 6.913655 5.949700 5.388362 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175900 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741730 4.075264 3.659966 2.644532 22 C 3.097981 4.146969 4.666201 4.600610 3.857443 23 C 4.748959 5.608744 6.341460 6.640801 6.123947 24 C 4.808878 5.543887 5.971879 6.149622 5.719507 25 C 6.040130 6.588662 6.824446 7.025614 6.758670 26 C 7.157961 7.707494 8.052531 8.349305 8.087576 27 C 8.343446 8.780438 8.991016 9.289917 9.131293 28 C 8.570327 8.887678 8.871303 9.091627 9.042246 29 C 7.671779 7.947203 7.782052 7.900417 7.883264 30 C 6.365376 6.746658 6.682008 6.777374 6.653793 31 C 9.925123 10.165403 10.063473 10.287661 10.313642 32 H 5.546287 6.172355 6.862310 6.520845 5.704340 33 H 5.512605 6.112441 6.000173 4.918113 3.920407 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395630 4.394350 3.716509 2.708997 37 H 5.579951 6.385121 7.204784 7.609452 7.135620 38 H 7.262245 7.902792 8.427183 8.776938 8.434037 39 H 9.229300 9.676625 9.958006 10.307156 10.139913 40 H 8.128701 8.299217 7.947095 7.990282 8.070969 41 H 5.772456 6.113049 5.893503 5.864603 5.762577 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453524 10.878670 33 H 5.002714 6.455977 8.792339 8.602987 9.779287 34 H 2.953049 3.062212 4.298931 4.661975 5.985767 35 H 4.925150 5.327574 6.757409 6.302691 6.966266 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931788 3.482805 1.080098 2.211392 2.943401 38 H 6.288226 4.840284 2.737377 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758859 4.154235 6.485830 6.219347 7.373290 43 H 3.083157 4.120393 6.095780 6.160552 7.452825 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912505 13.227531 13.597638 12.712136 11.339863 33 H 11.050670 12.175303 12.169562 11.034281 9.786156 34 H 6.959072 8.217567 8.618688 7.865152 6.540064 35 H 8.148007 8.965706 8.753403 7.673436 6.706361 36 H 6.255373 7.325713 7.328328 6.259433 4.971736 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736369 9.784374 8.718136 7.449955 43 H 8.519366 9.748346 10.033676 9.152494 7.834409 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.005003 5.503863 6.081073 0.000000 35 H 9.855102 7.875615 6.994345 4.191257 0.000000 36 H 8.646488 6.864668 4.863680 3.962585 5.180591 37 H 6.621882 9.745302 9.770695 5.004189 7.561211 38 H 4.582915 11.781662 11.257171 6.903990 8.592403 39 H 2.675719 14.045223 13.147581 9.022999 9.920017 40 H 2.676319 13.173755 11.220483 8.446144 7.760209 41 H 4.595836 10.704781 8.914377 6.103001 5.948072 42 H 11.093301 5.195741 2.573333 4.785474 6.273274 43 H 11.398767 4.810916 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591584 2.279643 0.000000 39 H 8.314386 4.705792 2.453752 0.000000 40 H 6.591346 6.321159 4.956601 4.303257 0.000000 41 H 4.195502 4.776359 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824423 10.690397 8.998519 43 H 3.228093 6.971489 8.519762 10.598532 9.611385 41 42 43 41 H 0.000000 42 H 6.658450 0.000000 43 H 7.237068 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194422165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852928780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000000 -0.000006 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2633 616. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001218 -0.000000316 -0.000000170 2 9 -0.000000243 -0.000001675 0.000000054 3 9 -0.000001227 0.000001136 0.000000204 4 8 0.000001111 0.000000581 -0.000000261 5 1 0.000001197 0.000000792 -0.000000042 6 7 0.000000090 0.000002099 -0.000000165 7 7 0.000000989 0.000001352 0.000000002 8 7 0.000000183 0.000001731 -0.000000161 9 7 -0.000000002 -0.000000090 -0.000000017 10 7 -0.000000948 -0.000001890 0.000000191 11 6 0.000000463 0.000001695 0.000000109 12 6 -0.000000284 0.000002026 0.000000078 13 6 0.000000274 0.000001697 -0.000000161 14 6 0.000000364 0.000000774 -0.000000091 15 6 -0.000000271 0.000000450 -0.000000022 16 6 0.000000041 -0.000000461 0.000000110 17 6 -0.000000572 -0.000000949 0.000000052 18 6 -0.000001349 -0.000001034 0.000000123 19 6 -0.000001317 0.000000017 0.000000036 20 6 -0.000001093 0.000000370 0.000000113 21 6 0.000000048 0.000000503 0.000000036 22 6 0.000000439 0.000000038 0.000000068 23 6 0.000001342 -0.000000736 -0.000000126 24 6 0.000000483 -0.000000544 -0.000000067 25 6 0.000000201 -0.000000822 -0.000000015 26 6 0.000000731 -0.000001257 -0.000000050 27 6 0.000000387 -0.000001326 0.000000109 28 6 -0.000000393 -0.000001440 0.000000102 29 6 -0.000000958 -0.000001097 0.000000215 30 6 -0.000000606 -0.000000862 0.000000028 31 6 -0.000000701 -0.000001863 -0.000000137 32 1 0.000000988 0.000001455 -0.000000126 33 1 -0.000000751 0.000002398 0.000000032 34 1 0.000000576 -0.000000597 -0.000000013 35 1 -0.000001656 -0.000001302 0.000000138 36 1 -0.000000394 0.000000915 0.000000002 37 1 0.000001655 -0.000001045 -0.000000146 38 1 0.000001308 -0.000001293 -0.000000088 39 1 0.000000771 -0.000001773 -0.000000055 40 1 -0.000001492 -0.000001042 0.000000122 41 1 -0.000000938 -0.000000523 0.000000062 42 1 -0.000000333 0.000001894 0.000000001 43 1 0.000000670 0.000002011 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000085 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.57D-10 DEPred=-9.17D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.47122482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33248 0.66752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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1.79425 -0.00000 -0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 -0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 -0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 -0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 -0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 -0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 -0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96278 A19 1.87521 0.00000 -0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 -0.00000 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0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.257282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728605 5.240400 7.314390 2 9 0 -1.080623 8.017053 3.886934 3 9 0 3.943611 9.708307 4.068852 4 8 0 3.113804 5.632462 4.849653 5 1 0 3.281615 5.418358 3.910225 6 7 0 5.204482 7.488174 0.927170 7 7 0 4.348039 6.049854 2.433597 8 7 0 4.956674 7.084297 3.061665 9 7 0 2.067633 7.504430 8.474070 10 7 0 -0.542163 9.411708 15.373016 11 6 0 4.520765 6.341023 1.156798 12 6 0 5.456243 7.929075 2.149081 13 6 0 4.961088 7.153299 4.512958 14 6 0 3.563058 6.915949 5.054277 15 6 0 2.450659 8.030459 4.956277 16 6 0 1.092900 7.559615 4.618198 17 6 0 0.153875 8.435513 4.211309 18 6 0 0.396594 9.854031 4.352531 19 6 0 1.686358 10.264963 4.332868 20 6 0 2.694064 9.394444 4.473612 21 6 0 3.120400 7.537273 6.307380 22 6 0 2.339101 6.871209 7.369670 23 6 0 1.068040 5.464927 8.880160 24 6 0 1.346595 6.719944 9.346407 25 6 0 0.942618 7.281767 10.650071 26 6 0 0.409588 6.470481 11.659743 27 6 0 0.023982 7.013119 12.874829 28 6 0 0.173802 8.386752 13.098869 29 6 0 0.711849 9.207155 12.101299 30 6 0 1.091843 8.653213 10.888941 31 6 0 -0.222061 8.953555 14.356580 32 1 0 4.140575 5.702634 0.372681 33 1 0 5.982612 8.833466 2.414490 34 1 0 0.856278 6.508213 4.715130 35 1 0 -0.442615 10.492097 4.624729 36 1 0 3.766577 8.309372 6.712135 37 1 0 0.510209 4.672852 9.357710 38 1 0 0.301887 5.402400 11.507389 39 1 0 -0.386425 6.377730 13.651183 40 1 0 0.828543 10.270481 12.277007 41 1 0 1.508875 9.282354 10.111882 42 1 0 5.361590 8.118932 4.807358 43 1 0 5.603858 6.362660 4.907878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229629 0.000000 3 F 5.949954 5.304372 0.000000 4 O 2.854368 4.919992 4.232109 0.000000 5 H 3.745911 5.077684 4.343623 0.978021 0.000000 6 N 7.611227 6.967242 4.048327 4.816687 4.108549 7 N 5.598106 5.954195 4.027642 2.744974 1.927817 8 N 5.648545 6.164419 2.987667 2.949729 2.510225 9 N 2.566247 5.587138 5.270892 4.211310 5.162763 10 N 9.354018 11.582966 12.165289 11.763927 12.726496 11 C 6.850071 6.452772 4.489072 4.014820 3.157240 12 C 6.914092 6.764502 3.023119 4.249063 3.759566 13 C 4.685739 6.135165 2.785777 2.416354 2.488762 14 C 3.358689 4.913135 2.985489 1.375151 1.905477 15 C 3.723774 3.689665 2.414870 2.490286 2.933902 16 C 3.612801 2.338418 3.611815 2.802061 3.142718 17 C 4.724154 1.343247 4.000299 4.126229 4.356218 18 C 5.642025 2.402798 3.561325 5.044998 5.309818 19 C 5.842729 3.592790 2.339820 4.874909 5.119868 20 C 5.124276 4.060746 1.350447 3.803958 4.058556 21 C 2.868238 4.872098 3.225224 2.398607 3.203458 22 C 1.742210 5.013674 4.638855 2.912927 3.868703 23 C 1.714175 6.005198 7.030211 4.523075 5.440803 24 C 2.542454 6.113897 6.597529 4.952418 5.915277 25 C 3.988950 7.097477 7.629318 6.409298 7.373515 26 C 4.704785 8.064067 8.977441 7.375119 8.331298 27 C 6.080029 9.110999 10.008634 8.709573 9.670551 28 C 6.765880 9.304300 9.874166 9.180375 10.144015 29 C 6.299479 8.491472 8.672695 8.434108 9.383622 30 C 4.982988 7.358832 7.467222 7.048848 7.997616 31 C 8.196649 10.546452 11.124738 10.608454 11.571503 32 H 7.363327 6.705775 5.453980 4.593742 3.651417 33 H 7.417258 7.261124 2.767633 4.940294 4.603865 34 H 3.020671 2.591156 4.493317 2.425173 2.778114 35 H 6.287193 2.660309 4.490245 6.026173 6.334290 36 H 3.732912 5.618056 2.995881 3.325778 4.055102 37 H 2.445763 6.606346 8.069453 5.293594 6.157236 38 H 4.432044 8.174294 9.334603 7.230854 8.160633 39 H 6.776564 9.925213 11.030096 9.501261 10.452807 40 H 7.123158 8.894727 8.797356 9.049818 9.978160 41 H 4.920532 6.859772 6.528980 6.602163 7.518884 42 H 5.269699 6.508430 2.254367 3.352143 3.524804 43 H 4.697697 6.961439 3.828020 2.595563 2.698116 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172868 6.618410 6.149569 0.000000 10 N 15.665452 14.235333 13.682961 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400104 12 C 1.323194 2.200122 1.340159 7.188079 14.596285 13 C 3.609606 2.432522 1.452939 4.917904 12.382530 14 C 4.478250 2.869544 2.437419 3.778569 11.382356 15 C 4.910327 3.726495 3.280989 3.577469 10.925809 16 C 5.525748 4.200927 4.192549 3.977549 11.034936 17 C 6.098496 5.142241 5.119995 4.764506 11.225914 18 C 6.359730 5.811023 5.489270 5.029918 11.069237 19 C 5.629079 5.334690 4.735774 4.991539 11.295097 20 C 4.744819 4.252479 3.528424 4.468582 11.369718 21 C 5.769962 4.327321 3.756562 2.409137 9.955583 22 C 7.077913 5.392149 5.045394 1.301677 8.877464 23 C 9.189871 7.256632 7.183225 2.307307 7.767046 24 C 9.292848 7.566018 7.256956 1.377057 6.865349 25 C 10.617951 8.979140 8.586941 2.459719 5.389567 26 C 11.798933 10.040423 9.745753 3.737202 4.831671 27 C 13.031109 11.342164 10.983383 4.876944 3.509229 28 C 13.200963 11.689028 11.194540 5.074826 2.595166 29 C 12.165517 10.800690 10.209802 4.230156 3.509775 30 C 10.840110 9.427255 8.869310 2.846660 4.832414 31 C 14.558288 13.094839 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554301 16.146062 33 H 2.151143 3.228109 2.128609 7.335660 14.520003 34 H 5.849431 4.196175 4.458595 4.073016 11.134472 35 H 7.388179 6.890932 6.573324 5.481325 10.802909 36 H 6.017288 4.873337 4.030270 2.576578 9.736080 37 H 10.051678 8.035447 8.076280 3.350257 7.729693 38 H 11.845967 9.956116 9.789080 4.091139 5.632943 39 H 13.942447 12.180185 11.882165 5.839038 3.491989 40 H 12.478335 11.273565 10.588473 4.862994 3.493079 41 H 10.061586 8.801476 8.150113 2.481059 5.648276 42 H 3.934259 3.308037 2.069268 4.967146 12.172046 43 H 4.155997 2.792310 2.085212 5.150364 12.513569 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054391 3.612580 1.517844 0.000000 15 C 4.644951 4.113898 2.695958 1.577709 0.000000 16 C 5.021605 5.027106 3.890892 2.589623 1.476314 17 C 5.725964 5.711775 4.984412 3.826513 2.448319 18 C 6.289891 5.844715 5.306061 4.376216 2.812313 19 C 5.789524 4.943413 4.520922 3.906191 2.442499 20 C 4.864306 3.896201 3.188051 2.689843 1.467196 21 C 5.469966 4.785511 2.599138 1.467057 1.586589 22 C 6.606098 6.171726 3.887826 2.619373 2.679697 23 C 8.505244 8.404509 6.089243 4.792490 4.887786 24 C 8.791396 8.375721 6.050999 4.834615 4.712712 25 C 10.188737 9.646691 7.336809 6.189785 5.937510 26 C 11.279645 10.865031 8.500525 7.333143 7.178855 27 C 12.569209 12.057782 9.711619 8.584610 8.344292 28 C 12.872224 12.165998 9.907440 8.852444 8.462436 29 C 11.937532 11.099072 8.936290 7.939744 7.447108 30 C 10.574419 9.795790 7.607493 6.570257 6.118064 31 C 14.267234 13.502434 11.269553 10.247526 9.816376 32 H 1.080243 3.137454 4.463134 4.870627 5.411463 33 H 3.151358 1.079550 2.875768 4.061969 4.424951 34 H 5.110592 5.455560 4.160105 2.758247 2.217530 35 H 7.341192 6.891621 6.352957 5.386906 3.813216 36 H 5.941798 4.880682 2.756763 2.175210 2.211893 37 H 9.280211 9.329017 7.030972 5.733315 5.866131 38 H 11.216715 10.978588 8.584630 7.387065 7.378414 39 H 13.423544 12.993914 10.616241 9.476017 9.294190 40 H 12.358486 11.378605 9.331409 8.420111 7.825729 41 H 9.895274 8.989954 6.913653 5.949698 5.388364 42 H 4.146629 2.666728 1.086057 2.177809 2.916079 43 H 3.904376 3.175909 1.092807 2.119535 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446045 0.000000 19 C 2.784333 2.389595 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339061 0.000000 21 C 2.639051 3.741740 4.075281 3.659981 2.644532 22 C 3.097986 4.146988 4.666228 4.600631 3.857443 23 C 4.748964 5.608766 6.341490 6.640822 6.123946 24 C 4.808885 5.543915 5.971918 6.149648 5.719506 25 C 6.040139 6.588695 6.824492 7.025643 6.758669 26 C 7.157967 7.707523 8.052572 8.349331 8.087575 27 C 8.343453 8.780470 8.991061 9.289945 9.131292 28 C 8.570337 8.887716 8.871356 9.091659 9.042246 29 C 7.671792 7.947246 7.782110 7.900452 7.883265 30 C 6.365389 6.746699 6.682064 6.777409 6.653794 31 C 9.925134 10.165442 10.063527 10.287694 10.313642 32 H 5.546270 6.172315 6.862266 6.520821 5.704339 33 H 5.512559 6.112373 6.000097 4.918045 3.920361 34 H 1.082050 2.112272 3.396658 3.866307 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395641 4.394369 3.716524 2.708994 37 H 5.579956 6.385142 7.204813 7.609472 7.135619 38 H 7.262248 7.902814 8.427217 8.776960 8.434035 39 H 9.229306 9.676654 9.958048 10.307182 10.139911 40 H 8.128716 8.299263 7.947158 7.990320 8.070971 41 H 5.772472 6.113095 5.893564 5.864642 5.762580 42 H 4.309330 5.251266 5.279074 4.282280 2.975569 43 H 4.676041 5.872329 6.293940 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493006 5.522038 4.950442 3.765442 2.422072 30 C 5.133329 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295023 7.319066 9.048435 9.453518 10.878665 33 H 5.002696 6.455962 8.792325 8.602971 9.779270 34 H 2.953045 3.062207 4.298926 4.661971 5.985764 35 H 4.925177 5.327615 6.757456 6.302750 6.966336 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485148 3.744679 4.035371 2.679222 2.147707 42 H 2.758863 4.154238 6.485833 6.219350 7.373293 43 H 3.083162 4.120398 6.095785 6.160559 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227525 13.597634 12.712133 11.339859 33 H 11.050656 12.175288 12.169544 11.034259 9.786135 34 H 6.959066 8.217562 8.618686 7.865153 6.540065 35 H 8.148072 8.965777 8.753485 7.673524 6.706445 36 H 6.255375 7.325714 7.328328 6.259430 4.971733 37 H 2.922491 4.252458 5.282281 5.303569 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736373 9.784376 8.718136 7.449955 43 H 8.519375 9.748355 10.033683 9.152498 7.834413 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458303 4.167036 0.000000 34 H 10.005002 5.503856 6.081041 0.000000 35 H 9.855186 7.875563 6.994266 4.191256 0.000000 36 H 8.646487 6.864666 4.863666 3.962581 5.180622 37 H 6.621884 9.745294 9.770681 5.004184 7.561257 38 H 4.582915 11.781655 11.257161 6.903981 8.592457 39 H 2.675719 14.045217 13.147569 9.022992 9.920084 40 H 2.676319 13.173752 11.220458 8.446147 7.760304 41 H 4.595836 10.704778 8.914352 6.103005 5.948163 42 H 11.093303 5.195742 2.573334 4.785474 6.273281 43 H 11.398773 4.810909 3.530626 4.753720 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591588 2.279641 0.000000 39 H 8.314389 4.705792 2.453751 0.000000 40 H 6.591341 6.321161 4.956601 4.303257 0.000000 41 H 4.195496 4.776361 4.296313 4.955367 2.475280 42 H 2.491688 7.491132 8.824430 10.690402 8.998518 43 H 3.228101 6.971493 8.519774 10.598543 9.611387 41 42 43 41 H 0.000000 42 H 6.658448 0.000000 43 H 7.237068 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195998800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854505360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2657 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2841 1258. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001420 -0.000000221 -0.000000067 2 9 -0.000000257 -0.000001625 0.000000044 3 9 -0.000001113 0.000001157 -0.000000032 4 8 0.000001106 0.000000833 0.000000092 5 1 0.000001223 0.000000794 -0.000000214 6 7 -0.000000146 0.000001949 0.000000233 7 7 0.000000652 0.000001507 -0.000000290 8 7 0.000000270 0.000001872 0.000000055 9 7 0.000000119 -0.000000195 -0.000000058 10 7 -0.000001009 -0.000001982 0.000000061 11 6 0.000000754 0.000001467 -0.000000269 12 6 -0.000000005 0.000002147 -0.000000097 13 6 0.000000160 0.000001734 0.000000084 14 6 0.000000105 0.000000571 -0.000000094 15 6 -0.000000057 0.000000339 0.000000131 16 6 -0.000000100 -0.000000537 -0.000000057 17 6 -0.000000467 -0.000001055 0.000000080 18 6 -0.000001126 -0.000000625 0.000000135 19 6 -0.000001813 -0.000000346 0.000000223 20 6 -0.000001069 0.000000510 0.000000071 21 6 0.000000074 0.000000631 -0.000000125 22 6 0.000000341 0.000000139 -0.000000089 23 6 0.000001133 -0.000000711 -0.000000081 24 6 0.000000478 -0.000000620 -0.000000013 25 6 0.000000209 -0.000000920 0.000000014 26 6 0.000000676 -0.000001196 -0.000000010 27 6 0.000000398 -0.000001482 -0.000000071 28 6 -0.000000460 -0.000001419 0.000000067 29 6 -0.000000879 -0.000001151 0.000000083 30 6 -0.000000581 -0.000000761 0.000000087 31 6 -0.000000561 -0.000001693 0.000000131 32 1 0.000000988 0.000001434 -0.000000123 33 1 -0.000000700 0.000002352 0.000000041 34 1 0.000000590 -0.000000631 -0.000000075 35 1 -0.000001624 -0.000001369 0.000000210 36 1 -0.000000373 0.000000871 0.000000077 37 1 0.000001615 -0.000001055 -0.000000110 38 1 0.000001270 -0.000001310 -0.000000111 39 1 0.000000728 -0.000001781 -0.000000030 40 1 -0.000001462 -0.000001009 0.000000153 41 1 -0.000000914 -0.000000530 0.000000080 42 1 -0.000000306 0.000001901 -0.000000017 43 1 0.000000714 0.000002016 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000064 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 5.00D-12 DEPred=-1.26D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.85919657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74629 0.25371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00900 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000048 0.000004 NO Predicted change in Energy=-2.599046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728640 5.240384 7.314400 2 9 0 -1.080634 8.017104 3.887016 3 9 0 3.943619 9.708293 4.068818 4 8 0 3.113792 5.632457 4.849640 5 1 0 3.281589 5.418361 3.910208 6 7 0 5.204495 7.488161 0.927157 7 7 0 4.348004 6.049862 2.433575 8 7 0 4.956669 7.084285 3.061648 9 7 0 2.067643 7.504424 8.474065 10 7 0 -0.542229 9.411722 15.372979 11 6 0 4.520743 6.341030 1.156778 12 6 0 5.456268 7.929049 2.149070 13 6 0 4.961087 7.153281 4.512942 14 6 0 3.563059 6.915939 5.054268 15 6 0 2.450673 8.030460 4.956286 16 6 0 1.092901 7.559633 4.618226 17 6 0 0.153876 8.435546 4.211371 18 6 0 0.396613 9.854060 4.352607 19 6 0 1.686381 10.264973 4.332916 20 6 0 2.694083 9.394445 4.473622 21 6 0 3.120420 7.537261 6.307379 22 6 0 2.339120 6.871198 7.369671 23 6 0 1.068067 5.464915 8.880166 24 6 0 1.346609 6.719937 9.346405 25 6 0 0.942619 7.281765 10.650063 26 6 0 0.409641 6.470472 11.659756 27 6 0 0.024018 7.013114 12.874834 28 6 0 0.173771 8.386759 13.098846 29 6 0 0.711768 9.207169 12.101255 30 6 0 1.091779 8.653223 10.888904 31 6 0 -0.222108 8.953566 14.356549 32 1 0 4.140535 5.702656 0.372657 33 1 0 5.982666 8.833422 2.414482 34 1 0 0.856271 6.508232 4.715150 35 1 0 -0.442580 10.492133 4.624837 36 1 0 3.766610 8.309348 6.712135 37 1 0 0.510238 4.672839 9.357719 38 1 0 0.301995 5.402381 11.507424 39 1 0 -0.386348 6.377720 13.651206 40 1 0 0.828410 10.270505 12.276941 41 1 0 1.508772 9.282369 10.111829 42 1 0 5.361598 8.118909 4.807344 43 1 0 5.603855 6.362635 4.907856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949970 5.304365 0.000000 4 O 2.854366 4.920000 4.232107 0.000000 5 H 3.745911 5.077696 4.343611 0.978022 0.000000 6 N 7.611238 6.967308 4.048312 4.816695 4.108556 7 N 5.598105 5.954212 4.027613 2.744973 1.927817 8 N 5.648543 6.164447 2.987654 2.949731 2.510229 9 N 2.566247 5.587084 5.270913 4.211311 5.162762 10 N 9.354015 11.582840 12.165313 11.763927 12.726493 11 C 6.850078 6.452817 4.489044 4.014825 3.157246 12 C 6.914100 6.764562 3.023120 4.249072 3.759574 13 C 4.685729 6.135175 2.785781 2.416355 2.488765 14 C 3.358686 4.913138 2.985494 1.375150 1.905476 15 C 3.723783 3.689667 2.414872 2.490285 2.933899 16 C 3.612815 2.338419 3.611811 2.802064 3.142720 17 C 4.724166 1.343247 4.000295 4.126234 4.356225 18 C 5.642032 2.402799 3.561325 5.045001 5.309824 19 C 5.842734 3.592786 2.339821 4.874907 5.119866 20 C 5.124287 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225243 2.398609 3.203458 22 C 1.742210 5.013652 4.638873 2.912928 3.868703 23 C 1.714175 6.005176 7.030229 4.523074 5.440803 24 C 2.542454 6.113844 6.597549 4.952418 5.915276 25 C 3.988949 7.097400 7.629339 6.409299 7.373513 26 C 4.704784 8.064024 8.977461 7.375119 8.331297 27 C 6.080028 9.110935 10.008655 8.709573 9.670550 28 C 6.765878 9.304192 9.874188 9.180375 10.144012 29 C 6.299476 8.491330 8.672717 8.434110 9.383619 30 C 4.982986 7.358700 7.467244 7.048849 7.997612 31 C 8.196646 10.546334 11.124761 10.608455 11.571500 32 H 7.363337 6.705818 5.453945 4.593747 3.651421 33 H 7.417268 7.261194 2.767660 4.940305 4.603874 34 H 3.020690 2.591158 4.493312 2.425174 2.778114 35 H 6.287194 2.660312 4.490245 6.026174 6.334295 36 H 3.732906 5.618049 2.995914 3.325779 4.055101 37 H 2.445764 6.606328 8.069471 5.293593 6.157237 38 H 4.432043 8.174292 9.334621 7.230852 8.160632 39 H 6.776564 9.925171 11.030117 9.501261 10.452807 40 H 7.123156 8.894555 8.797380 9.049821 9.978157 41 H 4.920528 6.859608 6.529002 6.602165 7.518879 42 H 5.269689 6.508434 2.254379 3.352143 3.524805 43 H 4.697679 6.961449 3.828027 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149572 0.000000 10 N 15.665462 14.235331 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188091 14.596303 13 C 3.609605 2.432524 1.452940 4.917908 12.382546 14 C 4.478258 2.869540 2.437421 3.778571 11.382360 15 C 4.910347 3.726487 3.280993 3.577457 10.925788 16 C 5.525786 4.200929 4.192564 3.977520 11.034880 17 C 6.098554 5.142252 5.120019 4.764458 11.225818 18 C 6.359789 5.811032 5.489293 5.029865 11.069132 19 C 5.629121 5.334688 4.735787 4.991504 11.295031 20 C 4.744840 4.252467 3.528428 4.468573 11.369696 21 C 5.769972 4.327317 3.756563 2.409138 9.955586 22 C 7.077923 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183226 2.307308 7.767043 24 C 9.292857 7.566016 7.256959 1.377057 6.865348 25 C 10.617961 8.979137 8.586945 2.459720 5.389566 26 C 11.798941 10.040420 9.745752 3.737198 4.831670 27 C 13.031117 11.342160 10.983384 4.876941 3.509228 28 C 13.200972 11.689025 11.194547 5.074826 2.595166 29 C 12.165528 10.800687 10.209814 4.230159 3.509776 30 C 10.840121 9.427252 8.869322 2.846664 4.832414 31 C 14.558297 13.094836 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146055 33 H 2.151142 3.228110 2.128609 7.335679 14.520032 34 H 5.849462 4.196175 4.458606 4.072992 11.134423 35 H 7.388244 6.890943 6.573346 5.481257 10.802767 36 H 6.017294 4.873333 4.030269 2.576585 9.736095 37 H 10.051690 8.035447 8.076281 3.350258 7.729686 38 H 11.845971 9.956111 9.789071 4.091132 5.632943 39 H 13.942454 12.180181 11.882163 5.839034 3.491987 40 H 12.478348 11.273563 10.588491 4.863000 3.493080 41 H 10.061598 8.801473 8.150130 2.481068 5.648277 42 H 3.934257 3.308037 2.069268 4.967150 12.172065 43 H 4.155992 2.792321 2.085213 5.150371 12.513595 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644957 4.113922 2.695956 1.577707 0.000000 16 C 5.021626 5.027144 3.890896 2.589624 1.476315 17 C 5.726000 5.711829 4.984419 3.826514 2.448320 18 C 6.289925 5.844772 5.306067 4.376215 2.812313 19 C 5.789542 4.943458 4.520923 3.906187 2.442495 20 C 4.864308 3.896229 3.188051 2.689844 1.467196 21 C 5.469970 4.785522 2.599135 1.467057 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679694 23 C 8.505250 8.404519 6.089239 4.792489 4.887787 24 C 8.791399 8.375732 6.051000 4.834616 4.712704 25 C 10.188740 9.646704 7.336814 6.189786 5.937497 26 C 11.279648 10.865038 8.500520 7.333141 7.178850 27 C 12.569212 12.057790 9.711619 8.584609 8.344283 28 C 12.872225 12.166013 9.907452 8.852447 8.462418 29 C 11.937531 11.099093 8.936312 7.939750 7.447081 30 C 10.574418 9.795811 7.607514 6.570263 6.118038 31 C 14.267234 13.502450 11.269567 10.247529 9.816356 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110609 5.455590 4.160108 2.758247 2.217531 35 H 7.341231 6.891679 6.352958 5.386902 3.813214 36 H 5.941800 4.880690 2.756758 2.175212 2.211894 37 H 9.280218 9.329027 7.030968 5.733315 5.866133 38 H 11.216718 10.978587 8.584612 7.387057 7.378416 39 H 13.423548 12.993919 10.616234 9.476014 9.294185 40 H 12.358484 11.378632 9.331441 8.420120 7.825697 41 H 9.895271 8.989980 6.913684 5.949707 5.388328 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175900 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741732 4.075269 3.659971 2.644534 22 C 3.097975 4.146967 4.666205 4.600615 3.857443 23 C 4.748957 5.608748 6.341470 6.640811 6.123950 24 C 4.808860 5.543872 5.971871 6.149618 5.719501 25 C 6.040103 6.588633 6.824425 7.025600 6.758658 26 C 7.157950 7.707488 8.052531 8.349305 8.087571 27 C 8.343427 8.780420 8.991005 9.289909 9.131284 28 C 8.570288 8.887631 8.871264 9.091601 9.042228 29 C 7.671725 7.947133 7.781988 7.900374 7.883237 30 C 6.365323 6.746592 6.681949 6.777335 6.653768 31 C 9.925081 10.165351 10.063427 10.287631 10.313622 32 H 5.546287 6.172347 6.862297 6.520833 5.704336 33 H 5.512606 6.112439 6.000168 4.918109 3.920406 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395634 4.394358 3.716518 2.709001 37 H 5.579952 6.385128 7.204797 7.609463 7.135624 38 H 7.262252 7.902811 8.427206 8.776952 8.434039 39 H 9.229291 9.676620 9.958007 10.307157 10.139908 40 H 8.128634 8.299126 7.947008 7.990224 8.070936 41 H 5.772386 6.112959 5.893417 5.864545 5.762543 42 H 4.309330 5.251268 5.279072 4.282276 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522040 4.950438 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727394 6.620122 5.705394 4.229604 32 H 6.295025 7.319070 9.048442 9.453520 10.878664 33 H 5.002713 6.455977 8.792338 8.602988 9.779290 34 H 2.953044 3.062200 4.298922 4.661950 5.985734 35 H 4.925159 5.327582 6.757426 6.302687 6.966246 36 H 1.085130 2.130342 4.480324 3.914335 4.953598 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288219 4.840279 2.737381 2.738096 2.162764 39 H 8.220325 6.865085 5.070636 4.653124 3.404455 40 H 6.954107 6.157827 5.889754 4.632829 3.404753 41 H 4.485159 3.744684 4.035366 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219352 7.373300 43 H 3.083157 4.120395 6.095779 6.160561 7.452841 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597629 12.712123 11.339851 33 H 11.050667 12.175302 12.169569 11.034294 9.786168 34 H 6.959056 8.217543 8.618644 7.865094 6.540008 35 H 8.148013 8.965698 8.753359 7.673361 6.706294 36 H 6.255371 7.325714 7.328340 6.259454 4.971758 37 H 2.922495 4.252458 5.282276 5.303561 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736372 9.784390 8.718163 7.449981 43 H 8.519368 9.748355 10.033703 9.152533 7.834446 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458330 4.167037 0.000000 34 H 10.004956 5.503870 6.081078 0.000000 35 H 9.855050 7.875600 6.994339 4.191257 0.000000 36 H 8.646500 6.864666 4.863679 3.962581 5.180602 37 H 6.621878 9.745302 9.770694 5.004184 7.561230 38 H 4.582916 11.781663 11.257160 6.903993 8.592436 39 H 2.675719 14.045221 13.147577 9.022984 9.920024 40 H 2.676319 13.173739 11.220502 8.446074 7.760105 41 H 4.595836 10.704765 8.914395 6.102929 5.947973 42 H 11.093320 5.195741 2.573333 4.785473 6.273275 43 H 11.398796 4.810916 3.530609 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591571 2.279655 0.000000 39 H 8.314383 4.705796 2.453753 0.000000 40 H 6.591375 6.321151 4.956601 4.303256 0.000000 41 H 4.195536 4.776350 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824408 10.690394 8.998557 43 H 3.228092 6.971486 8.519747 10.598534 9.611437 41 42 43 41 H 0.000000 42 H 6.658488 0.000000 43 H 7.237118 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201753467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8860259891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000007 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001149 -0.000000331 -0.000000183 2 9 -0.000000246 -0.000001673 0.000000083 3 9 -0.000001223 0.000001138 0.000000159 4 8 0.000001045 0.000000422 -0.000000328 5 1 0.000001142 0.000000771 -0.000000037 6 7 0.000000277 0.000001987 -0.000000301 7 7 0.000000830 0.000001396 0.000000086 8 7 0.000000289 0.000001649 -0.000000109 9 7 -0.000000002 -0.000000062 0.000000086 10 7 -0.000000866 -0.000001916 0.000000197 11 6 0.000000574 0.000001852 0.000000107 12 6 -0.000000519 0.000002035 -0.000000034 13 6 0.000000280 0.000001632 -0.000000127 14 6 0.000000593 0.000001194 -0.000000033 15 6 -0.000000395 0.000000089 -0.000000079 16 6 0.000000061 -0.000000403 0.000000047 17 6 -0.000000572 -0.000000909 -0.000000002 18 6 -0.000001463 -0.000001006 0.000000175 19 6 -0.000001264 0.000000021 0.000000089 20 6 -0.000001029 0.000000412 0.000000086 21 6 -0.000000024 0.000000485 0.000000189 22 6 0.000000488 0.000000014 -0.000000010 23 6 0.000001304 -0.000000710 -0.000000134 24 6 0.000000523 -0.000000543 -0.000000058 25 6 0.000000195 -0.000000821 -0.000000033 26 6 0.000000655 -0.000001264 -0.000000093 27 6 0.000000336 -0.000001505 0.000000063 28 6 -0.000000310 -0.000001439 0.000000056 29 6 -0.000000843 -0.000001005 0.000000155 30 6 -0.000000538 -0.000000883 0.000000026 31 6 -0.000000867 -0.000001766 0.000000006 32 1 0.000001022 0.000001462 -0.000000090 33 1 -0.000000762 0.000002367 0.000000040 34 1 0.000000588 -0.000000624 -0.000000034 35 1 -0.000001625 -0.000001324 0.000000178 36 1 -0.000000426 0.000000964 -0.000000034 37 1 0.000001689 -0.000001044 -0.000000173 38 1 0.000001226 -0.000001240 -0.000000090 39 1 0.000000720 -0.000001768 -0.000000065 40 1 -0.000001418 -0.000001052 0.000000153 41 1 -0.000000906 -0.000000533 0.000000111 42 1 -0.000000322 0.000001901 0.000000019 43 1 0.000000634 0.000002034 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000059 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities 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= 1.33D-10 DEPred=-2.60D-11 R=-5.13D+00 Trust test=-5.13D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.29739206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978667D-03 Quartic linear search produced a step of -0.93643. Iteration 1 RMS(Cart)= 0.00006149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 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0.00000 2.58419 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 -0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 -0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 -0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 0.00000 1.86627 A3 1.79425 -0.00000 -0.00000 0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 -0.00000 0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A6 2.09527 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-0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000061 0.000004 NO Predicted change in Energy=-1.977626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728593 5.240407 7.314385 2 9 0 -1.080637 8.017037 3.886934 3 9 0 3.943587 9.708307 4.068818 4 8 0 3.113806 5.632463 4.849655 5 1 0 3.281617 5.418359 3.910227 6 7 0 5.204517 7.488168 0.927177 7 7 0 4.348043 6.049862 2.433599 8 7 0 4.956681 7.084302 3.061669 9 7 0 2.067627 7.504434 8.474067 10 7 0 -0.542145 9.411704 15.373025 11 6 0 4.520788 6.341024 1.156801 12 6 0 5.456270 7.929071 2.149088 13 6 0 4.961084 7.153309 4.512963 14 6 0 3.563052 6.915954 5.054275 15 6 0 2.450650 8.030456 4.956266 16 6 0 1.092892 7.559606 4.618187 17 6 0 0.153860 8.435501 4.211307 18 6 0 0.396573 9.854020 4.352537 19 6 0 1.686335 10.264954 4.332865 20 6 0 2.694047 9.394441 4.473597 21 6 0 3.120387 7.537281 6.307374 22 6 0 2.339091 6.871215 7.369665 23 6 0 1.068032 5.464932 8.880157 24 6 0 1.346591 6.719947 9.346405 25 6 0 0.942619 7.281769 10.650072 26 6 0 0.409569 6.470487 11.659736 27 6 0 0.023968 7.013123 12.874824 28 6 0 0.173813 8.386751 13.098874 29 6 0 0.711881 9.207151 12.101312 30 6 0 1.091870 8.653211 10.888952 31 6 0 -0.222043 8.953553 14.356587 32 1 0 4.140600 5.702636 0.372682 33 1 0 5.982646 8.833457 2.414498 34 1 0 0.856275 6.508201 4.715114 35 1 0 -0.442635 10.492081 4.624747 36 1 0 3.766558 8.309385 6.712129 37 1 0 0.510202 4.672856 9.357706 38 1 0 0.301846 5.402408 11.507373 39 1 0 -0.386455 6.377736 13.651172 40 1 0 0.828594 10.270473 12.277028 41 1 0 1.508916 9.282349 10.111899 42 1 0 5.361580 8.118944 4.807362 43 1 0 5.603856 6.362674 4.907889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229614 0.000000 3 F 5.949960 5.304366 0.000000 4 O 2.854368 4.919998 4.232108 0.000000 5 H 3.745910 5.077689 4.343616 0.978021 0.000000 6 N 7.611235 6.967283 4.048317 4.816695 4.108557 7 N 5.598108 5.954203 4.027623 2.744976 1.927821 8 N 5.648547 6.164436 2.987660 2.949732 2.510230 9 N 2.566247 5.587139 5.270910 4.211309 5.162762 10 N 9.354018 11.582977 12.165314 11.763926 12.726496 11 C 6.850077 6.452799 4.489054 4.014826 3.157247 12 C 6.914099 6.764540 3.023120 4.249071 3.759574 13 C 4.685739 6.135172 2.785781 2.416354 2.488765 14 C 3.358689 4.913137 2.985492 1.375151 1.905477 15 C 3.723770 3.689667 2.414872 2.490284 2.933897 16 C 3.612794 2.338419 3.611812 2.802062 3.142715 17 C 4.724140 1.343247 4.000296 4.126232 4.356220 18 C 5.642007 2.402799 3.561325 5.045000 5.309821 19 C 5.842714 3.592787 2.339821 4.874906 5.119866 20 C 5.124273 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872094 3.225235 2.398608 3.203457 22 C 1.742210 5.013668 4.638867 2.912926 3.868702 23 C 1.714175 6.005188 7.030222 4.523075 5.440802 24 C 2.542454 6.113894 6.597546 4.952417 5.915276 25 C 3.988950 7.097479 7.629338 6.409298 7.373514 26 C 4.704784 8.064054 8.977460 7.375119 8.331297 27 C 6.080029 9.110991 10.008654 8.709572 9.670550 28 C 6.765880 9.304309 9.874189 9.180374 10.144014 29 C 6.299479 8.491496 8.672719 8.434108 9.383622 30 C 4.982988 7.358855 7.467244 7.048847 7.997616 31 C 8.196649 10.546463 11.124762 10.608454 11.571503 32 H 7.363333 6.705799 5.453956 4.593748 3.651423 33 H 7.417267 7.261169 2.767652 4.940303 4.603874 34 H 3.020670 2.591158 4.493313 2.425173 2.778107 35 H 6.287166 2.660311 4.490245 6.026171 6.334291 36 H 3.732913 5.618051 2.995899 3.325779 4.055102 37 H 2.445763 6.606335 8.069463 5.293593 6.157236 38 H 4.432043 8.174266 9.334621 7.230855 8.160632 39 H 6.776564 9.925197 11.030116 9.501261 10.452806 40 H 7.123158 8.894763 8.797381 9.049817 9.978160 41 H 4.920532 6.859810 6.529004 6.602163 7.518884 42 H 5.269699 6.508436 2.254379 3.352143 3.524806 43 H 4.697697 6.961444 3.828027 2.595562 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618409 6.149569 0.000000 10 N 15.665460 14.235332 13.682959 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400110 12 C 1.323194 2.200122 1.340159 7.188085 14.596290 13 C 3.609606 2.432523 1.452940 4.917899 12.382521 14 C 4.478256 2.869542 2.437421 3.778569 11.382356 15 C 4.910338 3.726487 3.280990 3.577475 10.925820 16 C 5.525769 4.200924 4.192557 3.977558 11.034951 17 C 6.098531 5.142246 5.120010 4.764506 11.225923 18 C 6.359770 5.811029 5.489286 5.029909 11.069236 19 C 5.629108 5.334689 4.735784 4.991533 11.295100 20 C 4.744832 4.252470 3.528427 4.468589 11.369730 21 C 5.769968 4.327319 3.756563 2.409137 9.955583 22 C 7.077920 5.392148 5.045395 1.301677 8.877464 23 C 9.189880 7.256634 7.183227 2.307307 7.767047 24 C 9.292856 7.566018 7.256956 1.377057 6.865349 25 C 10.617959 8.979139 8.586940 2.459719 5.389567 26 C 11.798942 10.040424 9.745755 3.737203 4.831670 27 C 13.031118 11.342164 10.983384 4.876945 3.509229 28 C 13.200971 11.689027 11.194538 5.074825 2.595166 29 C 12.165525 10.800687 10.209798 4.230154 3.509776 30 C 10.840118 9.427252 8.869306 2.846658 4.832414 31 C 14.558296 13.094838 12.565368 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146070 33 H 2.151142 3.228110 2.128609 7.335669 14.520009 34 H 5.849445 4.196169 4.458599 4.073031 11.134494 35 H 7.388224 6.890939 6.573339 5.481306 10.802897 36 H 6.017292 4.873335 4.030270 2.576575 9.736075 37 H 10.051687 8.035449 8.076282 3.350258 7.729694 38 H 11.845976 9.956119 9.789085 4.091142 5.632942 39 H 13.942456 12.180186 11.882167 5.839039 3.491988 40 H 12.478343 11.273561 10.588467 4.862992 3.493080 41 H 10.061594 8.801472 8.150107 2.481055 5.648277 42 H 3.934258 3.308037 2.069268 4.967140 12.172035 43 H 4.155994 2.792316 2.085212 5.150354 12.513552 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612587 1.517843 0.000000 15 C 4.644953 4.113912 2.695957 1.577707 0.000000 16 C 5.021614 5.027128 3.890895 2.589624 1.476315 17 C 5.725985 5.711809 4.984417 3.826514 2.448320 18 C 6.289914 5.844753 5.306066 4.376215 2.812313 19 C 5.789537 4.943444 4.520924 3.906187 2.442495 20 C 4.864306 3.896219 3.188052 2.689842 1.467196 21 C 5.469969 4.785518 2.599137 1.467057 1.586588 22 C 6.606102 6.171733 3.887824 2.619373 2.679698 23 C 8.505251 8.404516 6.089241 4.792491 4.887787 24 C 8.791401 8.375728 6.050994 4.834616 4.712717 25 C 10.188743 9.646697 7.336802 6.189785 5.937517 26 C 11.279651 10.865039 8.500524 7.333145 7.178859 27 C 12.569215 12.057788 9.711616 8.584611 8.344298 28 C 12.872230 12.166003 9.907432 8.852444 8.462446 29 C 11.937537 11.099076 8.936277 7.939742 7.447121 30 C 10.574425 9.795794 7.607481 6.570256 6.118077 31 C 14.267240 13.502438 11.269545 10.247525 9.816386 32 H 1.080243 3.137455 4.463135 4.870628 5.411462 33 H 3.151358 1.079550 2.875767 4.061978 4.424973 34 H 5.110596 5.455576 4.160106 2.758248 2.217531 35 H 7.341219 6.891661 6.352958 5.386902 3.813214 36 H 5.941800 4.880687 2.756762 2.175212 2.211893 37 H 9.280218 9.329025 7.030970 5.733316 5.866131 38 H 11.216721 10.978598 8.584634 7.387068 7.378415 39 H 13.423550 12.993921 10.616240 9.476018 9.294193 40 H 12.358492 11.378607 9.331393 8.420108 7.825746 41 H 9.895280 8.989957 6.913636 5.949695 5.388381 42 H 4.146629 2.666728 1.086057 2.177809 2.916079 43 H 3.904379 3.175904 1.092807 2.119534 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639051 3.741735 4.075271 3.659971 2.644531 22 C 3.097987 4.146981 4.666215 4.600620 3.857444 23 C 4.748964 5.608756 6.341474 6.640810 6.123948 24 C 4.808892 5.543913 5.971906 6.149641 5.719512 25 C 6.040150 6.588697 6.824484 7.025639 6.758678 26 C 7.157969 7.707513 8.052554 8.349320 8.087579 27 C 8.343458 8.780464 8.991046 9.289937 9.131298 28 C 8.570352 8.887723 8.871353 9.091659 9.042257 29 C 7.671815 7.947265 7.782119 7.900461 7.883280 30 C 6.365412 6.746718 6.682073 6.777416 6.653809 31 C 9.925149 10.165451 10.063526 10.287696 10.313654 32 H 5.546276 6.172333 6.862286 6.520829 5.704336 33 H 5.512589 6.112416 6.000146 4.918089 3.920392 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477824 4.395635 4.394357 3.716514 2.708995 37 H 5.579955 6.385132 7.204796 7.609459 7.135620 38 H 7.262241 7.902793 8.427188 8.776943 8.434036 39 H 9.229306 9.676641 9.958026 10.307170 10.139915 40 H 8.128745 8.299292 7.947178 7.990336 8.070990 41 H 5.772504 6.113127 5.893587 5.864659 5.762599 42 H 4.309333 5.251270 5.279077 4.282281 2.975571 43 H 4.676042 5.872333 6.293942 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422072 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319070 9.048442 9.453525 10.878671 33 H 5.002707 6.455971 8.792334 8.602980 9.779278 34 H 2.953049 3.062215 4.298934 4.661985 5.985782 35 H 4.925161 5.327593 6.757429 6.302728 6.966317 36 H 1.085130 2.130340 4.480324 3.914328 4.953587 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737374 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653124 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485144 3.744677 4.035374 2.679222 2.147707 42 H 2.758861 4.154235 6.485830 6.219345 7.373285 43 H 3.083160 4.120393 6.095781 6.160550 7.452820 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912505 13.227532 13.597641 12.712141 11.339867 33 H 11.050666 12.175297 12.169551 11.034264 9.786140 34 H 6.959076 8.217575 8.618708 7.865183 6.540095 35 H 8.148039 8.965748 8.753471 7.673525 6.706445 36 H 6.255377 7.325714 7.328323 6.259420 4.971722 37 H 2.922489 4.252456 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736369 9.784366 8.718120 7.449940 43 H 8.519370 9.748347 10.033667 9.152475 7.834391 31 32 33 34 35 31 C 0.000000 32 H 15.005024 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005025 5.503857 6.081062 0.000000 35 H 9.855173 7.875588 6.994317 4.191256 0.000000 36 H 8.646481 6.864666 4.863674 3.962585 5.180602 37 H 6.621885 9.745302 9.770690 5.004190 7.561229 38 H 4.582915 11.781661 11.257174 6.903981 8.592413 39 H 2.675720 14.045223 13.147579 9.022999 9.920047 40 H 2.676319 13.173761 11.220461 8.446182 7.760318 41 H 4.595836 10.704787 8.914356 6.103042 5.948180 42 H 11.093292 5.195742 2.573334 4.785475 6.273280 43 H 11.398756 4.810912 3.530616 4.753720 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591594 2.279633 0.000000 39 H 8.314391 4.705789 2.453751 0.000000 40 H 6.591328 6.321165 4.956600 4.303256 0.000000 41 H 4.195479 4.776365 4.296313 4.955367 2.475280 42 H 2.491686 7.491130 8.824434 10.690401 8.998497 43 H 3.228100 6.971490 8.519777 10.598539 9.611359 41 42 43 41 H 0.000000 42 H 6.658427 0.000000 43 H 7.237040 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259048 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9190534027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8849040737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000017 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1760 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000000337 -0.000000159 2 9 -0.000000278 -0.000001688 0.000000014 3 9 -0.000001314 0.000001073 0.000000113 4 8 0.000001165 0.000000561 -0.000000259 5 1 0.000001177 0.000000794 -0.000000051 6 7 0.000000114 0.000002046 -0.000000183 7 7 0.000000903 0.000001395 0.000000021 8 7 0.000000097 0.000001796 -0.000000131 9 7 -0.000000026 -0.000000110 -0.000000002 10 7 -0.000000894 -0.000001943 0.000000112 11 6 0.000000532 0.000001714 0.000000079 12 6 -0.000000217 0.000001954 0.000000040 13 6 0.000000260 0.000001671 -0.000000122 14 6 0.000000273 0.000000763 -0.000000116 15 6 -0.000000189 0.000000459 -0.000000103 16 6 0.000000002 -0.000000433 0.000000085 17 6 -0.000000534 -0.000000962 0.000000178 18 6 -0.000001396 -0.000001031 0.000000108 19 6 -0.000001303 0.000000066 0.000000094 20 6 -0.000000986 0.000000373 0.000000158 21 6 0.000000026 0.000000492 0.000000109 22 6 0.000000405 0.000000061 0.000000045 23 6 0.000001264 -0.000000690 -0.000000180 24 6 0.000000538 -0.000000525 -0.000000029 25 6 0.000000171 -0.000000800 -0.000000014 26 6 0.000000759 -0.000001247 -0.000000088 27 6 0.000000327 -0.000001487 0.000000058 28 6 -0.000000329 -0.000001519 -0.000000036 29 6 -0.000000826 -0.000001004 0.000000099 30 6 -0.000000643 -0.000000907 -0.000000017 31 6 -0.000000835 -0.000001687 0.000000228 32 1 0.000001006 0.000001457 -0.000000116 33 1 -0.000000754 0.000002394 0.000000039 34 1 0.000000595 -0.000000609 -0.000000066 35 1 -0.000001649 -0.000001305 0.000000169 36 1 -0.000000350 0.000000864 0.000000007 37 1 0.000001647 -0.000001044 -0.000000158 38 1 0.000001283 -0.000001275 -0.000000081 39 1 0.000000746 -0.000001771 -0.000000037 40 1 -0.000001463 -0.000001028 0.000000154 41 1 -0.000000915 -0.000000531 0.000000096 42 1 -0.000000377 0.000001945 -0.000000014 43 1 0.000000721 0.000002054 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities 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= -1.32D-10 DEPred=-1.98D-11 R= 6.69D+00 Trust test= 6.69D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.96293806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978617D-03 Quartic linear search produced a step of -0.06027. Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 -0.00000 0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 -0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 -0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 -0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 -0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 -0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 -0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 -0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 -0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 -0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 -0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96278 0.00000 -0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 -0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11391 -0.00000 -0.00000 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0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.449427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728599 5.240405 7.314386 2 9 0 -1.080632 8.017043 3.886937 3 9 0 3.943596 9.708307 4.068830 4 8 0 3.113807 5.632463 4.849655 5 1 0 3.281617 5.418359 3.910227 6 7 0 5.204503 7.488168 0.927173 7 7 0 4.348041 6.049858 2.433599 8 7 0 4.956678 7.084300 3.061668 9 7 0 2.067629 7.504433 8.474068 10 7 0 -0.542153 9.411705 15.373022 11 6 0 4.520778 6.341022 1.156801 12 6 0 5.456259 7.929071 2.149084 13 6 0 4.961086 7.153307 4.512961 14 6 0 3.563055 6.915953 5.054276 15 6 0 2.450654 8.030458 4.956270 16 6 0 1.092895 7.559609 4.618192 17 6 0 0.153865 8.435506 4.211310 18 6 0 0.396581 9.854024 4.352535 19 6 0 1.686344 10.264958 4.332866 20 6 0 2.694054 9.394442 4.473602 21 6 0 3.120392 7.537279 6.307376 22 6 0 2.339095 6.871213 7.369667 23 6 0 1.068037 5.464930 8.880158 24 6 0 1.346593 6.719946 9.346406 25 6 0 0.942619 7.281768 10.650071 26 6 0 0.409574 6.470485 11.659737 27 6 0 0.023971 7.013121 12.874824 28 6 0 0.173808 8.386751 13.098872 29 6 0 0.711870 9.207152 12.101308 30 6 0 1.091861 8.653211 10.888948 31 6 0 -0.222051 8.953553 14.356584 32 1 0 4.140588 5.702633 0.372683 33 1 0 5.982633 8.833459 2.414493 34 1 0 0.856276 6.508206 4.715122 35 1 0 -0.442627 10.492088 4.624740 36 1 0 3.766565 8.309382 6.712131 37 1 0 0.510207 4.672854 9.357707 38 1 0 0.301858 5.402405 11.507377 39 1 0 -0.386447 6.377734 13.651174 40 1 0 0.828577 10.270475 12.277021 41 1 0 1.508904 9.282350 10.111894 42 1 0 5.361583 8.118942 4.807359 43 1 0 5.603858 6.362671 4.907885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229618 0.000000 3 F 5.949957 5.304369 0.000000 4 O 2.854367 4.919997 4.232108 0.000000 5 H 3.745909 5.077689 4.343618 0.978021 0.000000 6 N 7.611231 6.967269 4.048322 4.816691 4.108553 7 N 5.598104 5.954200 4.027629 2.744973 1.927818 8 N 5.648545 6.164430 2.987662 2.949730 2.510228 9 N 2.566247 5.587136 5.270904 4.211309 5.162762 10 N 9.354018 11.582970 12.165305 11.763926 12.726495 11 C 6.850071 6.452789 4.489060 4.014822 3.157243 12 C 6.914096 6.764527 3.023120 4.249067 3.759570 13 C 4.685739 6.135170 2.785778 2.416354 2.488764 14 C 3.358689 4.913137 2.985490 1.375151 1.905477 15 C 3.723771 3.689666 2.414871 2.490285 2.933899 16 C 3.612795 2.338418 3.611813 2.802063 3.142717 17 C 4.724144 1.343247 4.000297 4.126232 4.356221 18 C 5.642013 2.402798 3.561325 5.045000 5.309820 19 C 5.842720 3.592789 2.339821 4.874908 5.119867 20 C 5.124274 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225230 2.398608 3.203457 22 C 1.742210 5.013668 4.638862 2.912926 3.868702 23 C 1.714175 6.005191 7.030217 4.523074 5.440801 24 C 2.542454 6.113893 6.597539 4.952417 5.915276 25 C 3.988950 7.097476 7.629331 6.409297 7.373514 26 C 4.704784 8.064055 8.977453 7.375118 8.331297 27 C 6.080029 9.110990 10.008647 8.709572 9.670550 28 C 6.765881 9.304303 9.874181 9.180374 10.144014 29 C 6.299479 8.491485 8.672710 8.434108 9.383622 30 C 4.982988 7.358845 7.467237 7.048847 7.997615 31 C 8.196649 10.546456 11.124754 10.608454 11.571502 32 H 7.363327 6.705790 5.453965 4.593744 3.651419 33 H 7.417264 7.261153 2.767646 4.940299 4.603870 34 H 3.020669 2.591157 4.493315 2.425175 2.778111 35 H 6.287177 2.660310 4.490245 6.026174 6.334291 36 H 3.732912 5.618052 2.995892 3.325779 4.055102 37 H 2.445763 6.606338 8.069459 5.293592 6.157234 38 H 4.432043 8.174272 9.334614 7.230854 8.160632 39 H 6.776564 9.925198 11.030109 9.501260 10.452806 40 H 7.123159 8.894748 8.797373 9.049818 9.978160 41 H 4.920532 6.859795 6.528996 6.602163 7.518884 42 H 5.269700 6.508433 2.254372 3.352143 3.524805 43 H 4.697697 6.961443 3.828023 2.595563 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618408 6.149568 0.000000 10 N 15.665458 14.235331 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400107 12 C 1.323194 2.200122 1.340159 7.188084 14.596289 13 C 3.609606 2.432523 1.452940 4.917901 12.382525 14 C 4.478254 2.869541 2.437420 3.778569 11.382356 15 C 4.910334 3.726488 3.280989 3.577473 10.925816 16 C 5.525762 4.200925 4.192554 3.977553 11.034944 17 C 6.098519 5.142244 5.120005 4.764504 11.225917 18 C 6.359755 5.811026 5.489280 5.029912 11.069236 19 C 5.629098 5.334689 4.735780 4.991536 11.295100 20 C 4.744828 4.252473 3.528425 4.468587 11.369726 21 C 5.769966 4.327319 3.756562 2.409137 9.955583 22 C 7.077917 5.392147 5.045394 1.301677 8.877465 23 C 9.189875 7.256630 7.183225 2.307307 7.767047 24 C 9.292852 7.566016 7.256956 1.377057 6.865349 25 C 10.617956 8.979138 8.586940 2.459719 5.389567 26 C 11.798938 10.040422 9.745754 3.737203 4.831671 27 C 13.031114 11.342162 10.983384 4.876944 3.509229 28 C 13.200969 11.689026 11.194539 5.074826 2.595166 29 C 12.165523 10.800687 10.209799 4.230154 3.509775 30 C 10.840115 9.427252 8.869307 2.846658 4.832414 31 C 14.558294 13.094837 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146065 33 H 2.151143 3.228109 2.128609 7.335667 14.520009 34 H 5.849440 4.196171 4.458598 4.073023 11.134484 35 H 7.388207 6.890936 6.573333 5.481313 10.802902 36 H 6.017291 4.873335 4.030270 2.576576 9.736077 37 H 10.051682 8.035445 8.076280 3.350257 7.729695 38 H 11.845972 9.956116 9.789083 4.091141 5.632943 39 H 13.942452 12.180183 11.882166 5.839039 3.491989 40 H 12.478341 11.273561 10.588469 4.862992 3.493080 41 H 10.061592 8.801472 8.150109 2.481056 5.648277 42 H 3.934259 3.308037 2.069268 4.967143 12.172040 43 H 4.155995 2.792315 2.085212 5.150358 12.513558 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612585 1.517844 0.000000 15 C 4.644951 4.113907 2.695957 1.577708 0.000000 16 C 5.021610 5.027121 3.890894 2.589624 1.476314 17 C 5.725977 5.711798 4.984415 3.826514 2.448319 18 C 6.289905 5.844740 5.306064 4.376215 2.812313 19 C 5.789532 4.943433 4.520922 3.906189 2.442497 20 C 4.864306 3.896213 3.188051 2.689843 1.467196 21 C 5.469967 4.785516 2.599137 1.467057 1.586589 22 C 6.606099 6.171730 3.887825 2.619373 2.679698 23 C 8.505246 8.404513 6.089241 4.792490 4.887787 24 C 8.791397 8.375725 6.050996 4.834615 4.712716 25 C 10.188739 9.646695 7.336805 6.189785 5.937515 26 C 11.279647 10.865037 8.500525 7.333144 7.178858 27 C 12.569211 12.057787 9.711618 8.584611 8.344296 28 C 12.872226 12.166002 9.907436 8.852444 8.462443 29 C 11.937534 11.099076 8.936282 7.939742 7.447117 30 C 10.574421 9.795793 7.607485 6.570256 6.118073 31 C 14.267236 13.502438 11.269548 10.247526 9.816383 32 H 1.080243 3.137454 4.463135 4.870626 5.411461 33 H 3.151358 1.079550 2.875767 4.061975 4.424965 34 H 5.110594 5.455571 4.160107 2.758248 2.217531 35 H 7.341208 6.891646 6.352957 5.386904 3.813215 36 H 5.941799 4.880686 2.756763 2.175211 2.211893 37 H 9.280212 9.329021 7.030970 5.733315 5.866131 38 H 11.216716 10.978595 8.584633 7.387067 7.378414 39 H 13.423546 12.993919 10.616241 9.476018 9.294192 40 H 12.358489 11.378608 9.331399 8.420109 7.825740 41 H 9.895277 8.989957 6.913642 5.949695 5.388376 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339060 0.000000 21 C 2.639051 3.741736 4.075274 3.659975 2.644531 22 C 3.097986 4.146982 4.666220 4.600625 3.857443 23 C 4.748963 5.608759 6.341480 6.640816 6.123947 24 C 4.808888 5.543912 5.971910 6.149644 5.719510 25 C 6.040144 6.588695 6.824487 7.025641 6.758675 26 C 7.157966 7.707514 8.052559 8.349324 8.087578 27 C 8.343454 8.780464 8.991050 9.289940 9.131296 28 C 8.570345 8.887718 8.871354 9.091660 9.042254 29 C 7.671805 7.947256 7.782116 7.900459 7.883275 30 C 6.365402 6.746710 6.682070 6.777415 6.653804 31 C 9.925142 10.165446 10.063526 10.287696 10.313651 32 H 5.546273 6.172326 6.862278 6.520825 5.704336 33 H 5.512579 6.112402 6.000128 4.918073 3.920381 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394360 3.716517 2.708994 37 H 5.579954 6.385135 7.204803 7.609465 7.135620 38 H 7.262241 7.902797 8.427197 8.776949 8.434035 39 H 9.229304 9.676642 9.958033 10.307175 10.139913 40 H 8.128734 8.299280 7.947171 7.990332 8.070984 41 H 5.772492 6.113115 5.893580 5.864654 5.762593 42 H 4.309331 5.251268 5.279074 4.282279 2.975569 43 H 4.676042 5.872332 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493004 5.522038 4.950443 3.765442 2.422073 30 C 5.133327 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727395 6.620126 5.705395 4.229605 32 H 6.295022 7.319067 9.048436 9.453520 10.878666 33 H 5.002704 6.455968 8.792330 8.602978 9.779276 34 H 2.953047 3.062211 4.298929 4.661977 5.985773 35 H 4.925167 5.327601 6.757440 6.302737 6.966325 36 H 1.085130 2.130341 4.480324 3.914329 4.953588 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288230 4.840288 2.737375 2.738098 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954095 6.157822 5.889761 4.632829 3.404753 41 H 4.485145 3.744678 4.035373 2.679222 2.147707 42 H 2.758862 4.154236 6.485831 6.219347 7.373289 43 H 3.083161 4.120395 6.095782 6.160553 7.452824 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597636 12.712136 11.339862 33 H 11.050664 12.175296 12.169550 11.034264 9.786140 34 H 6.959069 8.217567 8.618698 7.865170 6.540082 35 H 8.148050 8.965758 8.753476 7.673526 6.706447 36 H 6.255377 7.325714 7.328325 6.259423 4.971726 37 H 2.922490 4.252457 5.282282 5.303571 4.304215 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736372 9.784371 8.718126 7.449946 43 H 8.519373 9.748351 10.033673 9.152483 7.834398 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005014 5.503856 6.081055 0.000000 35 H 9.855178 7.875578 6.994299 4.191257 0.000000 36 H 8.646484 6.864666 4.863673 3.962582 5.180608 37 H 6.621885 9.745295 9.770687 5.004186 7.561241 38 H 4.582915 11.781655 11.257171 6.903978 8.592428 39 H 2.675720 14.045217 13.147577 9.022993 9.920060 40 H 2.676320 13.173756 11.220462 8.446168 7.760314 41 H 4.595836 10.704782 8.914356 6.103028 5.948176 42 H 11.093297 5.195742 2.573334 4.785475 6.273279 43 H 11.398763 4.810912 3.530619 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591593 2.279635 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591332 6.321164 4.956600 4.303257 0.000000 41 H 4.195484 4.776364 4.296313 4.955367 2.475280 42 H 2.491688 7.491131 8.824434 10.690403 8.998505 43 H 3.228100 6.971490 8.519778 10.598542 9.611368 41 42 43 41 H 0.000000 42 H 6.658434 0.000000 43 H 7.237049 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259050 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193616401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852123047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000264 -0.000000040 2 9 -0.000000251 -0.000001631 0.000000065 3 9 -0.000001159 0.000001154 -0.000000012 4 8 0.000001059 0.000000772 -0.000000022 5 1 0.000001219 0.000000783 -0.000000173 6 7 -0.000000009 0.000001991 0.000000081 7 7 0.000000710 0.000001506 -0.000000187 8 7 0.000000213 0.000001821 -0.000000066 9 7 0.000000159 -0.000000188 -0.000000034 10 7 -0.000000987 -0.000001961 0.000000132 11 6 0.000000676 0.000001514 -0.000000122 12 6 -0.000000091 0.000002117 0.000000010 13 6 0.000000220 0.000001687 -0.000000011 14 6 0.000000188 0.000000704 -0.000000112 15 6 -0.000000215 0.000000283 0.000000172 16 6 -0.000000023 -0.000000499 -0.000000041 17 6 -0.000000475 -0.000001069 0.000000007 18 6 -0.000001262 -0.000000701 0.000000134 19 6 -0.000001676 -0.000000271 0.000000186 20 6 -0.000000993 0.000000515 0.000000090 21 6 0.000000081 0.000000603 -0.000000042 22 6 0.000000315 0.000000173 -0.000000081 23 6 0.000001095 -0.000000703 -0.000000119 24 6 0.000000480 -0.000000624 -0.000000023 25 6 0.000000188 -0.000000905 -0.000000011 26 6 0.000000708 -0.000001228 0.000000017 27 6 0.000000361 -0.000001422 -0.000000041 28 6 -0.000000427 -0.000001399 0.000000113 29 6 -0.000000862 -0.000001157 0.000000173 30 6 -0.000000636 -0.000000750 0.000000061 31 6 -0.000000579 -0.000001762 -0.000000047 32 1 0.000001002 0.000001430 -0.000000123 33 1 -0.000000713 0.000002363 0.000000026 34 1 0.000000594 -0.000000625 -0.000000076 35 1 -0.000001619 -0.000001353 0.000000220 36 1 -0.000000321 0.000000835 0.000000066 37 1 0.000001623 -0.000001047 -0.000000123 38 1 0.000001236 -0.000001293 -0.000000120 39 1 0.000000703 -0.000001773 -0.000000060 40 1 -0.000001414 -0.000001035 0.000000159 41 1 -0.000000874 -0.000000536 0.000000094 42 1 -0.000000335 0.000001895 -0.000000019 43 1 0.000000698 0.000002047 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000059 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities 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= -1.64D-11 DEPred=-5.45D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.29579717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73264 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53045 R32 2.79177 0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 -0.00000 0.00000 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-0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.697902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728574 5.240419 7.314374 2 9 0 -1.080661 8.017014 3.886948 3 9 0 3.943547 9.708306 4.068757 4 8 0 3.113815 5.632465 4.849657 5 1 0 3.281624 5.418362 3.910229 6 7 0 5.204572 7.488151 0.927183 7 7 0 4.348052 6.049872 2.433604 8 7 0 4.956695 7.084309 3.061675 9 7 0 2.067618 7.504440 8.474062 10 7 0 -0.542110 9.411697 15.373039 11 6 0 4.520823 6.341018 1.156806 12 6 0 5.456311 7.929061 2.149095 13 6 0 4.961081 7.153329 4.512969 14 6 0 3.563047 6.915963 5.054270 15 6 0 2.450638 8.030450 4.956249 16 6 0 1.092880 7.559590 4.618172 17 6 0 0.153836 8.435483 4.211315 18 6 0 0.396540 9.854003 4.352560 19 6 0 1.686299 10.264941 4.332872 20 6 0 2.694021 9.394437 4.473575 21 6 0 3.120371 7.537292 6.307365 22 6 0 2.339076 6.871224 7.369656 23 6 0 1.068014 5.464942 8.880147 24 6 0 1.346580 6.719954 9.346399 25 6 0 0.942617 7.281773 10.650069 26 6 0 0.409537 6.470495 11.659721 27 6 0 0.023946 7.013128 12.874813 28 6 0 0.173831 8.386750 13.098880 29 6 0 0.711927 9.207145 12.101331 30 6 0 1.091906 8.653208 10.888966 31 6 0 -0.222016 8.953549 14.356598 32 1 0 4.140639 5.702628 0.372687 33 1 0 5.982697 8.833442 2.414505 34 1 0 0.856275 6.508182 4.715087 35 1 0 -0.442667 10.492055 4.624796 36 1 0 3.766533 8.309403 6.712121 37 1 0 0.510183 4.672866 9.357695 38 1 0 0.301781 5.402422 11.507346 39 1 0 -0.386501 6.377745 13.651152 40 1 0 0.828672 10.270462 12.277059 41 1 0 1.508975 9.282343 10.111923 42 1 0 5.361561 8.118972 4.807362 43 1 0 5.603859 6.362706 4.907910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229582 0.000000 3 F 5.949970 5.304355 0.000000 4 O 2.854369 4.920011 4.232108 0.000000 5 H 3.745909 5.077703 4.343604 0.978022 0.000000 6 N 7.611247 6.967357 4.048304 4.816704 4.108567 7 N 5.598107 5.954224 4.027591 2.744974 1.927821 8 N 5.648552 6.164469 2.987648 2.949735 2.510236 9 N 2.566246 5.587128 5.270943 4.211309 5.162761 10 N 9.354018 11.582982 12.165356 11.763926 12.726496 11 C 6.850082 6.452849 4.489024 4.014831 3.157253 12 C 6.914111 6.764605 3.023123 4.249080 3.759584 13 C 4.685744 6.135185 2.785787 2.416356 2.488771 14 C 3.358692 4.913143 2.985497 1.375152 1.905476 15 C 3.723762 3.689669 2.414874 2.490281 2.933889 16 C 3.612778 2.338419 3.611805 2.802066 3.142713 17 C 4.724109 1.343247 4.000288 4.126241 4.356229 18 C 5.641969 2.402800 3.561324 5.045004 5.309829 19 C 5.842685 3.592783 2.339822 4.874905 5.119865 20 C 5.124265 4.060745 1.350446 3.803958 4.058548 21 C 2.868239 4.872086 3.225257 2.398608 3.203457 22 C 1.742210 5.013651 4.638889 2.912926 3.868701 23 C 1.714175 6.005156 7.030241 4.523076 5.440802 24 C 2.542454 6.113875 6.597574 4.952418 5.915276 25 C 3.988950 7.097467 7.629372 6.409298 7.373514 26 C 4.704784 8.064020 8.977493 7.375119 8.331297 27 C 6.080028 9.110964 10.008690 8.709573 9.670550 28 C 6.765881 9.304308 9.874228 9.180375 10.144014 29 C 6.299480 8.491517 8.672760 8.434108 9.383623 30 C 4.982989 7.358875 7.467284 7.048847 7.997616 31 C 8.196649 10.546466 11.124803 10.608454 11.571503 32 H 7.363336 6.705847 5.453919 4.593752 3.651427 33 H 7.417284 7.261244 2.767683 4.940314 4.603885 34 H 3.020666 2.591160 4.493304 2.425175 2.778097 35 H 6.287113 2.660316 4.490246 6.026171 6.334296 36 H 3.732915 5.618040 2.995936 3.325779 4.055102 37 H 2.445763 6.606299 8.069480 5.293594 6.157235 38 H 4.432042 8.174210 9.334650 7.230856 8.160632 39 H 6.776563 9.925156 11.030151 9.501261 10.452805 40 H 7.123160 8.894804 8.797425 9.049817 9.978161 41 H 4.920534 6.859853 6.529045 6.602163 7.518886 42 H 5.269704 6.508439 2.254392 3.352144 3.524810 43 H 4.697705 6.961458 3.828035 2.595567 2.698135 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172890 6.618404 6.149569 0.000000 10 N 15.665477 14.235327 13.682955 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804742 15.400119 12 C 1.323194 2.200122 1.340159 7.188098 14.596300 13 C 3.609606 2.432525 1.452940 4.917892 12.382507 14 C 4.478264 2.869536 2.437422 3.778570 11.382355 15 C 4.910358 3.726474 3.280993 3.577485 10.925837 16 C 5.525805 4.200921 4.192570 3.977567 11.034974 17 C 6.098597 5.142260 5.120038 4.764495 11.225927 18 C 6.359845 5.811046 5.489317 5.029883 11.069221 19 C 5.629167 5.334693 4.735805 4.991515 11.295093 20 C 4.744859 4.252460 3.528433 4.468597 11.369747 21 C 5.769981 4.327314 3.756565 2.409137 9.955581 22 C 7.077933 5.392144 5.045397 1.301677 8.877464 23 C 9.189892 7.256632 7.183230 2.307307 7.767048 24 C 9.292870 7.566015 7.256958 1.377057 6.865349 25 C 10.617974 8.979136 8.586940 2.459719 5.389567 26 C 11.798956 10.040422 9.745758 3.737205 4.831670 27 C 13.031133 11.342161 10.983385 4.876946 3.509228 28 C 13.200987 11.689022 11.194535 5.074825 2.595166 29 C 12.165541 10.800682 10.209792 4.230152 3.509776 30 C 10.840134 9.427247 8.869302 2.846655 4.832415 31 C 14.558312 13.094833 12.565364 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554310 16.146080 33 H 2.151142 3.228109 2.128609 7.335688 14.520024 34 H 5.849465 4.196155 4.458602 4.073054 11.134533 35 H 7.388308 6.890958 6.573369 5.481260 10.802860 36 H 6.017301 4.873330 4.030272 2.576570 9.736066 37 H 10.051699 8.035448 8.076286 3.350258 7.729697 38 H 11.845990 9.956119 9.789092 4.091146 5.632941 39 H 13.942470 12.180183 11.882170 5.839041 3.491988 40 H 12.478359 11.273554 10.588458 4.862988 3.493081 41 H 10.061611 8.801466 8.150099 2.481050 5.648277 42 H 3.934257 3.308037 2.069268 4.967132 12.172017 43 H 4.155989 2.792330 2.085213 5.150339 12.513521 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612598 1.517843 0.000000 15 C 4.644956 4.113936 2.695953 1.577702 0.000000 16 C 5.021630 5.027165 3.890899 2.589626 1.476317 17 C 5.726027 5.711870 4.984427 3.826517 2.448321 18 C 6.289962 5.844822 5.306072 4.376213 2.812313 19 C 5.789567 4.943501 4.520925 3.906181 2.442491 20 C 4.864312 3.896252 3.188052 2.689841 1.467197 21 C 5.469973 4.785532 2.599135 1.467059 1.586589 22 C 6.606107 6.171745 3.887822 2.619374 2.679699 23 C 8.505257 8.404529 6.089242 4.792493 4.887786 24 C 8.791408 8.375740 6.050990 4.834617 4.712724 25 C 10.188750 9.646709 7.336795 6.189785 5.937528 26 C 11.279657 10.865053 8.500523 7.333148 7.178865 27 C 12.569222 12.057801 9.711612 8.584613 8.344306 28 C 12.872238 12.166014 9.907420 8.852444 8.462461 29 C 11.937546 11.099085 8.936258 7.939740 7.447142 30 C 10.574433 9.795804 7.607463 6.570254 6.118097 31 C 14.267248 13.502448 11.269531 10.247525 9.816402 32 H 1.080243 3.137455 4.463137 4.870628 5.411460 33 H 3.151358 1.079550 2.875766 4.061994 4.425008 34 H 5.110599 5.455598 4.160108 2.758250 2.217533 35 H 7.341273 6.891732 6.352959 5.386894 3.813210 36 H 5.941802 4.880698 2.756759 2.175213 2.211895 37 H 9.280224 9.329036 7.030972 5.733318 5.866129 38 H 11.216727 10.978614 8.584641 7.387074 7.378414 39 H 13.423556 12.993935 10.616240 9.476021 9.294198 40 H 12.358501 11.378615 9.331368 8.420104 7.825771 41 H 9.895289 8.989965 6.913612 5.949691 5.388408 42 H 4.146628 2.666727 1.086057 2.177808 2.916073 43 H 3.904384 3.175894 1.092807 2.119535 3.567424 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412420 1.446048 0.000000 19 C 2.784325 2.389589 1.353785 0.000000 20 C 2.439513 2.727804 2.346117 1.339059 0.000000 21 C 2.639051 3.741724 4.075250 3.659953 2.644531 22 C 3.097986 4.146963 4.666185 4.600597 3.857444 23 C 4.748957 5.608728 6.341433 6.640781 6.123945 24 C 4.808896 5.543895 5.971873 6.149618 5.719516 25 C 6.040161 6.588686 6.824456 7.025620 6.758687 26 C 7.157968 7.707485 8.052509 8.349291 8.087583 27 C 8.343462 8.780443 8.991007 9.289912 9.131305 28 C 8.570371 8.887722 8.871333 9.091648 9.042272 29 C 7.671846 7.947282 7.782117 7.900462 7.883301 30 C 6.365442 6.746733 6.682069 6.777415 6.653828 31 C 9.925171 10.165453 10.063509 10.287687 10.313670 32 H 5.546286 6.172370 6.862331 6.520855 5.704335 33 H 5.512636 6.112488 6.000229 4.918165 3.920443 34 H 1.082050 2.112272 3.396660 3.866298 3.430175 35 H 3.310181 2.180888 1.088803 2.160856 3.326627 36 H 3.477824 4.395623 4.394333 3.716494 2.708997 37 H 5.579946 6.385100 7.204754 7.609429 7.135616 38 H 7.262226 7.902748 8.427130 8.776905 8.434034 39 H 9.229303 9.676610 9.957978 10.307140 10.139919 40 H 8.128787 8.299325 7.947192 7.990349 8.071017 41 H 5.772548 6.113162 5.893604 5.864672 5.762626 42 H 4.309332 5.251271 5.279073 4.282274 2.975566 43 H 4.676047 5.872342 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093799 4.721055 3.028327 2.508334 1.400622 27 C 7.279696 5.973836 4.409572 3.779553 2.421903 28 C 7.451735 6.309446 5.209054 4.270207 2.794402 29 C 6.493000 5.522036 4.950445 3.765442 2.422073 30 C 5.133322 4.137202 3.768417 2.486331 1.400069 31 C 8.829919 7.727394 6.620127 5.705395 4.229605 32 H 6.295026 7.319073 9.048447 9.453530 10.878678 33 H 5.002727 6.455989 8.792351 8.602998 9.779295 34 H 2.953057 3.062228 4.298942 4.662006 5.985810 35 H 4.925129 5.327548 6.757368 6.302673 6.966264 36 H 1.085130 2.130339 4.480324 3.914326 4.953581 37 H 4.931788 3.482805 1.080098 2.211393 2.943404 38 H 6.288237 4.840292 2.737371 2.738099 2.162765 39 H 8.220334 6.865091 5.070632 4.653125 3.404455 40 H 6.954088 6.157819 5.889764 4.632829 3.404753 41 H 4.485137 3.744674 4.035377 2.679223 2.147707 42 H 2.758858 4.154232 6.485831 6.219340 7.373276 43 H 3.083155 4.120388 6.095780 6.160539 7.452802 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912510 13.227537 13.597650 12.712152 11.339877 33 H 11.050686 12.175316 12.169566 11.034277 9.786154 34 H 6.959091 8.217596 8.618744 7.865230 6.540141 35 H 8.147967 8.965681 8.753427 7.673504 6.706422 36 H 6.255378 7.325713 7.328314 6.259405 4.971707 37 H 2.922486 4.252455 5.282285 5.303577 4.304221 38 H 1.084255 2.131088 3.384608 3.872590 3.402103 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144454 1.083307 42 H 8.613643 9.736365 9.784351 8.718096 7.449917 43 H 8.519364 9.748335 10.033641 9.152439 7.834357 31 32 33 34 35 31 C 0.000000 32 H 15.005033 0.000000 33 H 13.458324 4.167037 0.000000 34 H 10.005062 5.503853 6.081094 0.000000 35 H 9.855134 7.875642 6.994403 4.191258 0.000000 36 H 8.646472 6.864667 4.863692 3.962593 5.180565 37 H 6.621888 9.745307 9.770706 5.004196 7.561165 38 H 4.582915 11.781664 11.257196 6.903981 8.592326 39 H 2.675720 14.045227 13.147599 9.023013 9.919969 40 H 2.676319 13.173774 11.220471 8.446238 7.760318 41 H 4.595835 10.704799 8.914367 6.103099 5.948182 42 H 11.093275 5.195740 2.573333 4.785474 6.273270 43 H 11.398728 4.810921 3.530598 4.753724 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591603 2.279623 0.000000 39 H 8.314394 4.705786 2.453750 0.000000 40 H 6.591307 6.321171 4.956600 4.303257 0.000000 41 H 4.195454 4.776372 4.296314 4.955366 2.475279 42 H 2.491683 7.491132 8.824444 10.690402 8.998465 43 H 3.228091 6.971491 8.519785 10.598534 9.611313 41 42 43 41 H 0.000000 42 H 6.658394 0.000000 43 H 7.236996 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259041 0.0643752 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9184856890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8843363770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000013 -0.000024 0.000016 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3198 1150. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001059 -0.000000376 -0.000000312 2 9 -0.000000238 -0.000001708 0.000000020 3 9 -0.000001214 0.000001128 0.000000249 4 8 0.000001220 0.000000512 -0.000000444 5 1 0.000001221 0.000000806 0.000000064 6 7 0.000000332 0.000002109 -0.000000237 7 7 0.000001071 0.000001161 0.000000097 8 7 0.000000035 0.000001775 -0.000000234 9 7 -0.000000071 -0.000000064 -0.000000016 10 7 -0.000000862 -0.000001887 0.000000191 11 6 0.000000293 0.000001824 0.000000314 12 6 -0.000000349 0.000002000 0.000000032 13 6 0.000000203 0.000001668 -0.000000192 14 6 0.000000261 0.000000700 -0.000000199 15 6 -0.000000151 0.000000544 0.000000009 16 6 -0.000000003 -0.000000359 0.000000176 17 6 -0.000000573 -0.000000973 0.000000124 18 6 -0.000001366 -0.000001043 0.000000173 19 6 -0.000001315 0.000000072 -0.000000067 20 6 -0.000001133 0.000000346 0.000000158 21 6 0.000000112 0.000000391 0.000000041 22 6 0.000000482 0.000000016 0.000000199 23 6 0.000001521 -0.000000739 -0.000000170 24 6 0.000000454 -0.000000446 -0.000000060 25 6 0.000000164 -0.000000737 -0.000000023 26 6 0.000000753 -0.000001260 -0.000000167 27 6 0.000000340 -0.000001305 0.000000193 28 6 -0.000000312 -0.000001518 0.000000015 29 6 -0.000000904 -0.000001015 0.000000211 30 6 -0.000000608 -0.000001011 -0.000000033 31 6 -0.000000881 -0.000001821 0.000000038 32 1 0.000001010 0.000001459 -0.000000113 33 1 -0.000000773 0.000002418 0.000000044 34 1 0.000000574 -0.000000573 -0.000000020 35 1 -0.000001613 -0.000001296 0.000000137 36 1 -0.000000406 0.000000935 -0.000000024 37 1 0.000001647 -0.000001038 -0.000000155 38 1 0.000001306 -0.000001283 -0.000000092 39 1 0.000000758 -0.000001760 -0.000000051 40 1 -0.000001475 -0.000001054 0.000000142 41 1 -0.000000926 -0.000000528 0.000000053 42 1 -0.000000357 0.000001930 -0.000000007 43 1 0.000000712 0.000002000 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000104 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities 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= 4.18D-11 DEPred=-2.70D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.54881677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33051 0.66949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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-0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.725405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728598 5.240406 7.314384 2 9 0 -1.080644 8.017041 3.886957 3 9 0 3.943580 9.708304 4.068801 4 8 0 3.113808 5.632463 4.849653 5 1 0 3.281615 5.418361 3.910223 6 7 0 5.204529 7.488160 0.927173 7 7 0 4.348037 6.049866 2.433596 8 7 0 4.956682 7.084302 3.061666 9 7 0 2.067628 7.504434 8.474065 10 7 0 -0.542150 9.411706 15.373020 11 6 0 4.520789 6.341023 1.156798 12 6 0 5.456282 7.929063 2.149085 13 6 0 4.961084 7.153311 4.512960 14 6 0 3.563053 6.915954 5.054272 15 6 0 2.450651 8.030455 4.956266 16 6 0 1.092890 7.559606 4.618192 17 6 0 0.153856 8.435503 4.211324 18 6 0 0.396570 9.854022 4.352559 19 6 0 1.686332 10.264953 4.332878 20 6 0 2.694046 9.394440 4.473596 21 6 0 3.120390 7.537280 6.307373 22 6 0 2.339094 6.871214 7.369664 23 6 0 1.068034 5.464932 8.880155 24 6 0 1.346591 6.719947 9.346403 25 6 0 0.942618 7.281769 10.650069 26 6 0 0.409570 6.470487 11.659734 27 6 0 0.023968 7.013123 12.874821 28 6 0 0.173810 8.386753 13.098870 29 6 0 0.711875 9.207152 12.101307 30 6 0 1.091865 8.653212 10.888947 31 6 0 -0.222049 8.953555 14.356583 32 1 0 4.140598 5.702636 0.372679 33 1 0 5.982665 8.833445 2.414495 34 1 0 0.856275 6.508201 4.715116 35 1 0 -0.442635 10.492082 4.624781 36 1 0 3.766562 8.309383 6.712128 37 1 0 0.510204 4.672855 9.357705 38 1 0 0.301850 5.402408 11.507373 39 1 0 -0.386453 6.377737 13.651170 40 1 0 0.828586 10.270475 12.277022 41 1 0 1.508910 9.282350 10.111894 42 1 0 5.361577 8.118949 4.807357 43 1 0 5.603858 6.362679 4.907889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229608 0.000000 3 F 5.949964 5.304363 0.000000 4 O 2.854368 4.920002 4.232108 0.000000 5 H 3.745910 5.077694 4.343611 0.978021 0.000000 6 N 7.611239 6.967312 4.048316 4.816697 4.108559 7 N 5.598105 5.954210 4.027612 2.744973 1.927818 8 N 5.648548 6.164448 2.987656 2.949732 2.510231 9 N 2.566247 5.587123 5.270919 4.211310 5.162762 10 N 9.354018 11.582948 12.165324 11.763927 12.726496 11 C 6.850077 6.452818 4.489044 4.014826 3.157247 12 C 6.914104 6.764565 3.023124 4.249073 3.759576 13 C 4.685740 6.135176 2.785782 2.416355 2.488767 14 C 3.358690 4.913139 2.985494 1.375151 1.905476 15 C 3.723770 3.689667 2.414872 2.490284 2.933895 16 C 3.612792 2.338419 3.611810 2.802064 3.142716 17 C 4.724134 1.343247 4.000294 4.126236 4.356224 18 C 5.642000 2.402799 3.561324 5.045002 5.309823 19 C 5.842709 3.592786 2.339821 4.874907 5.119865 20 C 5.124273 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872091 3.225243 2.398608 3.203457 22 C 1.742210 5.013658 4.638874 2.912927 3.868702 23 C 1.714175 6.005173 7.030228 4.523075 5.440803 24 C 2.542454 6.113875 6.597554 4.952418 5.915276 25 C 3.988950 7.097456 7.629347 6.409299 7.373514 26 C 4.704784 8.064032 8.977469 7.375120 8.331298 27 C 6.080029 9.110967 10.008664 8.709573 9.670550 28 C 6.765880 9.304282 9.874199 9.180375 10.144014 29 C 6.299479 8.491468 8.672729 8.434109 9.383622 30 C 4.982988 7.358829 7.467255 7.048848 7.997615 31 C 8.196649 10.546435 11.124772 10.608455 11.571503 32 H 7.363333 6.705817 5.453945 4.593747 3.651422 33 H 7.417274 7.261198 2.767666 4.940307 4.603877 34 H 3.020670 2.591158 4.493310 2.425175 2.778106 35 H 6.287155 2.660313 4.490245 6.026172 6.334293 36 H 3.732912 5.618047 2.995912 3.325779 4.055102 37 H 2.445763 6.606319 8.069468 5.293594 6.157236 38 H 4.432043 8.174248 9.334629 7.230856 8.160633 39 H 6.776564 9.925173 11.030125 9.501262 10.452807 40 H 7.123159 8.894734 8.797392 9.049818 9.978160 41 H 4.920532 6.859783 6.529014 6.602163 7.518884 42 H 5.269700 6.508435 2.254380 3.352144 3.524807 43 H 4.697698 6.961450 3.828028 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618406 6.149570 0.000000 10 N 15.665467 14.235329 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400111 12 C 1.323194 2.200122 1.340159 7.188092 14.596297 13 C 3.609606 2.432524 1.452940 4.917899 12.382522 14 C 4.478259 2.869539 2.437421 3.778570 11.382356 15 C 4.910348 3.726483 3.280992 3.577474 10.925817 16 C 5.525785 4.200924 4.192562 3.977551 11.034942 17 C 6.098558 5.142251 5.120020 4.764491 11.225901 18 C 6.359799 5.811034 5.489296 5.029892 11.069210 19 C 5.629131 5.334689 4.735791 4.991522 11.295083 20 C 4.744845 4.252466 3.528429 4.468588 11.369727 21 C 5.769974 4.327316 3.756564 2.409137 9.955583 22 C 7.077926 5.392146 5.045396 1.301677 8.877464 23 C 9.189884 7.256631 7.183228 2.307307 7.767047 24 C 9.292861 7.566016 7.256957 1.377057 6.865349 25 C 10.617965 8.979137 8.586941 2.459719 5.389567 26 C 11.798947 10.040422 9.745756 3.737203 4.831670 27 C 13.031123 11.342161 10.983385 4.876944 3.509229 28 C 13.200978 11.689024 11.194539 5.074825 2.595166 29 C 12.165531 10.800684 10.209799 4.230154 3.509776 30 C 10.840124 9.427249 8.869308 2.846658 4.832414 31 C 14.558302 13.094835 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146069 33 H 2.151142 3.228109 2.128609 7.335679 14.520020 34 H 5.849456 4.196166 4.458601 4.073028 11.134490 35 H 7.388255 6.890945 6.573349 5.481282 10.802859 36 H 6.017297 4.873332 4.030270 2.576576 9.736076 37 H 10.051691 8.035447 8.076283 3.350257 7.729694 38 H 11.845980 9.956117 9.789085 4.091142 5.632942 39 H 13.942461 12.180183 11.882168 5.839039 3.491988 40 H 12.478350 11.273558 10.588468 4.862992 3.493080 41 H 10.061601 8.801469 8.150108 2.481056 5.648277 42 H 3.934258 3.308037 2.069268 4.967140 12.172036 43 H 4.155992 2.792322 2.085213 5.150353 12.513551 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612592 1.517843 0.000000 15 C 4.644955 4.113923 2.695956 1.577706 0.000000 16 C 5.021622 5.027144 3.890896 2.589625 1.476315 17 C 5.726001 5.711833 4.984420 3.826515 2.448320 18 C 6.289931 5.844779 5.306067 4.376214 2.812313 19 C 5.789547 4.943466 4.520923 3.906185 2.442494 20 C 4.864309 3.896233 3.188051 2.689842 1.467197 21 C 5.469970 4.785525 2.599136 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619374 2.679697 23 C 8.505251 8.404521 6.089242 4.792491 4.887786 24 C 8.791402 8.375734 6.050995 4.834616 4.712715 25 C 10.188744 9.646703 7.336803 6.189785 5.937515 26 C 11.279652 10.865044 8.500524 7.333145 7.178858 27 C 12.569216 12.057794 9.711617 8.584612 8.344296 28 C 12.872231 12.166009 9.907433 8.852445 8.462444 29 C 11.937538 11.099083 8.936278 7.939743 7.447119 30 C 10.574425 9.795801 7.607482 6.570256 6.118074 31 C 14.267240 13.502445 11.269545 10.247526 9.816384 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110600 5.455587 4.160107 2.758249 2.217531 35 H 7.341238 6.891688 6.352958 5.386899 3.813213 36 H 5.941800 4.880692 2.756760 2.175212 2.211894 37 H 9.280218 9.329029 7.030971 5.733316 5.866130 38 H 11.216722 10.978602 8.584634 7.387068 7.378413 39 H 13.423550 12.993927 10.616240 9.476019 9.294192 40 H 12.358492 11.378615 9.331394 8.420109 7.825743 41 H 9.895280 8.989964 6.913637 5.949695 5.388378 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741731 4.075265 3.659966 2.644532 22 C 3.097984 4.146972 4.666204 4.600613 3.857443 23 C 4.748958 5.608743 6.341459 6.640801 6.123946 24 C 4.808884 5.543897 5.971888 6.149629 5.719510 25 C 6.040141 6.588678 6.824462 7.025625 6.758675 26 C 7.157961 7.707496 8.052533 8.349307 8.087577 27 C 8.343450 8.780445 8.991023 9.289922 9.131296 28 C 8.570342 8.887702 8.871328 9.091643 9.042254 29 C 7.671805 7.947243 7.782092 7.900444 7.883277 30 C 6.365402 6.746696 6.682047 6.777400 6.653806 31 C 9.925140 10.165429 10.063499 10.287679 10.313651 32 H 5.546281 6.172347 6.862302 6.520838 5.704336 33 H 5.512609 6.112445 6.000177 4.918118 3.920412 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395631 4.394351 3.716509 2.708997 37 H 5.579949 6.385119 7.204782 7.609450 7.135618 38 H 7.262235 7.902778 8.427170 8.776931 8.434034 39 H 9.229299 9.676623 9.958004 10.307156 10.139913 40 H 8.128735 8.299269 7.947149 7.990318 8.070986 41 H 5.772493 6.113104 5.893560 5.864641 5.762596 42 H 4.309331 5.251269 5.279073 4.282276 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522038 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319070 9.048442 9.453524 10.878671 33 H 5.002716 6.455979 8.792341 8.602989 9.779287 34 H 2.953050 3.062214 4.298931 4.661982 5.985778 35 H 4.925151 5.327577 6.757408 6.302702 6.966285 36 H 1.085130 2.130340 4.480324 3.914329 4.953588 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653124 3.404455 40 H 6.954094 6.157822 5.889761 4.632829 3.404753 41 H 4.485144 3.744677 4.035373 2.679223 2.147707 42 H 2.758860 4.154235 6.485831 6.219346 7.373286 43 H 3.083157 4.120392 6.095782 6.160550 7.452820 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227531 13.597640 12.712139 11.339866 33 H 11.050675 12.175306 12.169561 11.034275 9.786151 34 H 6.959072 8.217571 8.618703 7.865177 6.540089 35 H 8.148008 8.965714 8.753433 7.673486 6.706408 36 H 6.255377 7.325714 7.328324 6.259422 4.971724 37 H 2.922489 4.252457 5.282283 5.303572 4.304215 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736370 9.784367 8.718121 7.449941 43 H 8.519370 9.748347 10.033667 9.152475 7.834391 31 32 33 34 35 31 C 0.000000 32 H 15.005023 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.005020 5.503859 6.081077 0.000000 35 H 9.855135 7.875607 6.994349 4.191257 0.000000 36 H 8.646483 6.864666 4.863682 3.962586 5.180592 37 H 6.621885 9.745301 9.770697 5.004188 7.561208 38 H 4.582915 11.781660 11.257181 6.903979 8.592387 39 H 2.675720 14.045222 13.147587 9.022996 9.920015 40 H 2.676319 13.173760 11.220474 8.446176 7.760277 41 H 4.595836 10.704786 8.914368 6.103036 5.948141 42 H 11.093293 5.195741 2.573333 4.785474 6.273274 43 H 11.398756 4.810916 3.530608 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591594 2.279634 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591330 6.321165 4.956600 4.303257 0.000000 41 H 4.195482 4.776365 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824435 10.690402 8.998498 43 H 3.228094 6.971491 8.519777 10.598539 9.611359 41 42 43 41 H 0.000000 42 H 6.658428 0.000000 43 H 7.237040 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259049 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191643678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8850150391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000008 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2677 2474. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000000290 -0.000000181 2 9 -0.000000275 -0.000001658 0.000000035 3 9 -0.000001115 0.000001149 0.000000076 4 8 0.000001122 0.000000706 -0.000000168 5 1 0.000001208 0.000000774 -0.000000084 6 7 0.000000126 0.000002010 -0.000000017 7 7 0.000000848 0.000001424 -0.000000108 8 7 0.000000243 0.000001817 -0.000000087 9 7 0.000000054 -0.000000133 -0.000000020 10 7 -0.000000932 -0.000001947 0.000000120 11 6 0.000000512 0.000001579 -0.000000037 12 6 -0.000000263 0.000002109 0.000000039 13 6 0.000000170 0.000001706 -0.000000018 14 6 0.000000192 0.000000760 -0.000000135 15 6 -0.000000108 0.000000289 0.000000086 16 6 -0.000000054 -0.000000467 0.000000045 17 6 -0.000000457 -0.000001019 0.000000057 18 6 -0.000001186 -0.000000713 0.000000114 19 6 -0.000001709 -0.000000238 0.000000117 20 6 -0.000001089 0.000000446 0.000000147 21 6 0.000000111 0.000000536 -0.000000040 22 6 0.000000402 0.000000101 0.000000032 23 6 0.000001275 -0.000000730 -0.000000099 24 6 0.000000472 -0.000000549 -0.000000049 25 6 0.000000190 -0.000000866 -0.000000011 26 6 0.000000688 -0.000001237 -0.000000058 27 6 0.000000373 -0.000001441 0.000000012 28 6 -0.000000393 -0.000001422 0.000000071 29 6 -0.000000881 -0.000001097 0.000000146 30 6 -0.000000576 -0.000000836 0.000000041 31 6 -0.000000710 -0.000001747 0.000000069 32 1 0.000001002 0.000001437 -0.000000132 33 1 -0.000000740 0.000002368 0.000000032 34 1 0.000000586 -0.000000593 -0.000000067 35 1 -0.000001597 -0.000001355 0.000000199 36 1 -0.000000397 0.000000902 0.000000037 37 1 0.000001638 -0.000001046 -0.000000134 38 1 0.000001254 -0.000001281 -0.000000111 39 1 0.000000714 -0.000001772 -0.000000046 40 1 -0.000001433 -0.000001034 0.000000157 41 1 -0.000000899 -0.000000535 0.000000079 42 1 -0.000000327 0.000001884 -0.000000013 43 1 0.000000710 0.000002011 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000026 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.50D-11 DEPred=-5.73D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.80177225D-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: 0.98234 0.01766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.916522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728597 5.240406 7.314384 2 9 0 -1.080643 8.017039 3.886955 3 9 0 3.943580 9.708305 4.068803 4 8 0 3.113809 5.632462 4.849652 5 1 0 3.281616 5.418361 3.910223 6 7 0 5.204528 7.488161 0.927173 7 7 0 4.348039 6.049866 2.433596 8 7 0 4.956682 7.084303 3.061666 9 7 0 2.067629 7.504433 8.474066 10 7 0 -0.542149 9.411708 15.373020 11 6 0 4.520789 6.341023 1.156798 12 6 0 5.456280 7.929065 2.149085 13 6 0 4.961084 7.153312 4.512959 14 6 0 3.563053 6.915955 5.054272 15 6 0 2.450651 8.030455 4.956266 16 6 0 1.092890 7.559605 4.618192 17 6 0 0.153856 8.435502 4.211323 18 6 0 0.396569 9.854020 4.352559 19 6 0 1.686331 10.264952 4.332878 20 6 0 2.694045 9.394440 4.473597 21 6 0 3.120390 7.537280 6.307373 22 6 0 2.339094 6.871213 7.369664 23 6 0 1.068033 5.464931 8.880155 24 6 0 1.346592 6.719947 9.346404 25 6 0 0.942618 7.281769 10.650069 26 6 0 0.409567 6.470487 11.659733 27 6 0 0.023965 7.013124 12.874820 28 6 0 0.173810 8.386753 13.098870 29 6 0 0.711878 9.207152 12.101308 30 6 0 1.091869 8.653211 10.888948 31 6 0 -0.222048 8.953556 14.356582 32 1 0 4.140599 5.702635 0.372680 33 1 0 5.982662 8.833448 2.414494 34 1 0 0.856276 6.508200 4.715114 35 1 0 -0.442636 10.492080 4.624782 36 1 0 3.766562 8.309383 6.712128 37 1 0 0.510203 4.672855 9.357705 38 1 0 0.301844 5.402409 11.507371 39 1 0 -0.386460 6.377738 13.651168 40 1 0 0.828593 10.270474 12.277023 41 1 0 1.508916 9.282349 10.111896 42 1 0 5.361576 8.118950 4.807356 43 1 0 5.603859 6.362681 4.907888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229607 0.000000 3 F 5.949964 5.304363 0.000000 4 O 2.854369 4.920002 4.232108 0.000000 5 H 3.745911 5.077694 4.343612 0.978021 0.000000 6 N 7.611240 6.967310 4.048317 4.816697 4.108559 7 N 5.598106 5.954209 4.027613 2.744973 1.927818 8 N 5.648548 6.164446 2.987657 2.949731 2.510231 9 N 2.566247 5.587125 5.270918 4.211311 5.162763 10 N 9.354018 11.582951 12.165321 11.763927 12.726496 11 C 6.850077 6.452816 4.489046 4.014826 3.157246 12 C 6.914104 6.764562 3.023124 4.249073 3.759576 13 C 4.685741 6.135175 2.785782 2.416355 2.488767 14 C 3.358691 4.913139 2.985493 1.375151 1.905477 15 C 3.723769 3.689667 2.414873 2.490284 2.933896 16 C 3.612791 2.338419 3.611810 2.802064 3.142716 17 C 4.724134 1.343247 4.000294 4.126235 4.356224 18 C 5.641998 2.402799 3.561325 5.045002 5.309824 19 C 5.842708 3.592786 2.339821 4.874906 5.119865 20 C 5.124272 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872091 3.225242 2.398608 3.203457 22 C 1.742210 5.013660 4.638874 2.912928 3.868703 23 C 1.714175 6.005174 7.030227 4.523076 5.440803 24 C 2.542454 6.113877 6.597553 4.952419 5.915277 25 C 3.988950 7.097459 7.629345 6.409299 7.373515 26 C 4.704785 8.064033 8.977468 7.375121 8.331299 27 C 6.080029 9.110967 10.008662 8.709574 9.670551 28 C 6.765881 9.304284 9.874197 9.180376 10.144015 29 C 6.299479 8.491472 8.672727 8.434109 9.383622 30 C 4.982988 7.358834 7.467252 7.048848 7.997615 31 C 8.196649 10.546437 11.124770 10.608455 11.571503 32 H 7.363333 6.705816 5.453947 4.593747 3.651422 33 H 7.417274 7.261195 2.767666 4.940306 4.603876 34 H 3.020670 2.591158 4.493310 2.425174 2.778106 35 H 6.287153 2.660314 4.490245 6.026172 6.334293 36 H 3.732913 5.618048 2.995911 3.325779 4.055102 37 H 2.445763 6.606319 8.069468 5.293595 6.157236 38 H 4.432044 8.174246 9.334628 7.230857 8.160634 39 H 6.776564 9.925172 11.030124 9.501263 10.452808 40 H 7.123159 8.894740 8.797389 9.049818 9.978160 41 H 4.920532 6.859790 6.529012 6.602163 7.518884 42 H 5.269701 6.508434 2.254379 3.352144 3.524807 43 H 4.697700 6.961449 3.828027 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149569 0.000000 10 N 15.665466 14.235329 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400111 12 C 1.323194 2.200122 1.340159 7.188091 14.596296 13 C 3.609606 2.432524 1.452940 4.917899 12.382521 14 C 4.478259 2.869539 2.437421 3.778570 11.382356 15 C 4.910348 3.726483 3.280992 3.577473 10.925816 16 C 5.525784 4.200924 4.192561 3.977552 11.034943 17 C 6.098557 5.142251 5.120019 4.764493 11.225902 18 C 6.359798 5.811034 5.489296 5.029893 11.069209 19 C 5.629131 5.334690 4.735790 4.991522 11.295082 20 C 4.744845 4.252467 3.528429 4.468587 11.369725 21 C 5.769974 4.327317 3.756564 2.409137 9.955582 22 C 7.077926 5.392146 5.045396 1.301677 8.877464 23 C 9.189884 7.256632 7.183228 2.307307 7.767047 24 C 9.292861 7.566016 7.256958 1.377057 6.865349 25 C 10.617965 8.979137 8.586941 2.459719 5.389567 26 C 11.798947 10.040422 9.745757 3.737203 4.831670 27 C 13.031123 11.342162 10.983386 4.876945 3.509229 28 C 13.200977 11.689024 11.194539 5.074825 2.595166 29 C 12.165531 10.800684 10.209798 4.230154 3.509775 30 C 10.840124 9.427249 8.869307 2.846657 4.832414 31 C 14.558302 13.094835 12.565368 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146069 33 H 2.151142 3.228109 2.128609 7.335678 14.520018 34 H 5.849455 4.196165 4.458600 4.073030 11.134491 35 H 7.388255 6.890945 6.573349 5.481281 10.802857 36 H 6.017297 4.873332 4.030271 2.576576 9.736075 37 H 10.051691 8.035447 8.076283 3.350257 7.729695 38 H 11.845981 9.956118 9.789087 4.091142 5.632942 39 H 13.942461 12.180184 11.882169 5.839039 3.491988 40 H 12.478349 11.273557 10.588466 4.862991 3.493080 41 H 10.061600 8.801469 8.150106 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967140 12.172035 43 H 4.155991 2.792322 2.085213 5.150354 12.513551 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612591 1.517843 0.000000 15 C 4.644956 4.113922 2.695955 1.577706 0.000000 16 C 5.021621 5.027143 3.890896 2.589625 1.476316 17 C 5.726000 5.711831 4.984420 3.826515 2.448320 18 C 6.289931 5.844778 5.306067 4.376214 2.812313 19 C 5.789548 4.943465 4.520923 3.906185 2.442494 20 C 4.864310 3.896233 3.188051 2.689842 1.467197 21 C 5.469970 4.785524 2.599136 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619374 2.679697 23 C 8.505252 8.404521 6.089242 4.792492 4.887785 24 C 8.791402 8.375733 6.050995 4.834616 4.712715 25 C 10.188744 9.646703 7.336803 6.189786 5.937515 26 C 11.279652 10.865045 8.500525 7.333146 7.178857 27 C 12.569216 12.057794 9.711618 8.584612 8.344295 28 C 12.872230 12.166009 9.907433 8.852445 8.462443 29 C 11.937538 11.099082 8.936277 7.939742 7.447118 30 C 10.574425 9.795800 7.607480 6.570256 6.118074 31 C 14.267240 13.502444 11.269545 10.247526 9.816383 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061984 4.424987 34 H 5.110599 5.455585 4.160107 2.758248 2.217531 35 H 7.341238 6.891686 6.352957 5.386899 3.813212 36 H 5.941801 4.880692 2.756760 2.175212 2.211893 37 H 9.280218 9.329029 7.030972 5.733317 5.866129 38 H 11.216722 10.978603 8.584636 7.387070 7.378413 39 H 13.423551 12.993927 10.616242 9.476020 9.294191 40 H 12.358492 11.378613 9.331392 8.420108 7.825742 41 H 9.895279 8.989962 6.913635 5.949694 5.388378 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741732 4.075265 3.659966 2.644532 22 C 3.097984 4.146973 4.666205 4.600612 3.857443 23 C 4.748958 5.608744 6.341458 6.640800 6.123945 24 C 4.808885 5.543898 5.971888 6.149628 5.719509 25 C 6.040142 6.588680 6.824462 7.025624 6.758674 26 C 7.157961 7.707495 8.052531 8.349305 8.087576 27 C 8.343450 8.780445 8.991021 9.289920 9.131295 28 C 8.570343 8.887703 8.871327 9.091642 9.042253 29 C 7.671806 7.947245 7.782093 7.900443 7.883276 30 C 6.365403 6.746699 6.682048 6.777400 6.653805 31 C 9.925140 10.165430 10.063499 10.287678 10.313650 32 H 5.546281 6.172347 6.862302 6.520839 5.704338 33 H 5.512606 6.112442 6.000175 4.918116 3.920411 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395632 4.394351 3.716509 2.708996 37 H 5.579949 6.385118 7.204781 7.609448 7.135617 38 H 7.262234 7.902777 8.427168 8.776929 8.434033 39 H 9.229298 9.676621 9.958002 10.307153 10.139911 40 H 8.128737 8.299272 7.947152 7.990318 8.070985 41 H 5.772496 6.113109 5.893563 5.864642 5.762595 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453524 10.878671 33 H 5.002715 6.455979 8.792341 8.602988 9.779287 34 H 2.953050 3.062216 4.298932 4.661983 5.985779 35 H 4.925151 5.327577 6.757406 6.302700 6.966283 36 H 1.085130 2.130340 4.480324 3.914329 4.953587 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840289 2.737375 2.738099 2.162765 39 H 8.220332 6.865089 5.070634 4.653125 3.404455 40 H 6.954093 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035374 2.679222 2.147707 42 H 2.758860 4.154235 6.485832 6.219346 7.373286 43 H 3.083157 4.120393 6.095783 6.160551 7.452820 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912505 13.227531 13.597640 12.712140 11.339866 33 H 11.050675 12.175306 12.169560 11.034273 9.786149 34 H 6.959073 8.217572 8.618705 7.865180 6.540092 35 H 8.148005 8.965711 8.753431 7.673486 6.706409 36 H 6.255377 7.325715 7.328323 6.259420 4.971723 37 H 2.922489 4.252457 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736371 9.784367 8.718119 7.449939 43 H 8.519372 9.748349 10.033667 9.152474 7.834390 31 32 33 34 35 31 C 0.000000 32 H 15.005023 0.000000 33 H 13.458318 4.167036 0.000000 34 H 10.005021 5.503858 6.081074 0.000000 35 H 9.855133 7.875608 6.994347 4.191257 0.000000 36 H 8.646482 6.864666 4.863682 3.962586 5.180591 37 H 6.621885 9.745301 9.770697 5.004189 7.561206 38 H 4.582915 11.781661 11.257182 6.903979 8.592382 39 H 2.675720 14.045222 13.147588 9.022997 9.920010 40 H 2.676319 13.173759 11.220471 8.446179 7.760279 41 H 4.595836 10.704786 8.914365 6.103040 5.948144 42 H 11.093293 5.195741 2.573333 4.785473 6.273273 43 H 11.398756 4.810916 3.530608 4.753723 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591595 2.279634 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591328 6.321165 4.956600 4.303257 0.000000 41 H 4.195479 4.776365 4.296313 4.955367 2.475280 42 H 2.491684 7.491132 8.824437 10.690404 8.998496 43 H 3.228094 6.971492 8.519781 10.598541 9.611356 41 42 43 41 H 0.000000 42 H 6.658425 0.000000 43 H 7.237037 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259049 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191668654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8850175371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2831 1361. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000282 -0.000000102 2 9 -0.000000235 -0.000001590 0.000000127 3 9 -0.000001278 0.000001082 0.000000032 4 8 0.000001071 0.000000700 -0.000000058 5 1 0.000001213 0.000000810 -0.000000148 6 7 0.000000027 0.000001954 0.000000082 7 7 0.000000662 0.000001504 -0.000000168 8 7 0.000000236 0.000001739 0.000000008 9 7 -0.000000041 -0.000000126 -0.000000060 10 7 -0.000001019 -0.000002050 0.000000040 11 6 0.000000590 0.000001652 -0.000000091 12 6 -0.000000062 0.000002053 -0.000000088 13 6 0.000000284 0.000001702 -0.000000092 14 6 0.000000227 0.000000563 -0.000000047 15 6 -0.000000225 0.000000551 -0.000000101 16 6 -0.000000058 -0.000000486 0.000000007 17 6 -0.000000575 -0.000001093 0.000000113 18 6 -0.000001284 -0.000000954 0.000000165 19 6 -0.000001341 0.000000021 0.000000095 20 6 -0.000001012 0.000000368 0.000000116 21 6 0.000000114 0.000000562 0.000000058 22 6 0.000000356 0.000000075 -0.000000036 23 6 0.000001253 -0.000000696 -0.000000104 24 6 0.000000465 -0.000000567 -0.000000015 25 6 0.000000197 -0.000000851 -0.000000003 26 6 0.000000825 -0.000001205 -0.000000045 27 6 0.000000510 -0.000001609 0.000000023 28 6 -0.000000371 -0.000001505 -0.000000040 29 6 -0.000000958 -0.000001023 -0.000000057 30 6 -0.000000716 -0.000000843 -0.000000011 31 6 -0.000000672 -0.000001549 0.000000377 32 1 0.000000978 0.000001456 -0.000000118 33 1 -0.000000686 0.000002372 0.000000050 34 1 0.000000576 -0.000000626 -0.000000020 35 1 -0.000001684 -0.000001276 0.000000128 36 1 -0.000000373 0.000000893 0.000000035 37 1 0.000001643 -0.000001049 -0.000000127 38 1 0.000001350 -0.000001306 -0.000000069 39 1 0.000000812 -0.000001787 0.000000015 40 1 -0.000001547 -0.000000990 0.000000144 41 1 -0.000001005 -0.000000519 0.000000066 42 1 -0.000000310 0.000001912 0.000000007 43 1 0.000000667 0.000002012 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000183 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 8.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.05960241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01140 0.98860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.049487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728598 5.240405 7.314384 2 9 0 -1.080644 8.017041 3.886958 3 9 0 3.943580 9.708305 4.068802 4 8 0 3.113808 5.632462 4.849652 5 1 0 3.281615 5.418361 3.910223 6 7 0 5.204529 7.488160 0.927172 7 7 0 4.348037 6.049866 2.433595 8 7 0 4.956682 7.084302 3.061666 9 7 0 2.067629 7.504433 8.474065 10 7 0 -0.542152 9.411708 15.373018 11 6 0 4.520788 6.341023 1.156797 12 6 0 5.456281 7.929064 2.149084 13 6 0 4.961084 7.153311 4.512959 14 6 0 3.563053 6.915954 5.054271 15 6 0 2.450652 8.030455 4.956267 16 6 0 1.092891 7.559606 4.618193 17 6 0 0.153856 8.435503 4.211325 18 6 0 0.396570 9.854022 4.352561 19 6 0 1.686332 10.264953 4.332880 20 6 0 2.694046 9.394441 4.473598 21 6 0 3.120391 7.537279 6.307373 22 6 0 2.339095 6.871213 7.369664 23 6 0 1.068035 5.464931 8.880155 24 6 0 1.346592 6.719946 9.346403 25 6 0 0.942618 7.281769 10.650069 26 6 0 0.409570 6.470487 11.659734 27 6 0 0.023966 7.013124 12.874821 28 6 0 0.173809 8.386754 13.098869 29 6 0 0.711875 9.207152 12.101306 30 6 0 1.091865 8.653212 10.888947 31 6 0 -0.222050 8.953556 14.356581 32 1 0 4.140597 5.702636 0.372679 33 1 0 5.982664 8.833446 2.414494 34 1 0 0.856276 6.508201 4.715115 35 1 0 -0.442634 10.492081 4.624786 36 1 0 3.766563 8.309382 6.712128 37 1 0 0.510205 4.672855 9.357705 38 1 0 0.301849 5.402408 11.507373 39 1 0 -0.386456 6.377738 13.651169 40 1 0 0.828586 10.270475 12.277021 41 1 0 1.508911 9.282350 10.111894 42 1 0 5.361577 8.118949 4.807356 43 1 0 5.603859 6.362680 4.907887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229608 0.000000 3 F 5.949965 5.304363 0.000000 4 O 2.854369 4.920002 4.232108 0.000000 5 H 3.745911 5.077694 4.343612 0.978021 0.000000 6 N 7.611240 6.967312 4.048317 4.816697 4.108559 7 N 5.598106 5.954210 4.027612 2.744973 1.927818 8 N 5.648548 6.164447 2.987656 2.949731 2.510231 9 N 2.566247 5.587123 5.270919 4.211311 5.162763 10 N 9.354018 11.582946 12.165322 11.763927 12.726496 11 C 6.850078 6.452817 4.489045 4.014826 3.157247 12 C 6.914104 6.764564 3.023124 4.249073 3.759576 13 C 4.685740 6.135176 2.785782 2.416355 2.488767 14 C 3.358690 4.913139 2.985494 1.375151 1.905477 15 C 3.723770 3.689667 2.414873 2.490284 2.933896 16 C 3.612792 2.338419 3.611810 2.802064 3.142716 17 C 4.724134 1.343247 4.000294 4.126235 4.356224 18 C 5.641999 2.402799 3.561325 5.045002 5.309824 19 C 5.842708 3.592786 2.339821 4.874906 5.119865 20 C 5.124273 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872091 3.225243 2.398608 3.203457 22 C 1.742210 5.013659 4.638874 2.912928 3.868703 23 C 1.714175 6.005173 7.030228 4.523076 5.440803 24 C 2.542454 6.113875 6.597553 4.952419 5.915277 25 C 3.988950 7.097456 7.629346 6.409299 7.373515 26 C 4.704785 8.064031 8.977468 7.375121 8.331299 27 C 6.080029 9.110965 10.008663 8.709574 9.670551 28 C 6.765881 9.304280 9.874198 9.180376 10.144015 29 C 6.299479 8.491467 8.672727 8.434109 9.383622 30 C 4.982988 7.358828 7.467253 7.048848 7.997615 31 C 8.196649 10.546433 11.124770 10.608455 11.571503 32 H 7.363333 6.705817 5.453946 4.593747 3.651422 33 H 7.417274 7.261197 2.767666 4.940306 4.603877 34 H 3.020671 2.591158 4.493310 2.425175 2.778106 35 H 6.287154 2.660314 4.490245 6.026172 6.334293 36 H 3.732912 5.618048 2.995912 3.325779 4.055102 37 H 2.445763 6.606319 8.069468 5.293595 6.157236 38 H 4.432044 8.174247 9.334628 7.230857 8.160634 39 H 6.776564 9.925171 11.030124 9.501262 10.452807 40 H 7.123159 8.894733 8.797390 9.049818 9.978160 41 H 4.920532 6.859783 6.529012 6.602163 7.518884 42 H 5.269700 6.508434 2.254380 3.352144 3.524807 43 H 4.697699 6.961450 3.828028 2.595565 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618406 6.149570 0.000000 10 N 15.665466 14.235329 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400111 12 C 1.323194 2.200122 1.340159 7.188092 14.596296 13 C 3.609606 2.432524 1.452940 4.917899 12.382522 14 C 4.478260 2.869539 2.437421 3.778570 11.382356 15 C 4.910349 3.726483 3.280992 3.577473 10.925815 16 C 5.525786 4.200924 4.192562 3.977551 11.034940 17 C 6.098558 5.142251 5.120020 4.764491 11.225898 18 C 6.359800 5.811034 5.489297 5.029891 11.069206 19 C 5.629132 5.334689 4.735791 4.991521 11.295080 20 C 4.744846 4.252467 3.528429 4.468587 11.369725 21 C 5.769974 4.327316 3.756564 2.409137 9.955582 22 C 7.077926 5.392146 5.045396 1.301677 8.877464 23 C 9.189885 7.256632 7.183228 2.307307 7.767047 24 C 9.292862 7.566016 7.256958 1.377057 6.865349 25 C 10.617965 8.979137 8.586941 2.459719 5.389567 26 C 11.798947 10.040422 9.745757 3.737203 4.831670 27 C 13.031124 11.342162 10.983386 4.876944 3.509229 28 C 13.200978 11.689024 11.194539 5.074825 2.595166 29 C 12.165531 10.800684 10.209799 4.230154 3.509775 30 C 10.840124 9.427249 8.869307 2.846658 4.832414 31 C 14.558302 13.094835 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146069 33 H 2.151142 3.228109 2.128609 7.335679 14.520020 34 H 5.849456 4.196165 4.458600 4.073029 11.134489 35 H 7.388257 6.890945 6.573349 5.481279 10.802852 36 H 6.017297 4.873332 4.030270 2.576576 9.736076 37 H 10.051692 8.035447 8.076283 3.350257 7.729695 38 H 11.845981 9.956118 9.789086 4.091142 5.632942 39 H 13.942462 12.180184 11.882169 5.839039 3.491988 40 H 12.478349 11.273557 10.588467 4.862992 3.493080 41 H 10.061601 8.801469 8.150107 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967140 12.172036 43 H 4.155991 2.792322 2.085213 5.150354 12.513552 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517843 0.000000 15 C 4.644956 4.113923 2.695955 1.577705 0.000000 16 C 5.021622 5.027144 3.890896 2.589625 1.476316 17 C 5.726001 5.711833 4.984420 3.826515 2.448320 18 C 6.289932 5.844780 5.306067 4.376214 2.812313 19 C 5.789548 4.943466 4.520923 3.906185 2.442494 20 C 4.864310 3.896234 3.188051 2.689842 1.467197 21 C 5.469970 4.785525 2.599136 1.467058 1.586588 22 C 6.606104 6.171738 3.887824 2.619374 2.679697 23 C 8.505252 8.404521 6.089242 4.792491 4.887785 24 C 8.791402 8.375734 6.050995 4.834616 4.712715 25 C 10.188744 9.646703 7.336804 6.189786 5.937514 26 C 11.279652 10.865045 8.500525 7.333146 7.178857 27 C 12.569216 12.057795 9.711618 8.584612 8.344295 28 C 12.872230 12.166009 9.907433 8.852445 8.462442 29 C 11.937538 11.099083 8.936278 7.939743 7.447117 30 C 10.574425 9.795801 7.607481 6.570256 6.118073 31 C 14.267240 13.502445 11.269546 10.247526 9.816382 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061985 4.424988 34 H 5.110599 5.455586 4.160107 2.758248 2.217531 35 H 7.341239 6.891688 6.352957 5.386899 3.813212 36 H 5.941801 4.880692 2.756760 2.175212 2.211893 37 H 9.280218 9.329029 7.030972 5.733317 5.866129 38 H 11.216722 10.978603 8.584635 7.387069 7.378413 39 H 13.423551 12.993927 10.616241 9.476020 9.294190 40 H 12.358492 11.378614 9.331393 8.420108 7.825741 41 H 9.895279 8.989964 6.913637 5.949695 5.388377 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741731 4.075265 3.659966 2.644532 22 C 3.097984 4.146972 4.666204 4.600612 3.857443 23 C 4.748958 5.608743 6.341458 6.640800 6.123946 24 C 4.808884 5.543896 5.971887 6.149627 5.719509 25 C 6.040141 6.588677 6.824460 7.025623 6.758674 26 C 7.157961 7.707494 8.052530 8.349304 8.087576 27 C 8.343449 8.780443 8.991020 9.289919 9.131294 28 C 8.570341 8.887700 8.871324 9.091640 9.042252 29 C 7.671803 7.947241 7.782089 7.900441 7.883275 30 C 6.365401 6.746695 6.682044 6.777397 6.653804 31 C 9.925138 10.165427 10.063496 10.287676 10.313649 32 H 5.546282 6.172347 6.862303 6.520839 5.704337 33 H 5.512608 6.112444 6.000177 4.918118 3.920412 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395632 4.394351 3.716509 2.708997 37 H 5.579949 6.385118 7.204781 7.609449 7.135618 38 H 7.262234 7.902777 8.427168 8.776929 8.434034 39 H 9.229297 9.676621 9.958001 10.307153 10.139911 40 H 8.128733 8.299267 7.947146 7.990315 8.070984 41 H 5.772492 6.113103 5.893557 5.864639 5.762594 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676044 5.872336 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453524 10.878671 33 H 5.002716 6.455979 8.792341 8.602989 9.779287 34 H 2.953050 3.062215 4.298932 4.661982 5.985778 35 H 4.925150 5.327576 6.757406 6.302698 6.966281 36 H 1.085130 2.130340 4.480324 3.914329 4.953588 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954094 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035373 2.679222 2.147707 42 H 2.758859 4.154235 6.485832 6.219346 7.373287 43 H 3.083157 4.120393 6.095783 6.160551 7.452821 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912505 13.227531 13.597640 12.712139 11.339866 33 H 11.050675 12.175306 12.169561 11.034275 9.786151 34 H 6.959073 8.217571 8.618703 7.865177 6.540089 35 H 8.148004 8.965709 8.753427 7.673480 6.706403 36 H 6.255377 7.325715 7.328324 6.259422 4.971724 37 H 2.922489 4.252457 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736371 9.784367 8.718121 7.449941 43 H 8.519371 9.748349 10.033668 9.152476 7.834391 31 32 33 34 35 31 C 0.000000 32 H 15.005022 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.005019 5.503858 6.081076 0.000000 35 H 9.855129 7.875609 6.994350 4.191257 0.000000 36 H 8.646482 6.864666 4.863683 3.962586 5.180591 37 H 6.621885 9.745301 9.770697 5.004188 7.561205 38 H 4.582915 11.781661 11.257181 6.903980 8.592383 39 H 2.675720 14.045223 13.147588 9.022996 9.920009 40 H 2.676319 13.173759 11.220473 8.446176 7.760271 41 H 4.595836 10.704785 8.914367 6.103036 5.948137 42 H 11.093294 5.195741 2.573333 4.785473 6.273273 43 H 11.398757 4.810916 3.530608 4.753723 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591594 2.279634 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591329 6.321165 4.956600 4.303257 0.000000 41 H 4.195481 4.776365 4.296313 4.955367 2.475280 42 H 2.491684 7.491132 8.824436 10.690403 8.998498 43 H 3.228094 6.971492 8.519779 10.598541 9.611359 41 42 43 41 H 0.000000 42 H 6.658427 0.000000 43 H 7.237040 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259050 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191889896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8850396608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2107 1838. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001281 -0.000000246 -0.000000154 2 9 -0.000000261 -0.000001686 0.000000005 3 9 -0.000001111 0.000001198 0.000000133 4 8 0.000001119 0.000000741 -0.000000074 5 1 0.000001228 0.000000779 -0.000000134 6 7 -0.000000016 0.000002042 0.000000009 7 7 0.000000937 0.000001383 -0.000000118 8 7 0.000000227 0.000001795 -0.000000061 9 7 0.000000091 -0.000000157 -0.000000016 10 7 -0.000000908 -0.000001955 0.000000181 11 6 0.000000628 0.000001535 -0.000000064 12 6 -0.000000275 0.000002149 0.000000008 13 6 0.000000204 0.000001716 -0.000000062 14 6 0.000000228 0.000000664 -0.000000023 15 6 -0.000000254 0.000000397 -0.000000057 16 6 0.000000026 -0.000000505 0.000000073 17 6 -0.000000493 -0.000000911 0.000000101 18 6 -0.000001263 -0.000000951 0.000000136 19 6 -0.000001563 0.000000023 0.000000072 20 6 -0.000001122 0.000000274 0.000000159 21 6 0.000000105 0.000000526 -0.000000020 22 6 0.000000369 0.000000088 -0.000000021 23 6 0.000001207 -0.000000729 -0.000000133 24 6 0.000000495 -0.000000560 -0.000000043 25 6 0.000000180 -0.000000871 -0.000000006 26 6 0.000000565 -0.000001207 -0.000000069 27 6 0.000000321 -0.000001364 -0.000000009 28 6 -0.000000412 -0.000001420 0.000000128 29 6 -0.000000813 -0.000001167 0.000000218 30 6 -0.000000500 -0.000000807 0.000000092 31 6 -0.000000654 -0.000001790 -0.000000087 32 1 0.000001012 0.000001434 -0.000000126 33 1 -0.000000751 0.000002389 0.000000032 34 1 0.000000584 -0.000000609 -0.000000035 35 1 -0.000001641 -0.000001326 0.000000099 36 1 -0.000000399 0.000000907 0.000000035 37 1 0.000001630 -0.000001049 -0.000000129 38 1 0.000001224 -0.000001293 -0.000000127 39 1 0.000000708 -0.000001771 -0.000000065 40 1 -0.000001410 -0.000001040 0.000000158 41 1 -0.000000883 -0.000000538 0.000000086 42 1 -0.000000323 0.000001896 -0.000000003 43 1 0.000000685 0.000002020 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000093 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities 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= 3.64D-12 DEPred=-1.05D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 6.21D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.59248192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66947 0.33053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50048 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.142817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728584 5.240411 7.314382 2 9 0 -1.080634 8.017036 3.886913 3 9 0 3.943591 9.708308 4.068826 4 8 0 3.113804 5.632466 4.849656 5 1 0 3.281619 5.418361 3.910229 6 7 0 5.204522 7.488161 0.927181 7 7 0 4.348048 6.049858 2.433606 8 7 0 4.956682 7.084301 3.061674 9 7 0 2.067616 7.504438 8.474065 10 7 0 -0.542115 9.411691 15.373043 11 6 0 4.520794 6.341016 1.156807 12 6 0 5.456271 7.929068 2.149092 13 6 0 4.961082 7.153312 4.512967 14 6 0 3.563049 6.915957 5.054277 15 6 0 2.450647 8.030460 4.956265 16 6 0 1.092890 7.559609 4.618183 17 6 0 0.153861 8.435502 4.211291 18 6 0 0.396574 9.854021 4.352512 19 6 0 1.686336 10.264956 4.332848 20 6 0 2.694047 9.394443 4.473594 21 6 0 3.120381 7.537284 6.307374 22 6 0 2.339082 6.871219 7.369664 23 6 0 1.068022 5.464936 8.880154 24 6 0 1.346580 6.719951 9.346403 25 6 0 0.942612 7.281770 10.650072 26 6 0 0.409571 6.470485 11.659738 27 6 0 0.023978 7.013118 12.874830 28 6 0 0.173822 8.386746 13.098882 29 6 0 0.711878 9.207149 12.101318 30 6 0 1.091859 8.653212 10.888953 31 6 0 -0.222025 8.953543 14.356600 32 1 0 4.140610 5.702625 0.372689 33 1 0 5.982644 8.833457 2.414501 34 1 0 0.856273 6.508206 4.715115 35 1 0 -0.442636 10.492085 4.624711 36 1 0 3.766553 8.309387 6.712131 37 1 0 0.510193 4.672859 9.357703 38 1 0 0.301852 5.402406 11.507375 39 1 0 -0.386436 6.377728 13.651180 40 1 0 0.828591 10.270471 12.277034 41 1 0 1.508899 9.282353 10.111898 42 1 0 5.361576 8.118949 4.807365 43 1 0 5.603854 6.362679 4.907898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229617 0.000000 3 F 5.949957 5.304368 0.000000 4 O 2.854368 4.919995 4.232107 0.000000 5 H 3.745910 5.077687 4.343617 0.978021 0.000000 6 N 7.611233 6.967274 4.048325 4.816692 4.108553 7 N 5.598105 5.954199 4.027628 2.744972 1.927816 8 N 5.648546 6.164430 2.987661 2.949729 2.510227 9 N 2.566247 5.587146 5.270906 4.211310 5.162763 10 N 9.354019 11.583015 12.165314 11.763927 12.726498 11 C 6.850073 6.452792 4.489061 4.014822 3.157242 12 C 6.914097 6.764531 3.023123 4.249068 3.759570 13 C 4.685739 6.135168 2.785777 2.416354 2.488763 14 C 3.358689 4.913136 2.985490 1.375151 1.905477 15 C 3.723770 3.689666 2.414871 2.490285 2.933900 16 C 3.612793 2.338418 3.611813 2.802062 3.142718 17 C 4.724143 1.343247 4.000297 4.126231 4.356220 18 C 5.642014 2.402799 3.561325 5.044999 5.309820 19 C 5.842720 3.592788 2.339821 4.874907 5.119865 20 C 5.124273 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872096 3.225231 2.398608 3.203458 22 C 1.742211 5.013671 4.638863 2.912927 3.868703 23 C 1.714175 6.005196 7.030218 4.523075 5.440803 24 C 2.542454 6.113904 6.597542 4.952418 5.915277 25 C 3.988950 7.097496 7.629335 6.409298 7.373516 26 C 4.704784 8.064077 8.977457 7.375118 8.331297 27 C 6.080029 9.111019 10.008652 8.709572 9.670551 28 C 6.765881 9.304338 9.874188 9.180375 10.144016 29 C 6.299480 8.491519 8.672718 8.434110 9.383625 30 C 4.982989 7.358872 7.467243 7.048849 7.997618 31 C 8.196649 10.546497 11.124762 10.608455 11.571505 32 H 7.363329 6.705793 5.453966 4.593744 3.651418 33 H 7.417266 7.261159 2.767651 4.940300 4.603870 34 H 3.020665 2.591157 4.493315 2.425174 2.778113 35 H 6.287178 2.660311 4.490245 6.026173 6.334291 36 H 3.732912 5.618055 2.995894 3.325778 4.055101 37 H 2.445763 6.606344 8.069460 5.293593 6.157236 38 H 4.432042 8.174288 9.334616 7.230853 8.160631 39 H 6.776563 9.925228 11.030113 9.501259 10.452806 40 H 7.123160 8.894787 8.797382 9.049820 9.978164 41 H 4.920534 6.859821 6.529003 6.602166 7.518888 42 H 5.269700 6.508431 2.254370 3.352143 3.524804 43 H 4.697698 6.961442 3.828021 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149568 0.000000 10 N 15.665464 14.235332 13.682957 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400112 12 C 1.323194 2.200122 1.340159 7.188086 14.596290 13 C 3.609606 2.432523 1.452939 4.917899 12.382516 14 C 4.478255 2.869541 2.437420 3.778569 11.382355 15 C 4.910340 3.726490 3.280991 3.577475 10.925826 16 C 5.525769 4.200926 4.192556 3.977557 11.034966 17 C 6.098525 5.142244 5.120005 4.764513 11.225954 18 C 6.359761 5.811025 5.489280 5.029923 11.069277 19 C 5.629102 5.334687 4.735780 4.991544 11.295130 20 C 4.744833 4.252473 3.528426 4.468591 11.369742 21 C 5.769969 4.327319 3.756563 2.409137 9.955583 22 C 7.077920 5.392147 5.045395 1.301677 8.877464 23 C 9.189878 7.256631 7.183225 2.307307 7.767047 24 C 9.292856 7.566017 7.256956 1.377057 6.865349 25 C 10.617960 8.979138 8.586939 2.459720 5.389567 26 C 11.798941 10.040421 9.745752 3.737203 4.831670 27 C 13.031118 11.342161 10.983381 4.876944 3.509228 28 C 13.200974 11.689026 11.194537 5.074826 2.595166 29 C 12.165529 10.800689 10.209799 4.230155 3.509776 30 C 10.840122 9.427254 8.869308 2.846659 4.832415 31 C 14.558299 13.094837 12.565366 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554304 16.146074 33 H 2.151143 3.228109 2.128609 7.335670 14.520009 34 H 5.849447 4.196173 4.458600 4.073026 11.134502 35 H 7.388213 6.890935 6.573333 5.481326 10.802953 36 H 6.017293 4.873334 4.030270 2.576575 9.736072 37 H 10.051685 8.035446 8.076280 3.350257 7.729695 38 H 11.845972 9.956113 9.789080 4.091141 5.632942 39 H 13.942454 12.180181 11.882163 5.839038 3.491988 40 H 12.478349 11.273564 10.588469 4.862993 3.493080 41 H 10.061600 8.801476 8.150111 2.481057 5.648277 42 H 3.934258 3.308037 2.069268 4.967140 12.172029 43 H 4.155993 2.792315 2.085212 5.150353 12.513540 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612586 1.517843 0.000000 15 C 4.644956 4.113913 2.695957 1.577708 0.000000 16 C 5.021615 5.027126 3.890894 2.589624 1.476314 17 C 5.725980 5.711802 4.984415 3.826513 2.448320 18 C 6.289907 5.844744 5.306063 4.376215 2.812314 19 C 5.789533 4.943437 4.520921 3.906188 2.442497 20 C 4.864308 3.896218 3.188051 2.689843 1.467196 21 C 5.469969 4.785518 2.599136 1.467057 1.586588 22 C 6.606101 6.171732 3.887824 2.619373 2.679697 23 C 8.505248 8.404515 6.089240 4.792490 4.887787 24 C 8.791400 8.375727 6.050994 4.834615 4.712718 25 C 10.188743 9.646697 7.336801 6.189785 5.937519 26 C 11.279649 10.865037 8.500519 7.333143 7.178862 27 C 12.569214 12.057787 9.711611 8.584610 8.344302 28 C 12.872231 12.166003 9.907429 8.852444 8.462451 29 C 11.937540 11.099078 8.936276 7.939743 7.447126 30 C 10.574427 9.795797 7.607481 6.570257 6.118080 31 C 14.267241 13.502439 11.269540 10.247525 9.816392 32 H 1.080243 3.137454 4.463134 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061977 4.424971 34 H 5.110599 5.455576 4.160106 2.758248 2.217531 35 H 7.341210 6.891650 6.352957 5.386904 3.813215 36 H 5.941800 4.880687 2.756760 2.175211 2.211893 37 H 9.280214 9.329022 7.030969 5.733315 5.866132 38 H 11.216716 10.978594 8.584628 7.387065 7.378416 39 H 13.423547 12.993918 10.616233 9.476016 9.294197 40 H 12.358497 11.378612 9.331393 8.420111 7.825751 41 H 9.895284 8.989962 6.913640 5.949698 5.388383 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904378 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741738 4.075277 3.659977 2.644532 22 C 3.097987 4.146985 4.666224 4.600628 3.857445 23 C 4.748965 5.608763 6.341486 6.640820 6.123949 24 C 4.808893 5.543922 5.971922 6.149653 5.719514 25 C 6.040154 6.588711 6.824506 7.025656 6.758682 26 C 7.157976 7.707531 8.052579 8.349339 8.087585 27 C 8.343467 8.780487 8.991077 9.289960 9.131306 28 C 8.570362 8.887747 8.871386 9.091684 9.042266 29 C 7.671823 7.947285 7.782149 7.900484 7.883289 30 C 6.365416 6.746733 6.682097 6.777435 6.653815 31 C 9.925161 10.165479 10.063563 10.287724 10.313665 32 H 5.546278 6.172329 6.862280 6.520827 5.704339 33 H 5.512585 6.112408 6.000134 4.918079 3.920387 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395639 4.394366 3.716522 2.708996 37 H 5.579956 6.385140 7.204810 7.609470 7.135622 38 H 7.262247 7.902810 8.427213 8.776960 8.434040 39 H 9.229317 9.676666 9.958059 10.307194 10.139923 40 H 8.128754 8.299312 7.947208 7.990360 8.071000 41 H 5.772506 6.113137 5.893606 5.864675 5.762605 42 H 4.309330 5.251266 5.279073 4.282277 2.975567 43 H 4.676042 5.872331 6.293940 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270207 2.794402 29 C 6.493005 5.522038 4.950444 3.765442 2.422073 30 C 5.133328 4.137204 3.768414 2.486331 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453523 10.878671 33 H 5.002707 6.455971 8.792332 8.602980 9.779278 34 H 2.953046 3.062210 4.298929 4.661981 5.985780 35 H 4.925170 5.327606 6.757448 6.302751 6.966348 36 H 1.085130 2.130341 4.480323 3.914328 4.953586 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288229 4.840287 2.737375 2.738098 2.162765 39 H 8.220330 6.865088 5.070634 4.653124 3.404455 40 H 6.954096 6.157823 5.889762 4.632829 3.404753 41 H 4.485147 3.744679 4.035374 2.679223 2.147706 42 H 2.758861 4.154235 6.485830 6.219345 7.373285 43 H 3.083159 4.120394 6.095780 6.160548 7.452816 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227531 13.597643 12.712144 11.339870 33 H 11.050664 12.175295 12.169551 11.034266 9.786143 34 H 6.959077 8.217579 8.618712 7.865185 6.540094 35 H 8.148075 8.965791 8.753516 7.673566 6.706479 36 H 6.255374 7.325711 7.328321 6.259421 4.971724 37 H 2.922490 4.252457 5.282283 5.303572 4.304215 38 H 1.084255 2.131088 3.384608 3.872590 3.402102 39 H 2.146642 1.083918 2.157562 3.407930 3.872091 40 H 3.872535 3.408095 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736365 9.784363 8.718119 7.449941 43 H 8.519363 9.748338 10.033659 9.152471 7.834389 31 32 33 34 35 31 C 0.000000 32 H 15.005027 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005031 5.503862 6.081061 0.000000 35 H 9.855225 7.875580 6.994305 4.191256 0.000000 36 H 8.646479 6.864666 4.863674 3.962582 5.180614 37 H 6.621886 9.745297 9.770688 5.004187 7.561249 38 H 4.582915 11.781656 11.257170 6.903982 8.592448 39 H 2.675719 14.045221 13.147576 9.023004 9.920093 40 H 2.676320 13.173766 11.220465 8.446184 7.760360 41 H 4.595836 10.704791 8.914361 6.103039 5.948207 42 H 11.093288 5.195741 2.573334 4.785474 6.273278 43 H 11.398747 4.810911 3.530617 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591590 2.279635 0.000000 39 H 8.314387 4.705791 2.453751 0.000000 40 H 6.591330 6.321165 4.956600 4.303256 0.000000 41 H 4.195484 4.776364 4.296313 4.955366 2.475280 42 H 2.491685 7.491130 8.824429 10.690395 8.998498 43 H 3.228096 6.971488 8.519768 10.598528 9.611356 41 42 43 41 H 0.000000 42 H 6.658431 0.000000 43 H 7.237042 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259044 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9187174943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8845681773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000018 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2152 376. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 -0.000000161 -0.000000037 2 9 -0.000000253 -0.000001622 0.000000062 3 9 -0.000001232 0.000001167 0.000000054 4 8 0.000001032 0.000000729 0.000000086 5 1 0.000001197 0.000000752 -0.000000247 6 7 -0.000000162 0.000001949 0.000000091 7 7 0.000000763 0.000001544 -0.000000216 8 7 0.000000226 0.000001798 0.000000049 9 7 0.000000121 -0.000000200 -0.000000033 10 7 -0.000000987 -0.000001974 -0.000000007 11 6 0.000000766 0.000001555 -0.000000233 12 6 -0.000000098 0.000002070 -0.000000039 13 6 0.000000281 0.000001700 0.000000040 14 6 0.000000232 0.000000710 -0.000000118 15 6 -0.000000134 0.000000406 0.000000079 16 6 -0.000000029 -0.000000550 -0.000000057 17 6 -0.000000500 -0.000000968 0.000000028 18 6 -0.000001224 -0.000000816 0.000000134 19 6 -0.000001512 -0.000000288 0.000000263 20 6 -0.000001084 0.000000510 -0.000000054 21 6 -0.000000040 0.000000607 0.000000022 22 6 0.000000515 0.000000127 -0.000000114 23 6 0.000001151 -0.000000716 -0.000000028 24 6 0.000000470 -0.000000681 -0.000000008 25 6 0.000000252 -0.000000902 0.000000014 26 6 0.000000711 -0.000001215 -0.000000006 27 6 0.000000378 -0.000001600 -0.000000106 28 6 -0.000000441 -0.000001429 -0.000000007 29 6 -0.000000820 -0.000001100 -0.000000007 30 6 -0.000000584 -0.000000792 0.000000075 31 6 -0.000000651 -0.000001624 0.000000327 32 1 0.000000984 0.000001452 -0.000000127 33 1 -0.000000728 0.000002377 0.000000028 34 1 0.000000579 -0.000000658 -0.000000059 35 1 -0.000001661 -0.000001323 0.000000217 36 1 -0.000000394 0.000000889 0.000000048 37 1 0.000001590 -0.000001050 -0.000000127 38 1 0.000001245 -0.000001304 -0.000000112 39 1 0.000000704 -0.000001785 -0.000000031 40 1 -0.000001466 -0.000000987 0.000000155 41 1 -0.000000917 -0.000000521 0.000000102 42 1 -0.000000318 0.000001904 -0.000000004 43 1 0.000000694 0.000002020 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000055 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities 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= -1.96D-11 DEPred=-2.14D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.35992638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82276 0.17724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 0.00900 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.972096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728584 5.240412 7.314379 2 9 0 -1.080646 8.017029 3.886944 3 9 0 3.943572 9.708307 4.068795 4 8 0 3.113810 5.632464 4.849655 5 1 0 3.281622 5.418360 3.910227 6 7 0 5.204536 7.488160 0.927178 7 7 0 4.348049 6.049863 2.433601 8 7 0 4.956686 7.084304 3.061671 9 7 0 2.067625 7.504435 8.474065 10 7 0 -0.542130 9.411701 15.373030 11 6 0 4.520802 6.341018 1.156803 12 6 0 5.456283 7.929067 2.149089 13 6 0 4.961083 7.153317 4.512964 14 6 0 3.563051 6.915957 5.054272 15 6 0 2.450647 8.030454 4.956261 16 6 0 1.092888 7.559600 4.618183 17 6 0 0.153852 8.435495 4.211313 18 6 0 0.396561 9.854014 4.352550 19 6 0 1.686322 10.264949 4.332871 20 6 0 2.694038 9.394440 4.473590 21 6 0 3.120383 7.537284 6.307371 22 6 0 2.339087 6.871218 7.369662 23 6 0 1.068022 5.464937 8.880151 24 6 0 1.346586 6.719950 9.346402 25 6 0 0.942617 7.281770 10.650070 26 6 0 0.409558 6.470489 11.659730 27 6 0 0.023961 7.013124 12.874820 28 6 0 0.173819 8.386751 13.098875 29 6 0 0.711896 9.207149 12.101318 30 6 0 1.091880 8.653210 10.888955 31 6 0 -0.222033 8.953551 14.356591 32 1 0 4.140617 5.702628 0.372685 33 1 0 5.982660 8.833453 2.414498 34 1 0 0.856277 6.508195 4.715105 35 1 0 -0.442646 10.492072 4.624771 36 1 0 3.766552 8.309390 6.712127 37 1 0 0.510189 4.672862 9.357699 38 1 0 0.301824 5.402413 11.507363 39 1 0 -0.386470 6.377739 13.651164 40 1 0 0.828620 10.270469 12.277037 41 1 0 1.508934 9.282347 10.111906 42 1 0 5.361572 8.118957 4.807360 43 1 0 5.603859 6.362689 4.907897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229597 0.000000 3 F 5.949964 5.304362 0.000000 4 O 2.854369 4.920003 4.232109 0.000000 5 H 3.745910 5.077697 4.343613 0.978022 0.000000 6 N 7.611239 6.967311 4.048314 4.816697 4.108559 7 N 5.598107 5.954215 4.027614 2.744974 1.927819 8 N 5.648549 6.164449 2.987657 2.949732 2.510231 9 N 2.566247 5.587132 5.270923 4.211310 5.162763 10 N 9.354018 11.582974 12.165329 11.763926 12.726497 11 C 6.850077 6.452821 4.489045 4.014826 3.157247 12 C 6.914104 6.764563 3.023121 4.249073 3.759576 13 C 4.685743 6.135176 2.785783 2.416355 2.488767 14 C 3.358691 4.913139 2.985495 1.375151 1.905477 15 C 3.723766 3.689667 2.414873 2.490283 2.933896 16 C 3.612785 2.338419 3.611809 2.802064 3.142717 17 C 4.724125 1.343247 4.000293 4.126236 4.356226 18 C 5.641989 2.402799 3.561324 5.045002 5.309826 19 C 5.842701 3.592785 2.339821 4.874906 5.119868 20 C 5.124269 4.060745 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225245 2.398608 3.203458 22 C 1.742210 5.013660 4.638876 2.912927 3.868703 23 C 1.714175 6.005170 7.030229 4.523076 5.440803 24 C 2.542454 6.113882 6.597556 4.952418 5.915277 25 C 3.988950 7.097470 7.629350 6.409298 7.373515 26 C 4.704784 8.064037 8.977472 7.375120 8.331298 27 C 6.080029 9.110977 10.008667 8.709573 9.670551 28 C 6.765880 9.304304 9.874203 9.180375 10.144015 29 C 6.299479 8.491498 8.672733 8.434108 9.383623 30 C 4.982988 7.358856 7.467259 7.048848 7.997617 31 C 8.196649 10.546459 11.124777 10.608454 11.571504 32 H 7.363333 6.705822 5.453946 4.593748 3.651422 33 H 7.417273 7.261194 2.767662 4.940306 4.603876 34 H 3.020665 2.591158 4.493309 2.425174 2.778105 35 H 6.287142 2.660313 4.490246 6.026172 6.334296 36 H 3.732914 5.618048 2.995915 3.325779 4.055102 37 H 2.445763 6.606313 8.069469 5.293595 6.157236 38 H 4.432043 8.174243 9.334632 7.230856 8.160633 39 H 6.776563 9.925178 11.030129 9.501261 10.452807 40 H 7.123159 8.894772 8.797397 9.049818 9.978161 41 H 4.920532 6.859818 6.529019 6.602163 7.518886 42 H 5.269703 6.508434 2.254381 3.352144 3.524807 43 H 4.697704 6.961451 3.828029 2.595566 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618407 6.149569 0.000000 10 N 15.665467 14.235330 13.682958 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400113 12 C 1.323194 2.200122 1.340159 7.188090 14.596294 13 C 3.609606 2.432524 1.452940 4.917896 12.382516 14 C 4.478259 2.869540 2.437421 3.778570 11.382355 15 C 4.910346 3.726485 3.280991 3.577478 10.925825 16 C 5.525783 4.200926 4.192562 3.977559 11.034958 17 C 6.098558 5.142255 5.120021 4.764499 11.225921 18 C 6.359800 5.811040 5.489299 5.029897 11.069226 19 C 5.629133 5.334695 4.735793 4.991525 11.295094 20 C 4.744844 4.252470 3.528430 4.468591 11.369735 21 C 5.769973 4.327318 3.756564 2.409137 9.955582 22 C 7.077925 5.392147 5.045396 1.301677 8.877464 23 C 9.189884 7.256633 7.183229 2.307307 7.767047 24 C 9.292861 7.566017 7.256957 1.377057 6.865349 25 C 10.617965 8.979138 8.586940 2.459719 5.389567 26 C 11.798947 10.040423 9.745756 3.737204 4.831670 27 C 13.031123 11.342162 10.983384 4.876945 3.509229 28 C 13.200977 11.689025 11.194537 5.074825 2.595166 29 C 12.165531 10.800685 10.209796 4.230153 3.509776 30 C 10.840124 9.427251 8.869305 2.846657 4.832414 31 C 14.558302 13.094836 12.565366 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554307 16.146074 33 H 2.151142 3.228110 2.128609 7.335676 14.520015 34 H 5.849451 4.196165 4.458599 4.073039 11.134508 35 H 7.388258 6.890951 6.573352 5.481286 10.802878 36 H 6.017296 4.873333 4.030270 2.576574 9.736071 37 H 10.051691 8.035449 8.076284 3.350258 7.729695 38 H 11.845980 9.956118 9.789087 4.091143 5.632942 39 H 13.942461 12.180184 11.882168 5.839039 3.491988 40 H 12.478350 11.273559 10.588464 4.862991 3.493080 41 H 10.061601 8.801470 8.150104 2.481054 5.648277 42 H 3.934257 3.308037 2.069268 4.967137 12.172028 43 H 4.155992 2.792321 2.085213 5.150349 12.513540 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517843 0.000000 15 C 4.644956 4.113921 2.695955 1.577705 0.000000 16 C 5.021622 5.027141 3.890896 2.589625 1.476316 17 C 5.726004 5.711831 4.984421 3.826515 2.448320 18 C 6.289936 5.844779 5.306068 4.376214 2.812313 19 C 5.789553 4.943466 4.520923 3.906185 2.442494 20 C 4.864312 3.896232 3.188052 2.689842 1.467197 21 C 5.469971 4.785523 2.599135 1.467058 1.586589 22 C 6.606104 6.171737 3.887823 2.619374 2.679698 23 C 8.505252 8.404521 6.089243 4.792492 4.887786 24 C 8.791403 8.375732 6.050994 4.834616 4.712718 25 C 10.188746 9.646701 7.336800 6.189785 5.937520 26 C 11.279653 10.865044 8.500523 7.333146 7.178860 27 C 12.569217 12.057793 9.711615 8.584612 8.344300 28 C 12.872233 12.166007 9.907428 8.852444 8.462450 29 C 11.937541 11.099079 8.936270 7.939741 7.447127 30 C 10.574428 9.795798 7.607475 6.570255 6.118083 31 C 14.267243 13.502442 11.269539 10.247525 9.816391 32 H 1.080243 3.137455 4.463136 4.870628 5.411464 33 H 3.151358 1.079550 2.875767 4.061983 4.424984 34 H 5.110597 5.455582 4.160106 2.758248 2.217532 35 H 7.341244 6.891688 6.352958 5.386899 3.813212 36 H 5.941801 4.880691 2.756760 2.175212 2.211894 37 H 9.280219 9.329029 7.030973 5.733317 5.866129 38 H 11.216722 10.978603 8.584637 7.387070 7.378414 39 H 13.423551 12.993926 10.616240 9.476019 9.294194 40 H 12.358495 11.378610 9.331384 8.420107 7.825753 41 H 9.895283 8.989960 6.913628 5.949693 5.388389 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175900 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639051 3.741731 4.075263 3.659965 2.644532 22 C 3.097986 4.146973 4.666202 4.600610 3.857444 23 C 4.748958 5.608740 6.341453 6.640796 6.123945 24 C 4.808890 5.543902 5.971890 6.149629 5.719512 25 C 6.040151 6.588689 6.824469 7.025629 6.758679 26 C 7.157966 7.707499 8.052533 8.349306 8.087579 27 C 8.343457 8.780453 8.991027 9.289924 9.131299 28 C 8.570356 8.887718 8.871341 9.091652 9.042261 29 C 7.671823 7.947266 7.782113 7.900457 7.883286 30 C 6.365419 6.746717 6.682065 6.777411 6.653814 31 C 9.925155 10.165448 10.063515 10.287689 10.313658 32 H 5.546283 6.172352 6.862309 6.520845 5.704340 33 H 5.512604 6.112440 6.000174 4.918115 3.920408 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477824 4.395631 4.394349 3.716507 2.708997 37 H 5.579947 6.385113 7.204774 7.609444 7.135616 38 H 7.262234 7.902774 8.427164 8.776927 8.434034 39 H 9.229303 9.676626 9.958005 10.307156 10.139915 40 H 8.128757 8.299298 7.947177 7.990336 8.070997 41 H 5.772515 6.113133 5.893586 5.864658 5.762607 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676044 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721054 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421902 28 C 7.451735 6.309446 5.209053 4.270206 2.794402 29 C 6.493002 5.522037 4.950444 3.765442 2.422072 30 C 5.133325 4.137202 3.768415 2.486330 1.400069 31 C 8.829920 7.727394 6.620126 5.705395 4.229605 32 H 6.295025 7.319071 9.048443 9.453526 10.878673 33 H 5.002714 6.455977 8.792340 8.602987 9.779284 34 H 2.953052 3.062219 4.298934 4.661991 5.985790 35 H 4.925149 5.327574 6.757400 6.302702 6.966291 36 H 1.085130 2.130340 4.480324 3.914328 4.953585 37 H 4.931788 3.482805 1.080098 2.211393 2.943403 38 H 6.288233 4.840289 2.737373 2.738099 2.162765 39 H 8.220332 6.865089 5.070633 4.653124 3.404455 40 H 6.954092 6.157821 5.889762 4.632829 3.404753 41 H 4.485142 3.744676 4.035374 2.679223 2.147707 42 H 2.758859 4.154234 6.485832 6.219344 7.373283 43 H 3.083157 4.120392 6.095784 6.160547 7.452814 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912506 13.227533 13.597644 12.712145 11.339871 33 H 11.050673 12.175304 12.169556 11.034269 9.786145 34 H 6.959080 8.217582 8.618720 7.865198 6.540109 35 H 8.148007 8.965718 8.753448 7.673509 6.706429 36 H 6.255377 7.325713 7.328320 6.259415 4.971718 37 H 2.922488 4.252456 5.282283 5.303573 4.304217 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736368 9.784361 8.718111 7.449932 43 H 8.519368 9.748343 10.033658 9.152462 7.834379 31 32 33 34 35 31 C 0.000000 32 H 15.005027 0.000000 33 H 13.458314 4.167036 0.000000 34 H 10.005037 5.503857 6.081071 0.000000 35 H 9.855153 7.875615 6.994347 4.191257 0.000000 36 H 8.646478 6.864667 4.863681 3.962588 5.180589 37 H 6.621886 9.745302 9.770696 5.004189 7.561197 38 H 4.582915 11.781661 11.257182 6.903980 8.592377 39 H 2.675720 14.045224 13.147586 9.023004 9.920013 40 H 2.676319 13.173766 11.220465 8.446200 7.760310 41 H 4.595836 10.704792 8.914360 6.103060 5.948171 42 H 11.093286 5.195741 2.573334 4.785473 6.273273 43 H 11.398745 4.810916 3.530610 4.753723 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591597 2.279631 0.000000 39 H 8.314392 4.705789 2.453751 0.000000 40 H 6.591321 6.321167 4.956600 4.303257 0.000000 41 H 4.195472 4.776366 4.296313 4.955367 2.475280 42 H 2.491684 7.491133 8.824438 10.690402 8.998485 43 H 3.228093 6.971494 8.519781 10.598537 9.611342 41 42 43 41 H 0.000000 42 H 6.658415 0.000000 43 H 7.237024 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259046 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9189513870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8848020635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000016 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 924 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000000397 -0.000000219 2 9 -0.000000341 -0.000001686 -0.000000005 3 9 -0.000001409 0.000001077 0.000000230 4 8 0.000001159 0.000000555 -0.000000332 5 1 0.000001183 0.000000826 0.000000017 6 7 0.000000173 0.000002163 -0.000000321 7 7 0.000001029 0.000001492 0.000000029 8 7 0.000000129 0.000001666 -0.000000281 9 7 -0.000000042 -0.000000100 0.000000018 10 7 -0.000000874 -0.000001929 0.000000157 11 6 0.000000405 0.000001529 0.000000212 12 6 -0.000000307 0.000002037 0.000000313 13 6 0.000000280 0.000001719 -0.000000235 14 6 0.000000372 0.000000756 -0.000000050 15 6 -0.000000390 0.000000500 -0.000000074 16 6 0.000000093 -0.000000424 0.000000175 17 6 -0.000000469 -0.000001139 0.000000159 18 6 -0.000001503 -0.000000997 0.000000083 19 6 -0.000001232 0.000000182 -0.000000047 20 6 -0.000000762 0.000000222 0.000000239 21 6 0.000000061 0.000000511 0.000000020 22 6 0.000000339 0.000000038 0.000000070 23 6 0.000001345 -0.000000701 -0.000000166 24 6 0.000000513 -0.000000445 -0.000000065 25 6 0.000000152 -0.000000816 -0.000000014 26 6 0.000000736 -0.000001236 -0.000000124 27 6 0.000000387 -0.000001460 0.000000107 28 6 -0.000000323 -0.000001499 -0.000000013 29 6 -0.000000910 -0.000000999 0.000000122 30 6 -0.000000610 -0.000000916 -0.000000001 31 6 -0.000000847 -0.000001731 0.000000131 32 1 0.000001012 0.000001441 -0.000000152 33 1 -0.000000748 0.000002392 0.000000016 34 1 0.000000580 -0.000000512 -0.000000024 35 1 -0.000001678 -0.000001268 0.000000122 36 1 -0.000000410 0.000000905 -0.000000009 37 1 0.000001684 -0.000001051 -0.000000149 38 1 0.000001312 -0.000001268 -0.000000070 39 1 0.000000779 -0.000001771 -0.000000018 40 1 -0.000001484 -0.000001042 0.000000147 41 1 -0.000000948 -0.000000532 0.000000075 42 1 -0.000000342 0.000001876 0.000000007 43 1 0.000000656 0.000002032 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000099 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities 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= -1.05D-11 DEPred=-9.97D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.86101416D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13718 0.86282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.863818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728614 5.240397 7.314390 2 9 0 -1.080639 8.017069 3.886982 3 9 0 3.943598 9.708300 4.068810 4 8 0 3.113800 5.632460 4.849647 5 1 0 3.281604 5.418360 3.910217 6 7 0 5.204514 7.488160 0.927166 7 7 0 4.348024 6.049863 2.433587 8 7 0 4.956676 7.084294 3.061659 9 7 0 2.067635 7.504429 8.474066 10 7 0 -0.542183 9.411712 15.373003 11 6 0 4.520770 6.341024 1.156789 12 6 0 5.456275 7.929057 2.149078 13 6 0 4.961085 7.153298 4.512952 14 6 0 3.563055 6.915947 5.054270 15 6 0 2.450661 8.030458 4.956275 16 6 0 1.092895 7.559618 4.618208 17 6 0 0.153865 8.435522 4.211344 18 6 0 0.396589 9.854039 4.352578 19 6 0 1.686354 10.264962 4.332893 20 6 0 2.694062 9.394443 4.473608 21 6 0 3.120404 7.537271 6.307376 22 6 0 2.339106 6.871207 7.369667 23 6 0 1.068046 5.464925 8.880159 24 6 0 1.346599 6.719943 9.346404 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409602 6.470480 11.659744 27 6 0 0.023991 7.013119 12.874828 28 6 0 0.173793 8.386755 13.098860 29 6 0 0.711827 9.207160 12.101285 30 6 0 1.091826 8.653217 10.888928 31 6 0 -0.222073 8.953559 14.356569 32 1 0 4.140573 5.702643 0.372670 33 1 0 5.982663 8.833437 2.414489 34 1 0 0.856273 6.508215 4.715132 35 1 0 -0.442611 10.492105 4.624802 36 1 0 3.766584 8.309367 6.712131 37 1 0 0.510215 4.672850 9.357710 38 1 0 0.301915 5.402396 11.507396 39 1 0 -0.386405 6.377728 13.651186 40 1 0 0.828508 10.270488 12.276986 41 1 0 1.508848 9.282359 10.111865 42 1 0 5.361585 8.118932 4.807351 43 1 0 5.603857 6.362661 4.907875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229621 0.000000 3 F 5.949967 5.304364 0.000000 4 O 2.854368 4.920000 4.232108 0.000000 5 H 3.745911 5.077695 4.343612 0.978022 0.000000 6 N 7.611238 6.967309 4.048315 4.816696 4.108557 7 N 5.598105 5.954212 4.027614 2.744973 1.927818 8 N 5.648546 6.164446 2.987656 2.949731 2.510229 9 N 2.566247 5.587107 5.270917 4.211311 5.162763 10 N 9.354017 11.582903 12.165319 11.763927 12.726495 11 C 6.850078 6.452818 4.489046 4.014826 3.157246 12 C 6.914101 6.764562 3.023121 4.249072 3.759574 13 C 4.685735 6.135175 2.785781 2.416355 2.488766 14 C 3.358688 4.913138 2.985494 1.375151 1.905476 15 C 3.723775 3.689667 2.414872 2.490285 2.933899 16 C 3.612800 2.338419 3.611811 2.802064 3.142719 17 C 4.724147 1.343247 4.000294 4.126234 4.356225 18 C 5.642013 2.402799 3.561325 5.045001 5.309825 19 C 5.842720 3.592786 2.339821 4.874907 5.119866 20 C 5.124279 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225243 2.398609 3.203458 22 C 1.742210 5.013656 4.638874 2.912928 3.868703 23 C 1.714175 6.005173 7.030229 4.523075 5.440803 24 C 2.542454 6.113862 6.597552 4.952418 5.915277 25 C 3.988949 7.097433 7.629343 6.409299 7.373514 26 C 4.704784 8.064030 8.977465 7.375119 8.331298 27 C 6.080028 9.110955 10.008660 8.709573 9.670550 28 C 6.765879 9.304244 9.874194 9.180375 10.144014 29 C 6.299477 8.491409 8.672724 8.434109 9.383621 30 C 4.982987 7.358773 7.467250 7.048849 7.997614 31 C 8.196648 10.546393 11.124767 10.608455 11.571502 32 H 7.363335 6.705819 5.453947 4.593747 3.651422 33 H 7.417270 7.261193 2.767661 4.940305 4.603875 34 H 3.020676 2.591158 4.493311 2.425174 2.778111 35 H 6.287172 2.660313 4.490245 6.026173 6.334295 36 H 3.732910 5.618050 2.995913 3.325779 4.055102 37 H 2.445764 6.606321 8.069469 5.293594 6.157237 38 H 4.432043 8.174269 9.334625 7.230854 8.160633 39 H 6.776564 9.925174 11.030121 9.501261 10.452807 40 H 7.123157 8.894656 8.797386 9.049819 9.978159 41 H 4.920530 6.859706 6.529008 6.602164 7.518882 42 H 5.269695 6.508434 2.254379 3.352144 3.524806 43 H 4.697691 6.961449 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665465 14.235331 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400109 12 C 1.323194 2.200122 1.340159 7.188091 14.596299 13 C 3.609605 2.432524 1.452940 4.917902 12.382532 14 C 4.478259 2.869540 2.437421 3.778570 11.382358 15 C 4.910348 3.726487 3.280993 3.577466 10.925804 16 C 5.525785 4.200928 4.192563 3.977537 11.034915 17 C 6.098555 5.142253 5.120019 4.764478 11.225866 18 C 6.359793 5.811034 5.489294 5.029883 11.069179 19 C 5.629125 5.334690 4.735789 4.991516 11.295063 20 C 4.744842 4.252468 3.528428 4.468582 11.369714 21 C 5.769973 4.327317 3.756563 2.409138 9.955585 22 C 7.077924 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256632 7.183227 2.307308 7.767045 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586943 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737201 4.831670 27 C 13.031120 11.342161 10.983384 4.876943 3.509228 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165530 10.800686 10.209806 4.230156 3.509776 30 C 10.840122 9.427251 8.869314 2.846661 4.832415 31 C 14.558300 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146064 33 H 2.151142 3.228110 2.128609 7.335678 14.520024 34 H 5.849459 4.196172 4.458603 4.073012 11.134460 35 H 7.388248 6.890945 6.573347 5.481275 10.802823 36 H 6.017295 4.873333 4.030269 2.576580 9.736085 37 H 10.051690 8.035448 8.076282 3.350258 7.729690 38 H 11.845976 9.956114 9.789078 4.091137 5.632942 39 H 13.942458 12.180183 11.882165 5.839037 3.491987 40 H 12.478349 11.273561 10.588478 4.862995 3.493080 41 H 10.061600 8.801472 8.150118 2.481061 5.648277 42 H 3.934257 3.308037 2.069268 4.967143 12.172048 43 H 4.155991 2.792321 2.085213 5.150360 12.513570 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644958 4.113922 2.695956 1.577707 0.000000 16 C 5.021625 5.027143 3.890896 2.589624 1.476315 17 C 5.726001 5.711830 4.984419 3.826514 2.448320 18 C 6.289929 5.844774 5.306067 4.376215 2.812313 19 C 5.789546 4.943460 4.520923 3.906187 2.442494 20 C 4.864310 3.896230 3.188051 2.689843 1.467197 21 C 5.469970 4.785523 2.599135 1.467058 1.586588 22 C 6.606104 6.171737 3.887824 2.619373 2.679695 23 C 8.505251 8.404520 6.089241 4.792490 4.887786 24 C 8.791401 8.375733 6.050997 4.834616 4.712710 25 C 10.188743 9.646703 7.336808 6.189786 5.937507 26 C 11.279650 10.865041 8.500522 7.333143 7.178854 27 C 12.569214 12.057792 9.711617 8.584610 8.344290 28 C 12.872228 12.166010 9.907441 8.852445 8.462432 29 C 11.937535 11.099087 8.936293 7.939746 7.447102 30 C 10.574423 9.795805 7.607496 6.570259 6.118058 31 C 14.267238 13.502447 11.269555 10.247527 9.816371 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110606 5.455588 4.160107 2.758247 2.217531 35 H 7.341235 6.891681 6.352958 5.386901 3.813214 36 H 5.941800 4.880691 2.756758 2.175212 2.211894 37 H 9.280218 9.329028 7.030970 5.733316 5.866131 38 H 11.216720 10.978595 8.584624 7.387063 7.378414 39 H 13.423549 12.993923 10.616237 9.476016 9.294188 40 H 12.358490 11.378622 9.331414 8.420114 7.825722 41 H 9.895277 8.989971 6.913658 5.949700 5.388355 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741732 4.075268 3.659970 2.644534 22 C 3.097980 4.146971 4.666206 4.600615 3.857444 23 C 4.748957 5.608745 6.341464 6.640806 6.123948 24 C 4.808873 5.543886 5.971882 6.149626 5.719507 25 C 6.040124 6.588660 6.824448 7.025616 6.758668 26 C 7.157956 7.707494 8.052535 8.349308 8.087575 27 C 8.343440 8.780436 8.991018 9.289919 9.131291 28 C 8.570318 8.887672 8.871302 9.091627 9.042243 29 C 7.671769 7.947195 7.782049 7.900415 7.883260 30 C 6.365366 6.746651 6.682006 6.777373 6.653789 31 C 9.925114 10.165397 10.063471 10.287661 10.313639 32 H 5.546286 6.172349 6.862300 6.520837 5.704338 33 H 5.512606 6.112439 6.000169 4.918110 3.920407 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395634 4.394357 3.716516 2.709000 37 H 5.579948 6.385121 7.204788 7.609455 7.135621 38 H 7.262242 7.902794 8.427188 8.776942 8.434037 39 H 9.229295 9.676623 9.958009 10.307159 10.139911 40 H 8.128690 8.299207 7.947089 7.990279 8.070964 41 H 5.772445 6.113040 5.893498 5.864600 5.762573 42 H 4.309330 5.251267 5.279072 4.282275 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028329 2.508333 1.400622 27 C 7.279693 5.973833 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950440 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295025 7.319071 9.048442 9.453523 10.878668 33 H 5.002714 6.455978 8.792339 8.602988 9.779287 34 H 2.953047 3.062207 4.298925 4.661967 5.985757 35 H 4.925156 5.327582 6.757417 6.302698 6.966271 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931788 3.482805 1.080099 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738097 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035369 2.679222 2.147707 42 H 2.758858 4.154234 6.485830 6.219348 7.373292 43 H 3.083156 4.120393 6.095781 6.160555 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597636 12.712133 11.339860 33 H 11.050670 12.175303 12.169563 11.034282 9.786158 34 H 6.959064 8.217558 8.618676 7.865139 6.540052 35 H 8.148014 8.965711 8.753405 7.673435 6.706361 36 H 6.255374 7.325714 7.328331 6.259436 4.971740 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736370 9.784377 8.718139 7.449958 43 H 8.519368 9.748350 10.033682 9.152501 7.834415 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458323 4.167037 0.000000 34 H 10.004991 5.503866 6.081076 0.000000 35 H 9.855102 7.875605 6.994341 4.191257 0.000000 36 H 8.646491 6.864667 4.863680 3.962583 5.180599 37 H 6.621881 9.745302 9.770695 5.004183 7.561218 38 H 4.582915 11.781662 11.257171 6.903984 8.592412 39 H 2.675719 14.045222 13.147582 9.022990 9.920023 40 H 2.676320 13.173752 11.220485 8.446130 7.760205 41 H 4.595836 10.704778 8.914379 6.102987 5.948070 42 H 11.093304 5.195741 2.573333 4.785473 6.273274 43 H 11.398773 4.810915 3.530609 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591584 2.279644 0.000000 39 H 8.314387 4.705792 2.453752 0.000000 40 H 6.591351 6.321158 4.956601 4.303257 0.000000 41 H 4.195507 4.776358 4.296313 4.955367 2.475280 42 H 2.491682 7.491131 8.824422 10.690398 8.998524 43 H 3.228092 6.971490 8.519763 10.598536 9.611393 41 42 43 41 H 0.000000 42 H 6.658454 0.000000 43 H 7.237075 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195939308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854445912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000009 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2447 2226. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000000374 -0.000000197 2 9 -0.000000287 -0.000001681 0.000000046 3 9 -0.000001185 0.000001119 0.000000118 4 8 0.000001100 0.000000523 -0.000000308 5 1 0.000001145 0.000000792 -0.000000023 6 7 0.000000212 0.000002041 -0.000000268 7 7 0.000000844 0.000001477 0.000000049 8 7 0.000000289 0.000001678 -0.000000172 9 7 0.000000018 -0.000000075 0.000000078 10 7 -0.000000886 -0.000001922 0.000000167 11 6 0.000000544 0.000001682 0.000000055 12 6 -0.000000421 0.000002052 0.000000108 13 6 0.000000199 0.000001651 -0.000000093 14 6 0.000000512 0.000001130 -0.000000015 15 6 -0.000000294 0.000000048 -0.000000029 16 6 0.000000027 -0.000000413 0.000000048 17 6 -0.000000490 -0.000000910 0.000000044 18 6 -0.000001374 -0.000000860 0.000000148 19 6 -0.000001537 -0.000000064 0.000000085 20 6 -0.000000967 0.000000391 0.000000195 21 6 0.000000025 0.000000497 0.000000042 22 6 0.000000361 0.000000031 -0.000000010 23 6 0.000001257 -0.000000702 -0.000000166 24 6 0.000000543 -0.000000500 -0.000000059 25 6 0.000000174 -0.000000839 -0.000000018 26 6 0.000000650 -0.000001247 -0.000000079 27 6 0.000000345 -0.000001517 0.000000050 28 6 -0.000000322 -0.000001459 0.000000034 29 6 -0.000000865 -0.000001000 0.000000137 30 6 -0.000000533 -0.000000857 0.000000037 31 6 -0.000000836 -0.000001750 0.000000061 32 1 0.000001015 0.000001448 -0.000000111 33 1 -0.000000748 0.000002349 0.000000029 34 1 0.000000588 -0.000000588 -0.000000051 35 1 -0.000001585 -0.000001362 0.000000184 36 1 -0.000000428 0.000000938 -0.000000012 37 1 0.000001699 -0.000001047 -0.000000163 38 1 0.000001254 -0.000001239 -0.000000082 39 1 0.000000730 -0.000001761 -0.000000049 40 1 -0.000001427 -0.000001054 0.000000161 41 1 -0.000000906 -0.000000542 0.000000109 42 1 -0.000000317 0.000001876 0.000000009 43 1 0.000000647 0.000002039 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000882 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 0.000000044 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities 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= 1.66D-10 DEPred=-4.86D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.21520228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89482 0.10518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.273839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728605 5.240401 7.314388 2 9 0 -1.080635 8.017051 3.886956 3 9 0 3.943596 9.708305 4.068825 4 8 0 3.113805 5.632461 4.849650 5 1 0 3.281612 5.418360 3.910221 6 7 0 5.204509 7.488165 0.927170 7 7 0 4.348033 6.049862 2.433593 8 7 0 4.956677 7.084299 3.061663 9 7 0 2.067632 7.504430 8.474067 10 7 0 -0.542163 9.411710 15.373014 11 6 0 4.520775 6.341024 1.156795 12 6 0 5.456267 7.929066 2.149081 13 6 0 4.961085 7.153304 4.512956 14 6 0 3.563055 6.915950 5.054273 15 6 0 2.450657 8.030457 4.956273 16 6 0 1.092895 7.559612 4.618200 17 6 0 0.153865 8.435511 4.211324 18 6 0 0.396584 9.854029 4.352554 19 6 0 1.686347 10.264959 4.332878 20 6 0 2.694057 9.394442 4.473607 21 6 0 3.120398 7.537274 6.307377 22 6 0 2.339100 6.871209 7.369667 23 6 0 1.068040 5.464927 8.880158 24 6 0 1.346595 6.719944 9.346405 25 6 0 0.942618 7.281768 10.650069 26 6 0 0.409584 6.470483 11.659740 27 6 0 0.023978 7.013121 12.874825 28 6 0 0.173802 8.386754 13.098866 29 6 0 0.711853 9.207155 12.101298 30 6 0 1.091848 8.653213 10.888940 31 6 0 -0.222060 8.953557 14.356577 32 1 0 4.140582 5.702638 0.372677 33 1 0 5.982647 8.833450 2.414491 34 1 0 0.856276 6.508209 4.715127 35 1 0 -0.442621 10.492093 4.624767 36 1 0 3.766574 8.309374 6.712132 37 1 0 0.510209 4.672852 9.357708 38 1 0 0.301879 5.402402 11.507385 39 1 0 -0.386433 6.377733 13.651178 40 1 0 0.828551 10.270480 12.277007 41 1 0 1.508883 9.282353 10.111882 42 1 0 5.361583 8.118939 4.807355 43 1 0 5.603858 6.362668 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229618 0.000000 3 F 5.949961 5.304367 0.000000 4 O 2.854369 4.919997 4.232108 0.000000 5 H 3.745912 5.077689 4.343616 0.978021 0.000000 6 N 7.611236 6.967287 4.048323 4.816693 4.108555 7 N 5.598106 5.954203 4.027624 2.744972 1.927817 8 N 5.648547 6.164436 2.987660 2.949730 2.510228 9 N 2.566247 5.587124 5.270907 4.211311 5.162763 10 N 9.354018 11.582942 12.165306 11.763928 12.726497 11 C 6.850076 6.452801 4.489057 4.014823 3.157244 12 C 6.914100 6.764542 3.023124 4.249069 3.759572 13 C 4.685739 6.135171 2.785779 2.416355 2.488765 14 C 3.358690 4.913137 2.985492 1.375151 1.905477 15 C 3.723772 3.689667 2.414871 2.490285 2.933899 16 C 3.612797 2.338419 3.611812 2.802063 3.142718 17 C 4.724145 1.343247 4.000296 4.126232 4.356221 18 C 5.642013 2.402799 3.561325 5.045000 5.309821 19 C 5.842720 3.592788 2.339821 4.874907 5.119866 20 C 5.124275 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872094 3.225235 2.398608 3.203458 22 C 1.742211 5.013663 4.638866 2.912928 3.868704 23 C 1.714175 6.005182 7.030220 4.523076 5.440804 24 C 2.542454 6.113879 6.597542 4.952419 5.915278 25 C 3.988950 7.097457 7.629333 6.409300 7.373515 26 C 4.704785 8.064043 8.977456 7.375121 8.331299 27 C 6.080029 9.110973 10.008649 8.709575 9.670552 28 C 6.765880 9.304277 9.874183 9.180376 10.144015 29 C 6.299479 8.491453 8.672712 8.434109 9.383622 30 C 4.982988 7.358815 7.467238 7.048849 7.997616 31 C 8.196649 10.546429 11.124755 10.608456 11.571504 32 H 7.363332 6.705802 5.453960 4.593745 3.651420 33 H 7.417268 7.261171 2.767656 4.940302 4.603872 34 H 3.020671 2.591157 4.493314 2.425174 2.778111 35 H 6.287174 2.660312 4.490245 6.026173 6.334292 36 H 3.732912 5.618052 2.995899 3.325779 4.055102 37 H 2.445763 6.606329 8.069462 5.293595 6.157237 38 H 4.432044 8.174269 9.334617 7.230856 8.160635 39 H 6.776564 9.925186 11.030111 9.501263 10.452808 40 H 7.123158 8.894711 8.797374 9.049819 9.978160 41 H 4.920532 6.859759 6.528997 6.602164 7.518884 42 H 5.269699 6.508432 2.254373 3.352143 3.524805 43 H 4.697697 6.961445 3.828024 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149570 0.000000 10 N 15.665461 14.235331 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400108 12 C 1.323194 2.200122 1.340159 7.188087 14.596293 13 C 3.609606 2.432523 1.452940 4.917902 12.382528 14 C 4.478257 2.869540 2.437420 3.778570 11.382357 15 C 4.910342 3.726487 3.280991 3.577469 10.925809 16 C 5.525774 4.200925 4.192557 3.977545 11.034931 17 C 6.098536 5.142246 5.120009 4.764493 11.225895 18 C 6.359773 5.811028 5.489285 5.029899 11.069211 19 C 5.629112 5.334688 4.735783 4.991527 11.295082 20 C 4.744837 4.252471 3.528427 4.468583 11.369718 21 C 5.769971 4.327318 3.756563 2.409137 9.955583 22 C 7.077922 5.392147 5.045395 1.301677 8.877464 23 C 9.189880 7.256632 7.183227 2.307307 7.767047 24 C 9.292857 7.566017 7.256957 1.377057 6.865349 25 C 10.617961 8.979138 8.586942 2.459719 5.389567 26 C 11.798942 10.040422 9.745755 3.737202 4.831671 27 C 13.031119 11.342162 10.983385 4.876944 3.509229 28 C 13.200973 11.689025 11.194540 5.074826 2.595166 29 C 12.165526 10.800686 10.209801 4.230155 3.509775 30 C 10.840119 9.427251 8.869310 2.846659 4.832414 31 C 14.558297 13.094837 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146065 33 H 2.151143 3.228109 2.128609 7.335673 14.520015 34 H 5.849451 4.196171 4.458600 4.073017 11.134473 35 H 7.388227 6.890938 6.573338 5.481296 10.802867 36 H 6.017294 4.873333 4.030270 2.576578 9.736079 37 H 10.051688 8.035447 8.076282 3.350257 7.729694 38 H 11.845976 9.956117 9.789083 4.091140 5.632943 39 H 13.942457 12.180184 11.882167 5.839038 3.491989 40 H 12.478345 11.273560 10.588472 4.862993 3.493080 41 H 10.061596 8.801471 8.150111 2.481058 5.648277 42 H 3.934258 3.308037 2.069268 4.967143 12.172042 43 H 4.155993 2.792318 2.085212 5.150360 12.513563 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517843 0.000000 15 C 4.644955 4.113915 2.695956 1.577707 0.000000 16 C 5.021617 5.027132 3.890894 2.589624 1.476315 17 C 5.725987 5.711812 4.984416 3.826514 2.448320 18 C 6.289915 5.844755 5.306064 4.376215 2.812313 19 C 5.789538 4.943446 4.520922 3.906188 2.442496 20 C 4.864309 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606102 6.171734 3.887825 2.619374 2.679696 23 C 8.505249 8.404517 6.089242 4.792491 4.887785 24 C 8.791400 8.375730 6.050997 4.834616 4.712712 25 C 10.188741 9.646699 7.336807 6.189786 5.937510 26 C 11.279650 10.865040 8.500525 7.333145 7.178855 27 C 12.569214 12.057790 9.711619 8.584611 8.344292 28 C 12.872228 12.166006 9.907438 8.852445 8.462436 29 C 11.937535 11.099080 8.936286 7.939744 7.447109 30 C 10.574422 9.795798 7.607489 6.570257 6.118065 31 C 14.267237 13.502442 11.269551 10.247527 9.816376 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110600 5.455579 4.160106 2.758247 2.217531 35 H 7.341220 6.891662 6.352957 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280216 9.329025 7.030972 5.733316 5.866130 38 H 11.216720 10.978597 8.584631 7.387066 7.378413 39 H 13.423548 12.993922 10.616241 9.476018 9.294189 40 H 12.358489 11.378613 9.331404 8.420111 7.825731 41 H 9.895276 8.989962 6.913648 5.949697 5.388365 42 H 4.146628 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741735 4.075273 3.659974 2.644532 22 C 3.097983 4.146978 4.666214 4.600621 3.857443 23 C 4.748959 5.608752 6.341472 6.640810 6.123946 24 C 4.808880 5.543900 5.971897 6.149635 5.719507 25 C 6.040134 6.588679 6.824469 7.025629 6.758670 26 C 7.157960 7.707504 8.052547 8.349315 8.087574 27 C 8.343446 8.780451 8.991035 9.289929 9.131292 28 C 8.570332 8.887698 8.871331 9.091644 9.042247 29 C 7.671789 7.947230 7.782087 7.900439 7.883266 30 C 6.365386 6.746685 6.682042 6.777396 6.653795 31 C 9.925129 10.165424 10.063501 10.287679 10.313643 32 H 5.546280 6.172335 6.862288 6.520831 5.704339 33 H 5.512591 6.112419 6.000147 4.918091 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395636 4.394360 3.716518 2.708996 37 H 5.579950 6.385128 7.204795 7.609460 7.135619 38 H 7.262240 7.902794 8.427191 8.776944 8.434034 39 H 9.229298 9.676633 9.958020 10.307165 10.139910 40 H 8.128715 8.299250 7.947137 7.990308 8.070973 41 H 5.772471 6.113084 5.893546 5.864631 5.762582 42 H 4.309330 5.251266 5.279072 4.282276 2.975566 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493005 5.522038 4.950442 3.765442 2.422073 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453522 10.878668 33 H 5.002709 6.455973 8.792335 8.602983 9.779282 34 H 2.953046 3.062208 4.298926 4.661972 5.985765 35 H 4.925163 5.327593 6.757429 6.302719 6.966300 36 H 1.085130 2.130341 4.480324 3.914330 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288228 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954097 6.157823 5.889760 4.632829 3.404753 41 H 4.485147 3.744679 4.035372 2.679222 2.147706 42 H 2.758860 4.154236 6.485832 6.219348 7.373290 43 H 3.083159 4.120395 6.095784 6.160556 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597637 12.712135 11.339862 33 H 11.050668 12.175300 12.169556 11.034271 9.786147 34 H 6.959066 8.217562 8.618688 7.865156 6.540069 35 H 8.148032 8.965735 8.753444 7.673486 6.706409 36 H 6.255376 7.325714 7.328327 6.259428 4.971731 37 H 2.922491 4.252457 5.282282 5.303570 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736372 9.784373 8.718131 7.449950 43 H 8.519373 9.748353 10.033678 9.152491 7.834406 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458315 4.167036 0.000000 34 H 10.005004 5.503862 6.081065 0.000000 35 H 9.855144 7.875589 6.994318 4.191256 0.000000 36 H 8.646486 6.864666 4.863676 3.962582 5.180606 37 H 6.621884 9.745299 9.770692 5.004184 7.561229 38 H 4.582915 11.781660 11.257172 6.903979 8.592418 39 H 2.675719 14.045221 13.147580 9.022991 9.920041 40 H 2.676320 13.173754 11.220471 8.446151 7.760268 41 H 4.595836 10.704780 8.914365 6.103010 5.948131 42 H 11.093300 5.195741 2.573334 4.785473 6.273276 43 H 11.398768 4.810913 3.530614 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591589 2.279639 0.000000 39 H 8.314390 4.705792 2.453751 0.000000 40 H 6.591339 6.321162 4.956601 4.303257 0.000000 41 H 4.195493 4.776362 4.296313 4.955367 2.475280 42 H 2.491685 7.491132 8.824431 10.690402 8.998511 43 H 3.228096 6.971493 8.519775 10.598542 9.611378 41 42 43 41 H 0.000000 42 H 6.658441 0.000000 43 H 7.237059 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194267700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852774346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2071 702. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 -0.000000214 -0.000000055 2 9 -0.000000171 -0.000001594 0.000000090 3 9 -0.000001191 0.000001120 -0.000000010 4 8 0.000001035 0.000000704 0.000000030 5 1 0.000001211 0.000000806 -0.000000170 6 7 -0.000000168 0.000001874 0.000000352 7 7 0.000000638 0.000001304 -0.000000279 8 7 0.000000289 0.000001863 0.000000169 9 7 0.000000066 -0.000000154 -0.000000047 10 7 -0.000001053 -0.000001943 0.000000143 11 6 0.000000788 0.000001706 -0.000000316 12 6 -0.000000033 0.000002193 -0.000000380 13 6 0.000000238 0.000001709 0.000000065 14 6 0.000000251 0.000000643 -0.000000064 15 6 -0.000000203 0.000000378 0.000000063 16 6 -0.000000085 -0.000000545 -0.000000091 17 6 -0.000000616 -0.000001059 0.000000053 18 6 -0.000001135 -0.000000727 0.000000171 19 6 -0.000001546 -0.000000306 0.000000237 20 6 -0.000001100 0.000000615 -0.000000006 21 6 0.000000060 0.000000636 -0.000000040 22 6 0.000000365 0.000000074 -0.000000077 23 6 0.000001119 -0.000000693 -0.000000067 24 6 0.000000502 -0.000000658 -0.000000031 25 6 0.000000227 -0.000000925 -0.000000010 26 6 0.000000686 -0.000001208 0.000000009 27 6 0.000000430 -0.000001420 -0.000000018 28 6 -0.000000478 -0.000001392 0.000000164 29 6 -0.000000950 -0.000001176 0.000000110 30 6 -0.000000597 -0.000000729 0.000000097 31 6 -0.000000489 -0.000001798 -0.000000115 32 1 0.000000972 0.000001444 -0.000000077 33 1 -0.000000695 0.000002350 0.000000066 34 1 0.000000586 -0.000000668 -0.000000057 35 1 -0.000001671 -0.000001330 0.000000199 36 1 -0.000000363 0.000000886 0.000000062 37 1 0.000001630 -0.000001049 -0.000000123 38 1 0.000001317 -0.000001317 -0.000000090 39 1 0.000000784 -0.000001786 -0.000000033 40 1 -0.000001509 -0.000001013 0.000000120 41 1 -0.000000958 -0.000000526 0.000000065 42 1 -0.000000290 0.000001925 -0.000000007 43 1 0.000000676 0.000002000 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000090 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities 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= -1.51D-10 DEPred=-5.27D-12 R= 2.87D+01 Trust test= 2.87D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.02460584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15816 0.84184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.324017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728615 5.240396 7.314390 2 9 0 -1.080640 8.017066 3.886985 3 9 0 3.943597 9.708300 4.068811 4 8 0 3.113802 5.632460 4.849646 5 1 0 3.281605 5.418361 3.910216 6 7 0 5.204514 7.488161 0.927165 7 7 0 4.348024 6.049864 2.433587 8 7 0 4.956676 7.084295 3.061658 9 7 0 2.067636 7.504428 8.474066 10 7 0 -0.542184 9.411715 15.373001 11 6 0 4.520770 6.341025 1.156789 12 6 0 5.456274 7.929059 2.149077 13 6 0 4.961086 7.153299 4.512951 14 6 0 3.563056 6.915947 5.054270 15 6 0 2.450661 8.030457 4.956275 16 6 0 1.092895 7.559617 4.618208 17 6 0 0.153864 8.435521 4.211346 18 6 0 0.396588 9.854037 4.352581 19 6 0 1.686352 10.264961 4.332895 20 6 0 2.694061 9.394442 4.473609 21 6 0 3.120404 7.537271 6.307376 22 6 0 2.339106 6.871206 7.369667 23 6 0 1.068047 5.464924 8.880159 24 6 0 1.346600 6.719942 9.346404 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409598 6.470481 11.659742 27 6 0 0.023987 7.013120 12.874825 28 6 0 0.173793 8.386756 13.098859 29 6 0 0.711831 9.207159 12.101285 30 6 0 1.091831 8.653216 10.888929 31 6 0 -0.222075 8.953561 14.356567 32 1 0 4.140573 5.702643 0.372670 33 1 0 5.982662 8.833438 2.414488 34 1 0 0.856274 6.508213 4.715131 35 1 0 -0.442612 10.492102 4.624808 36 1 0 3.766584 8.309367 6.712131 37 1 0 0.510217 4.672849 9.357710 38 1 0 0.301908 5.402397 11.507393 39 1 0 -0.386414 6.377731 13.651183 40 1 0 0.828515 10.270487 12.276988 41 1 0 1.508856 9.282357 10.111867 42 1 0 5.361585 8.118933 4.807350 43 1 0 5.603858 6.362662 4.907874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229619 0.000000 3 F 5.949966 5.304365 0.000000 4 O 2.854369 4.920001 4.232108 0.000000 5 H 3.745912 5.077695 4.343612 0.978021 0.000000 6 N 7.611239 6.967311 4.048318 4.816696 4.108557 7 N 5.598105 5.954212 4.027615 2.744972 1.927817 8 N 5.648546 6.164447 2.987656 2.949731 2.510229 9 N 2.566247 5.587106 5.270915 4.211312 5.162763 10 N 9.354017 11.582899 12.165316 11.763928 12.726496 11 C 6.850078 6.452819 4.489048 4.014825 3.157245 12 C 6.914102 6.764563 3.023123 4.249072 3.759574 13 C 4.685737 6.135175 2.785781 2.416355 2.488766 14 C 3.358689 4.913138 2.985494 1.375151 1.905476 15 C 3.723775 3.689667 2.414872 2.490285 2.933898 16 C 3.612799 2.338419 3.611811 2.802064 3.142719 17 C 4.724145 1.343247 4.000295 4.126235 4.356225 18 C 5.642011 2.402799 3.561325 5.045002 5.309825 19 C 5.842718 3.592786 2.339821 4.874907 5.119866 20 C 5.124278 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225242 2.398609 3.203458 22 C 1.742210 5.013655 4.638873 2.912928 3.868704 23 C 1.714175 6.005171 7.030227 4.523076 5.440804 24 C 2.542454 6.113860 6.597550 4.952419 5.915277 25 C 3.988950 7.097430 7.629341 6.409300 7.373515 26 C 4.704784 8.064025 8.977463 7.375121 8.331299 27 C 6.080029 9.110949 10.008657 8.709574 9.670551 28 C 6.765880 9.304241 9.874191 9.180376 10.144014 29 C 6.299478 8.491408 8.672721 8.434110 9.383621 30 C 4.982987 7.358773 7.467247 7.048849 7.997615 31 C 8.196648 10.546389 11.124764 10.608456 11.571503 32 H 7.363335 6.705820 5.453949 4.593746 3.651421 33 H 7.417271 7.261194 2.767663 4.940305 4.603875 34 H 3.020676 2.591158 4.493311 2.425175 2.778111 35 H 6.287169 2.660313 4.490245 6.026173 6.334295 36 H 3.732910 5.618048 2.995911 3.325779 4.055102 37 H 2.445763 6.606319 8.069468 5.293595 6.157237 38 H 4.432044 8.174262 9.334624 7.230856 8.160635 39 H 6.776564 9.925167 11.030119 9.501263 10.452808 40 H 7.123157 8.894657 8.797383 9.049820 9.978159 41 H 4.920531 6.859709 6.529005 6.602164 7.518882 42 H 5.269696 6.508434 2.254378 3.352144 3.524806 43 H 4.697693 6.961449 3.828027 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665465 14.235330 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188091 14.596299 13 C 3.609606 2.432524 1.452940 4.917903 12.382532 14 C 4.478259 2.869539 2.437421 3.778570 11.382358 15 C 4.910348 3.726485 3.280992 3.577466 10.925803 16 C 5.525786 4.200927 4.192563 3.977537 11.034914 17 C 6.098557 5.142253 5.120019 4.764477 11.225863 18 C 6.359795 5.811034 5.489295 5.029880 11.069173 19 C 5.629128 5.334690 4.735789 4.991514 11.295058 20 C 4.744844 4.252468 3.528429 4.468581 11.369711 21 C 5.769974 4.327317 3.756563 2.409137 9.955584 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183227 2.307307 7.767046 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617964 8.979137 8.586943 2.459720 5.389567 26 C 11.798945 10.040421 9.745755 3.737201 4.831670 27 C 13.031121 11.342162 10.983385 4.876943 3.509229 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165530 10.800685 10.209805 4.230156 3.509776 30 C 10.840123 9.427250 8.869313 2.846660 4.832414 31 C 14.558300 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146064 33 H 2.151142 3.228109 2.128609 7.335678 14.520024 34 H 5.849459 4.196170 4.458603 4.073012 11.134460 35 H 7.388251 6.890945 6.573347 5.481270 10.802815 36 H 6.017296 4.873332 4.030270 2.576580 9.736084 37 H 10.051691 8.035447 8.076283 3.350257 7.729691 38 H 11.845977 9.956115 9.789080 4.091138 5.632943 39 H 13.942459 12.180183 11.882167 5.839037 3.491988 40 H 12.478349 11.273560 10.588477 4.862995 3.493080 41 H 10.061599 8.801470 8.150116 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172048 43 H 4.155991 2.792321 2.085213 5.150361 12.513571 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517843 0.000000 15 C 4.644957 4.113922 2.695955 1.577706 0.000000 16 C 5.021625 5.027143 3.890896 2.589624 1.476315 17 C 5.726002 5.711830 4.984420 3.826515 2.448320 18 C 6.289930 5.844775 5.306067 4.376215 2.812313 19 C 5.789547 4.943462 4.520923 3.906186 2.442495 20 C 4.864310 3.896231 3.188051 2.689843 1.467197 21 C 5.469970 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619374 2.679695 23 C 8.505251 8.404520 6.089242 4.792491 4.887785 24 C 8.791401 8.375733 6.050998 4.834616 4.712710 25 C 10.188742 9.646703 7.336808 6.189786 5.937506 26 C 11.279651 10.865042 8.500524 7.333144 7.178853 27 C 12.569214 12.057793 9.711619 8.584611 8.344289 28 C 12.872228 12.166010 9.907441 8.852446 8.462431 29 C 11.937535 11.099086 8.936292 7.939745 7.447102 30 C 10.574422 9.795804 7.607495 6.570259 6.118058 31 C 14.267238 13.502447 11.269555 10.247528 9.816371 32 H 1.080243 3.137454 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110605 5.455587 4.160107 2.758248 2.217531 35 H 7.341237 6.891683 6.352957 5.386900 3.813213 36 H 5.941800 4.880691 2.756759 2.175212 2.211894 37 H 9.280218 9.329028 7.030971 5.733316 5.866130 38 H 11.216721 10.978597 8.584627 7.387065 7.378413 39 H 13.423550 12.993924 10.616239 9.476017 9.294187 40 H 12.358489 11.378621 9.331413 8.420113 7.825722 41 H 9.895276 8.989970 6.913656 5.949700 5.388356 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741732 4.075267 3.659969 2.644533 22 C 3.097979 4.146970 4.666204 4.600613 3.857443 23 C 4.748956 5.608743 6.341461 6.640803 6.123946 24 C 4.808873 5.543884 5.971879 6.149623 5.719505 25 C 6.040123 6.588657 6.824444 7.025613 6.758666 26 C 7.157954 7.707489 8.052529 8.349303 8.087572 27 C 8.343438 8.780431 8.991011 9.289914 9.131289 28 C 8.570317 8.887669 8.871297 9.091623 9.042241 29 C 7.671769 7.947194 7.782046 7.900412 7.883258 30 C 6.365367 6.746651 6.682004 6.777371 6.653788 31 C 9.925113 10.165393 10.063465 10.287656 10.313636 32 H 5.546286 6.172350 6.862302 6.520839 5.704339 33 H 5.512605 6.112440 6.000171 4.918111 3.920408 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394354 3.716513 2.708998 37 H 5.579948 6.385119 7.204785 7.609453 7.135619 38 H 7.262240 7.902788 8.427182 8.776938 8.434035 39 H 9.229293 9.676618 9.958001 10.307153 10.139908 40 H 8.128691 8.299207 7.947088 7.990276 8.070963 41 H 5.772447 6.113043 5.893499 5.864600 5.762571 42 H 4.309330 5.251267 5.279071 4.282275 2.975565 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453523 10.878668 33 H 5.002714 6.455978 8.792339 8.602988 9.779288 34 H 2.953047 3.062208 4.298925 4.661967 5.985757 35 H 4.925155 5.327579 6.757413 6.302693 6.966265 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758859 4.154235 6.485831 6.219348 7.373292 43 H 3.083157 4.120394 6.095783 6.160556 7.452830 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597636 12.712133 11.339860 33 H 11.050671 12.175304 12.169563 11.034281 9.786157 34 H 6.959063 8.217557 8.618677 7.865141 6.540054 35 H 8.148006 8.965702 8.753398 7.673430 6.706357 36 H 6.255375 7.325715 7.328330 6.259435 4.971738 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736372 9.784377 8.718138 7.449957 43 H 8.519371 9.748353 10.033683 9.152500 7.834414 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458323 4.167036 0.000000 34 H 10.004991 5.503865 6.081075 0.000000 35 H 9.855095 7.875607 6.994342 4.191257 0.000000 36 H 8.646490 6.864667 4.863681 3.962583 5.180596 37 H 6.621882 9.745302 9.770695 5.004184 7.561214 38 H 4.582915 11.781662 11.257173 6.903982 8.592403 39 H 2.675719 14.045222 13.147583 9.022988 9.920013 40 H 2.676320 13.173751 11.220483 8.446132 7.760202 41 H 4.595836 10.704777 8.914377 6.102991 5.948069 42 H 11.093305 5.195741 2.573333 4.785473 6.273273 43 H 11.398775 4.810915 3.530609 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279643 0.000000 39 H 8.314388 4.705792 2.453752 0.000000 40 H 6.591348 6.321159 4.956601 4.303257 0.000000 41 H 4.195504 4.776359 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824425 10.690400 8.998522 43 H 3.228093 6.971491 8.519768 10.598540 9.611391 41 42 43 41 H 0.000000 42 H 6.658452 0.000000 43 H 7.237072 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196486026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854992616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1771 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3064 2920. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000000229 -0.000000118 2 9 -0.000000255 -0.000001664 0.000000022 3 9 -0.000001222 0.000001153 0.000000171 4 8 0.000001064 0.000000655 -0.000000097 5 1 0.000001198 0.000000772 -0.000000127 6 7 -0.000000040 0.000002044 -0.000000009 7 7 0.000000936 0.000001398 -0.000000104 8 7 0.000000237 0.000001759 -0.000000067 9 7 0.000000077 -0.000000149 -0.000000022 10 7 -0.000000905 -0.000001965 0.000000114 11 6 0.000000645 0.000001573 -0.000000079 12 6 -0.000000264 0.000002141 0.000000016 13 6 0.000000226 0.000001692 -0.000000094 14 6 0.000000395 0.000000857 0.000000034 15 6 -0.000000397 0.000000362 -0.000000026 16 6 0.000000035 -0.000000490 0.000000047 17 6 -0.000000490 -0.000000943 0.000000076 18 6 -0.000001306 -0.000000963 0.000000099 19 6 -0.000001403 -0.000000058 0.000000109 20 6 -0.000001048 0.000000359 0.000000103 21 6 0.000000058 0.000000557 -0.000000034 22 6 0.000000393 0.000000065 -0.000000042 23 6 0.000001170 -0.000000712 -0.000000094 24 6 0.000000500 -0.000000588 -0.000000028 25 6 0.000000193 -0.000000881 -0.000000013 26 6 0.000000603 -0.000001201 -0.000000071 27 6 0.000000327 -0.000001549 -0.000000044 28 6 -0.000000371 -0.000001454 0.000000036 29 6 -0.000000784 -0.000001077 0.000000077 30 6 -0.000000517 -0.000000817 0.000000081 31 6 -0.000000744 -0.000001680 0.000000160 32 1 0.000001002 0.000001433 -0.000000119 33 1 -0.000000746 0.000002379 0.000000031 34 1 0.000000579 -0.000000607 -0.000000032 35 1 -0.000001665 -0.000001305 0.000000120 36 1 -0.000000407 0.000000891 0.000000018 37 1 0.000001649 -0.000001054 -0.000000135 38 1 0.000001214 -0.000001274 -0.000000113 39 1 0.000000700 -0.000001765 -0.000000048 40 1 -0.000001406 -0.000001029 0.000000177 41 1 -0.000000887 -0.000000542 0.000000111 42 1 -0.000000308 0.000001888 0.000000003 43 1 0.000000648 0.000002022 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000879 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 0.000000072 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities 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-10 DEPred=-3.32D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.67361889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52128 0.47872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.735607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728607 5.240400 7.314389 2 9 0 -1.080636 8.017061 3.886962 3 9 0 3.943598 9.708303 4.068820 4 8 0 3.113802 5.632461 4.849649 5 1 0 3.281610 5.418360 3.910220 6 7 0 5.204509 7.488163 0.927169 7 7 0 4.348033 6.049859 2.433592 8 7 0 4.956677 7.084296 3.061662 9 7 0 2.067631 7.504430 8.474066 10 7 0 -0.542168 9.411709 15.373012 11 6 0 4.520775 6.341022 1.156794 12 6 0 5.456267 7.929063 2.149081 13 6 0 4.961085 7.153301 4.512956 14 6 0 3.563054 6.915949 5.054272 15 6 0 2.450658 8.030459 4.956274 16 6 0 1.092895 7.559616 4.618202 17 6 0 0.153866 8.435518 4.211329 18 6 0 0.396587 9.854035 4.352560 19 6 0 1.686351 10.264961 4.332882 20 6 0 2.694060 9.394443 4.473607 21 6 0 3.120399 7.537273 6.307376 22 6 0 2.339100 6.871209 7.369667 23 6 0 1.068041 5.464927 8.880158 24 6 0 1.346595 6.719944 9.346404 25 6 0 0.942617 7.281768 10.650068 26 6 0 0.409594 6.470481 11.659742 27 6 0 0.023987 7.013119 12.874828 28 6 0 0.173800 8.386753 13.098865 29 6 0 0.711840 9.207157 12.101292 30 6 0 1.091835 8.653215 10.888934 31 6 0 -0.222063 8.953556 14.356576 32 1 0 4.140582 5.702636 0.372675 33 1 0 5.982648 8.833447 2.414491 34 1 0 0.856274 6.508213 4.715128 35 1 0 -0.442616 10.492100 4.624777 36 1 0 3.766577 8.309371 6.712132 37 1 0 0.510210 4.672852 9.357708 38 1 0 0.301899 5.402398 11.507391 39 1 0 -0.386415 6.377729 13.651185 40 1 0 0.828529 10.270484 12.276998 41 1 0 1.508862 9.282357 10.111873 42 1 0 5.361584 8.118935 4.807355 43 1 0 5.603857 6.362664 4.907879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229621 0.000000 3 F 5.949963 5.304366 0.000000 4 O 2.854368 4.919998 4.232108 0.000000 5 H 3.745912 5.077693 4.343615 0.978021 0.000000 6 N 7.611236 6.967292 4.048319 4.816693 4.108554 7 N 5.598106 5.954209 4.027623 2.744973 1.927817 8 N 5.648546 6.164439 2.987659 2.949730 2.510228 9 N 2.566247 5.587119 5.270911 4.211311 5.162763 10 N 9.354017 11.582932 12.165312 11.763927 12.726496 11 C 6.850076 6.452807 4.489054 4.014824 3.157244 12 C 6.914099 6.764545 3.023120 4.249070 3.759571 13 C 4.685737 6.135172 2.785780 2.416355 2.488764 14 C 3.358689 4.913137 2.985493 1.375151 1.905476 15 C 3.723774 3.689667 2.414872 2.490285 2.933900 16 C 3.612799 2.338419 3.611812 2.802063 3.142720 17 C 4.724147 1.343247 4.000296 4.126233 4.356224 18 C 5.642015 2.402799 3.561325 5.045001 5.309824 19 C 5.842721 3.592787 2.339821 4.874907 5.119867 20 C 5.124277 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225238 2.398608 3.203458 22 C 1.742210 5.013661 4.638869 2.912928 3.868704 23 C 1.714175 6.005181 7.030224 4.523076 5.440804 24 C 2.542454 6.113875 6.597546 4.952419 5.915277 25 C 3.988950 7.097450 7.629337 6.409299 7.373515 26 C 4.704784 8.064044 8.977460 7.375120 8.331299 27 C 6.080029 9.110972 10.008654 8.709574 9.670551 28 C 6.765880 9.304269 9.874188 9.180376 10.144015 29 C 6.299478 8.491438 8.672717 8.434109 9.383622 30 C 4.982988 7.358800 7.467243 7.048849 7.997616 31 C 8.196648 10.546420 11.124761 10.608455 11.571503 32 H 7.363333 6.705810 5.453957 4.593745 3.651420 33 H 7.417267 7.261173 2.767653 4.940302 4.603871 34 H 3.020674 2.591157 4.493313 2.425174 2.778113 35 H 6.287176 2.660312 4.490245 6.026173 6.334294 36 H 3.732911 5.618051 2.995905 3.325779 4.055102 37 H 2.445763 6.606329 8.069465 5.293594 6.157237 38 H 4.432043 8.174276 9.334620 7.230855 8.160634 39 H 6.776564 9.925189 11.030116 9.501262 10.452808 40 H 7.123158 8.894690 8.797380 9.049820 9.978160 41 H 4.920531 6.859737 6.529002 6.602164 7.518884 42 H 5.269697 6.508432 2.254375 3.352143 3.524805 43 H 4.697694 6.961446 3.828025 2.595566 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618409 6.149570 0.000000 10 N 15.665462 14.235332 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400109 12 C 1.323194 2.200122 1.340159 7.188088 14.596294 13 C 3.609606 2.432523 1.452940 4.917902 12.382529 14 C 4.478257 2.869541 2.437420 3.778570 11.382357 15 C 4.910343 3.726490 3.280992 3.577468 10.925808 16 C 5.525776 4.200929 4.192559 3.977543 11.034927 17 C 6.098540 5.142252 5.120013 4.764488 11.225888 18 C 6.359777 5.811033 5.489288 5.029894 11.069203 19 C 5.629114 5.334692 4.735785 4.991524 11.295078 20 C 4.744837 4.252473 3.528428 4.468583 11.369718 21 C 5.769970 4.327319 3.756563 2.409137 9.955584 22 C 7.077922 5.392148 5.045395 1.301677 8.877464 23 C 9.189880 7.256632 7.183227 2.307307 7.767046 24 C 9.292857 7.566017 7.256957 1.377057 6.865349 25 C 10.617960 8.979138 8.586942 2.459719 5.389567 26 C 11.798941 10.040422 9.745754 3.737201 4.831670 27 C 13.031118 11.342162 10.983384 4.876943 3.509229 28 C 13.200972 11.689026 11.194541 5.074826 2.595166 29 C 12.165527 10.800688 10.209804 4.230156 3.509776 30 C 10.840120 9.427253 8.869312 2.846660 4.832414 31 C 14.558297 13.094837 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146066 33 H 2.151143 3.228110 2.128609 7.335673 14.520016 34 H 5.849451 4.196173 4.458601 4.073015 11.134470 35 H 7.388231 6.890944 6.573341 5.481290 10.802857 36 H 6.017294 4.873334 4.030270 2.576579 9.736081 37 H 10.051687 8.035448 8.076282 3.350257 7.729692 38 H 11.845974 9.956115 9.789079 4.091138 5.632942 39 H 13.942455 12.180184 11.882165 5.839037 3.491988 40 H 12.478346 11.273563 10.588475 4.862994 3.493080 41 H 10.061597 8.801473 8.150115 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967143 12.172044 43 H 4.155993 2.792317 2.085212 5.150360 12.513564 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612588 1.517844 0.000000 15 C 4.644957 4.113915 2.695956 1.577707 0.000000 16 C 5.021621 5.027133 3.890895 2.589624 1.476315 17 C 5.725993 5.711815 4.984417 3.826514 2.448320 18 C 6.289921 5.844758 5.306065 4.376215 2.812313 19 C 5.789542 4.943448 4.520922 3.906188 2.442495 20 C 4.864310 3.896222 3.188051 2.689843 1.467196 21 C 5.469970 4.785520 2.599135 1.467057 1.586588 22 C 6.606102 6.171734 3.887824 2.619373 2.679696 23 C 8.505250 8.404517 6.089241 4.792490 4.887786 24 C 8.791400 8.375729 6.050997 4.834616 4.712712 25 C 10.188742 9.646699 7.336807 6.189785 5.937509 26 C 11.279650 10.865038 8.500522 7.333143 7.178855 27 C 12.569214 12.057789 9.711617 8.584610 8.344292 28 C 12.872228 12.166006 9.907439 8.852445 8.462436 29 C 11.937536 11.099082 8.936289 7.939745 7.447107 30 C 10.574423 9.795800 7.607492 6.570259 6.118062 31 C 14.267238 13.502442 11.269552 10.247527 9.816375 32 H 1.080243 3.137455 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061980 4.424975 34 H 5.110602 5.455580 4.160106 2.758247 2.217531 35 H 7.341226 6.891665 6.352957 5.386902 3.813214 36 H 5.941800 4.880688 2.756759 2.175211 2.211894 37 H 9.280217 9.329025 7.030970 5.733316 5.866131 38 H 11.216719 10.978594 8.584626 7.387064 7.378415 39 H 13.423548 12.993920 10.616237 9.476017 9.294190 40 H 12.358490 11.378616 9.331409 8.420113 7.825728 41 H 9.895278 8.989965 6.913653 5.949699 5.388361 42 H 4.146629 2.666727 1.086057 2.177809 2.916075 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075271 3.659973 2.644533 22 C 3.097982 4.146976 4.666212 4.600619 3.857443 23 C 4.748959 5.608751 6.341471 6.640810 6.123947 24 C 4.808879 5.543897 5.971894 6.149633 5.719507 25 C 6.040132 6.588674 6.824464 7.025626 6.758670 26 C 7.157961 7.707504 8.052547 8.349316 8.087576 27 C 8.343447 8.780450 8.991033 9.289929 9.131293 28 C 8.570329 8.887691 8.871324 9.091640 9.042247 29 C 7.671782 7.947218 7.782074 7.900432 7.883265 30 C 6.365379 6.746672 6.682030 6.777388 6.653794 31 C 9.925125 10.165417 10.063494 10.287675 10.313643 32 H 5.546284 6.172343 6.862295 6.520836 5.704341 33 H 5.512592 6.112420 6.000149 4.918092 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477823 4.395636 4.394360 3.716518 2.708998 37 H 5.579951 6.385128 7.204795 7.609460 7.135620 38 H 7.262244 7.902800 8.427196 8.776947 8.434037 39 H 9.229301 9.676635 9.958022 10.307167 10.139912 40 H 8.128705 8.299234 7.947120 7.990298 8.070971 41 H 5.772460 6.113066 5.893527 5.864619 5.762578 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950441 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295025 7.319070 9.048441 9.453523 10.878669 33 H 5.002709 6.455973 8.792335 8.602983 9.779282 34 H 2.953046 3.062208 4.298927 4.661971 5.985763 35 H 4.925162 5.327590 6.757427 6.302714 6.966293 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889759 4.632829 3.404753 41 H 4.485149 3.744680 4.035370 2.679222 2.147706 42 H 2.758859 4.154235 6.485831 6.219348 7.373291 43 H 3.083158 4.120394 6.095782 6.160555 7.452827 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227530 13.597637 12.712136 11.339862 33 H 11.050666 12.175298 12.169556 11.034274 9.786150 34 H 6.959068 8.217563 8.618685 7.865150 6.540062 35 H 8.148032 8.965733 8.753435 7.673470 6.706393 36 H 6.255374 7.325713 7.328328 6.259432 4.971735 37 H 2.922492 4.252457 5.282281 5.303568 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736370 9.784374 8.718135 7.449954 43 H 8.519369 9.748349 10.033678 9.152495 7.834410 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458316 4.167036 0.000000 34 H 10.005001 5.503864 6.081065 0.000000 35 H 9.855134 7.875597 6.994320 4.191257 0.000000 36 H 8.646488 6.864667 4.863676 3.962583 5.180605 37 H 6.621883 9.745300 9.770691 5.004185 7.561228 38 H 4.582915 11.781661 11.257168 6.903984 8.592424 39 H 2.675719 14.045222 13.147578 9.022994 9.920043 40 H 2.676319 13.173755 11.220475 8.446143 7.760245 41 H 4.595836 10.704781 8.914369 6.103000 5.948107 42 H 11.093301 5.195741 2.573334 4.785473 6.273275 43 H 11.398769 4.810913 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279642 0.000000 39 H 8.314387 4.705792 2.453752 0.000000 40 H 6.591345 6.321160 4.956601 4.303256 0.000000 41 H 4.195500 4.776359 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824425 10.690398 8.998518 43 H 3.228094 6.971491 8.519767 10.598536 9.611385 41 42 43 41 H 0.000000 42 H 6.658448 0.000000 43 H 7.237067 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194290715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852797353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2632 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3260 344. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000000265 -0.000000107 2 9 -0.000000285 -0.000001641 0.000000076 3 9 -0.000001215 0.000001142 0.000000059 4 8 0.000001076 0.000000602 -0.000000109 5 1 0.000001162 0.000000778 -0.000000137 6 7 0.000000038 0.000001986 -0.000000088 7 7 0.000000709 0.000001565 -0.000000077 8 7 0.000000265 0.000001730 -0.000000036 9 7 0.000000048 -0.000000130 -0.000000008 10 7 -0.000000977 -0.000001932 0.000000119 11 6 0.000000666 0.000001632 -0.000000089 12 6 -0.000000195 0.000002008 0.000000013 13 6 0.000000233 0.000001671 -0.000000039 14 6 0.000000370 0.000000967 -0.000000069 15 6 -0.000000237 0.000000172 -0.000000011 16 6 0.000000005 -0.000000450 -0.000000029 17 6 -0.000000477 -0.000001002 0.000000064 18 6 -0.000001321 -0.000000821 0.000000164 19 6 -0.000001517 -0.000000123 0.000000186 20 6 -0.000000997 0.000000426 0.000000057 21 6 -0.000000010 0.000000562 0.000000018 22 6 0.000000428 0.000000076 -0.000000042 23 6 0.000001212 -0.000000722 -0.000000099 24 6 0.000000511 -0.000000586 -0.000000047 25 6 0.000000219 -0.000000879 0.000000005 26 6 0.000000685 -0.000001241 -0.000000026 27 6 0.000000382 -0.000001477 -0.000000008 28 6 -0.000000418 -0.000001420 0.000000079 29 6 -0.000000892 -0.000001089 0.000000116 30 6 -0.000000564 -0.000000793 0.000000068 31 6 -0.000000664 -0.000001755 0.000000037 32 1 0.000000980 0.000001456 -0.000000120 33 1 -0.000000712 0.000002349 0.000000034 34 1 0.000000588 -0.000000609 -0.000000051 35 1 -0.000001624 -0.000001345 0.000000221 36 1 -0.000000404 0.000000909 0.000000021 37 1 0.000001641 -0.000001054 -0.000000141 38 1 0.000001270 -0.000001284 -0.000000096 39 1 0.000000737 -0.000001781 -0.000000048 40 1 -0.000001468 -0.000001025 0.000000136 41 1 -0.000000923 -0.000000529 0.000000090 42 1 -0.000000315 0.000001894 0.000000005 43 1 0.000000669 0.000002028 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000880 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 0.000000053 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities 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= -1.60D-10 DEPred=-1.74D-11 R= 9.22D+00 Trust test= 9.22D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.99227538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64024 0.35976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00900 D92 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.909391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728615 5.240398 7.314390 2 9 0 -1.080643 8.017053 3.886985 3 9 0 3.943588 9.708301 4.068803 4 8 0 3.113807 5.632460 4.849649 5 1 0 3.281608 5.418361 3.910218 6 7 0 5.204520 7.488162 0.927166 7 7 0 4.348022 6.049871 2.433587 8 7 0 4.956677 7.084299 3.061659 9 7 0 2.067637 7.504429 8.474066 10 7 0 -0.542182 9.411716 15.373002 11 6 0 4.520771 6.341030 1.156789 12 6 0 5.456281 7.929060 2.149078 13 6 0 4.961086 7.153304 4.512952 14 6 0 3.563057 6.915949 5.054270 15 6 0 2.450658 8.030454 4.956272 16 6 0 1.092894 7.559610 4.618206 17 6 0 0.153860 8.435511 4.211345 18 6 0 0.396580 9.854028 4.352581 19 6 0 1.686343 10.264956 4.332893 20 6 0 2.694055 9.394440 4.473604 21 6 0 3.120402 7.537273 6.307375 22 6 0 2.339106 6.871208 7.369667 23 6 0 1.068048 5.464925 8.880159 24 6 0 1.346601 6.719943 9.346405 25 6 0 0.942621 7.281768 10.650067 26 6 0 0.409582 6.470485 11.659736 27 6 0 0.023971 7.013124 12.874820 28 6 0 0.173795 8.386757 13.098860 29 6 0 0.711851 9.207157 12.101293 30 6 0 1.091850 8.653214 10.888937 31 6 0 -0.222072 8.953562 14.356568 32 1 0 4.140572 5.702649 0.372670 33 1 0 5.982672 8.833437 2.414489 34 1 0 0.856276 6.508205 4.715129 35 1 0 -0.442622 10.492090 4.624809 36 1 0 3.766579 8.309373 6.712129 37 1 0 0.510218 4.672850 9.357710 38 1 0 0.301877 5.402404 11.507382 39 1 0 -0.386443 6.377737 13.651172 40 1 0 0.828549 10.270483 12.277001 41 1 0 1.508888 9.282353 10.111880 42 1 0 5.361583 8.118939 4.807351 43 1 0 5.603860 6.362669 4.907876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229613 0.000000 3 F 5.949966 5.304363 0.000000 4 O 2.854368 4.920002 4.232108 0.000000 5 H 3.745910 5.077693 4.343610 0.978021 0.000000 6 N 7.611241 6.967319 4.048315 4.816699 4.108561 7 N 5.598104 5.954206 4.027606 2.744972 1.927818 8 N 5.648547 6.164449 2.987654 2.949732 2.510231 9 N 2.566247 5.587107 5.270918 4.211311 5.162762 10 N 9.354017 11.582902 12.165320 11.763927 12.726495 11 C 6.850078 6.452818 4.489040 4.014827 3.157248 12 C 6.914105 6.764572 3.023125 4.249075 3.759578 13 C 4.685738 6.135177 2.785782 2.416355 2.488768 14 C 3.358689 4.913139 2.985494 1.375151 1.905476 15 C 3.723772 3.689667 2.414872 2.490284 2.933894 16 C 3.612796 2.338419 3.611810 2.802064 3.142715 17 C 4.724139 1.343247 4.000294 4.126235 4.356223 18 C 5.642004 2.402799 3.561324 5.045002 5.309822 19 C 5.842713 3.592786 2.339821 4.874907 5.119864 20 C 5.124276 4.060746 1.350447 3.803958 4.058549 21 C 2.868238 4.872090 3.225244 2.398609 3.203457 22 C 1.742210 5.013653 4.638875 2.912928 3.868702 23 C 1.714175 6.005166 7.030228 4.523075 5.440802 24 C 2.542454 6.113859 6.597553 4.952418 5.915276 25 C 3.988950 7.097430 7.629344 6.409299 7.373514 26 C 4.704784 8.064013 8.977467 7.375120 8.331298 27 C 6.080029 9.110940 10.008661 8.709574 9.670550 28 C 6.765880 9.304243 9.874195 9.180376 10.144013 29 C 6.299478 8.491421 8.672725 8.434109 9.383620 30 C 4.982988 7.358788 7.467251 7.048848 7.997613 31 C 8.196648 10.546391 11.124768 10.608455 11.571502 32 H 7.363334 6.705815 5.453939 4.593748 3.651423 33 H 7.417275 7.261209 2.767672 4.940309 4.603879 34 H 3.020673 2.591158 4.493310 2.425175 2.778106 35 H 6.287161 2.660313 4.490245 6.026173 6.334292 36 H 3.732911 5.618047 2.995914 3.325779 4.055102 37 H 2.445763 6.606312 8.069469 5.293594 6.157236 38 H 4.432043 8.174240 9.334627 7.230856 8.160634 39 H 6.776564 9.925151 11.030123 9.501262 10.452807 40 H 7.123158 8.894679 8.797387 9.049818 9.978158 41 H 4.920531 6.859735 6.529010 6.602163 7.518881 42 H 5.269697 6.508435 2.254381 3.352144 3.524807 43 H 4.697694 6.961450 3.828028 2.595565 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618405 6.149570 0.000000 10 N 15.665466 14.235328 13.682964 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188093 14.596301 13 C 3.609606 2.432524 1.452940 4.917902 12.382531 14 C 4.478261 2.869537 2.437421 3.778570 11.382358 15 C 4.910350 3.726478 3.280991 3.577468 10.925806 16 C 5.525789 4.200920 4.192562 3.977540 11.034918 17 C 6.098563 5.142246 5.120020 4.764478 11.225865 18 C 6.359802 5.811028 5.489296 5.029879 11.069173 19 C 5.629132 5.334683 4.735789 4.991513 11.295059 20 C 4.744845 4.252460 3.528427 4.468583 11.369714 21 C 5.769975 4.327314 3.756563 2.409137 9.955584 22 C 7.077927 5.392144 5.045396 1.301677 8.877465 23 C 9.189885 7.256630 7.183228 2.307307 7.767046 24 C 9.292862 7.566014 7.256958 1.377057 6.865349 25 C 10.617965 8.979135 8.586943 2.459719 5.389567 26 C 11.798947 10.040421 9.745757 3.737202 4.831670 27 C 13.031123 11.342160 10.983387 4.876944 3.509229 28 C 13.200977 11.689022 11.194542 5.074826 2.595166 29 C 12.165530 10.800682 10.209802 4.230155 3.509776 30 C 10.840123 9.427247 8.869310 2.846659 4.832414 31 C 14.558302 13.094833 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146062 33 H 2.151142 3.228109 2.128609 7.335682 14.520027 34 H 5.849462 4.196163 4.458602 4.073017 11.134465 35 H 7.388258 6.890939 6.573348 5.481268 10.802814 36 H 6.017297 4.873330 4.030270 2.576579 9.736082 37 H 10.051693 8.035446 8.076283 3.350257 7.729692 38 H 11.845981 9.956116 9.789085 4.091140 5.632942 39 H 13.942462 12.180183 11.882170 5.839038 3.491988 40 H 12.478348 11.273555 10.588472 4.862993 3.493080 41 H 10.061600 8.801466 8.150111 2.481057 5.648277 42 H 3.934257 3.308037 2.069268 4.967142 12.172046 43 H 4.155990 2.792325 2.085213 5.150360 12.513568 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054393 3.612593 1.517844 0.000000 15 C 4.644953 4.113926 2.695955 1.577706 0.000000 16 C 5.021621 5.027149 3.890896 2.589624 1.476315 17 C 5.726000 5.711839 4.984421 3.826515 2.448320 18 C 6.289928 5.844784 5.306067 4.376214 2.812313 19 C 5.789543 4.943470 4.520923 3.906186 2.442494 20 C 4.864305 3.896236 3.188051 2.689843 1.467197 21 C 5.469969 4.785526 2.599135 1.467058 1.586588 22 C 6.606103 6.171740 3.887824 2.619374 2.679696 23 C 8.505251 8.404523 6.089242 4.792491 4.887785 24 C 8.791401 8.375735 6.050997 4.834616 4.712711 25 C 10.188742 9.646705 7.336808 6.189786 5.937508 26 C 11.279651 10.865046 8.500527 7.333145 7.178853 27 C 12.569214 12.057796 9.711621 8.584612 8.344289 28 C 12.872228 12.166012 9.907440 8.852445 8.462434 29 C 11.937534 11.099087 8.936287 7.939744 7.447107 30 C 10.574421 9.795804 7.607489 6.570257 6.118063 31 C 14.267237 13.502448 11.269554 10.247527 9.816373 32 H 1.080243 3.137454 4.463136 4.870626 5.411459 33 H 3.151358 1.079550 2.875767 4.061988 4.424993 34 H 5.110602 5.455592 4.160107 2.758248 2.217531 35 H 7.341235 6.891692 6.352958 5.386900 3.813213 36 H 5.941799 4.880693 2.756759 2.175212 2.211894 37 H 9.280218 9.329031 7.030971 5.733316 5.866129 38 H 11.216722 10.978603 8.584633 7.387067 7.378411 39 H 13.423550 12.993929 10.616244 9.476019 9.294186 40 H 12.358487 11.378620 9.331405 8.420111 7.825729 41 H 9.895275 8.989968 6.913647 5.949697 5.388364 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904382 3.175897 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741731 4.075265 3.659967 2.644533 22 C 3.097980 4.146968 4.666201 4.600611 3.857443 23 C 4.748954 5.608738 6.341455 6.640799 6.123945 24 C 4.808874 5.543883 5.971876 6.149621 5.719506 25 C 6.040126 6.588658 6.824442 7.025612 6.758668 26 C 7.157951 7.707481 8.052519 8.349297 8.087572 27 C 8.343435 8.780425 8.991003 9.289909 9.131288 28 C 8.570321 8.887671 8.871297 9.091623 9.042243 29 C 7.671779 7.947206 7.782055 7.900418 7.883263 30 C 6.365378 6.746663 6.682013 6.777377 6.653793 31 C 9.925117 10.165396 10.063466 10.287656 10.313639 32 H 5.546279 6.172344 6.862296 6.520832 5.704331 33 H 5.512616 6.112454 6.000186 4.918127 3.920419 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394351 3.716510 2.708998 37 H 5.579945 6.385114 7.204779 7.609448 7.135618 38 H 7.262231 7.902772 8.427165 8.776927 8.434032 39 H 9.229287 9.676606 9.957988 10.307145 10.139906 40 H 8.128705 8.299225 7.947104 7.990287 8.070970 41 H 5.772465 6.113065 5.893519 5.864613 5.762580 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794402 29 C 6.493005 5.522038 4.950442 3.765441 2.422072 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295023 7.319069 9.048441 9.453522 10.878667 33 H 5.002719 6.455982 8.792343 8.602992 9.779292 34 H 2.953048 3.062210 4.298925 4.661970 5.985762 35 H 4.925151 5.327575 6.757405 6.302688 6.966262 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288229 4.840287 2.737376 2.738098 2.162765 39 H 8.220331 6.865088 5.070634 4.653124 3.404455 40 H 6.954096 6.157823 5.889760 4.632829 3.404753 41 H 4.485146 3.744678 4.035372 2.679222 2.147707 42 H 2.758859 4.154234 6.485831 6.219348 7.373291 43 H 3.083157 4.120394 6.095784 6.160556 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597634 12.712132 11.339859 33 H 11.050678 12.175310 12.169567 11.034283 9.786158 34 H 6.959061 8.217556 8.618682 7.865152 6.540066 35 H 8.147992 8.965690 8.753396 7.673440 6.706368 36 H 6.255378 7.325717 7.328329 6.259430 4.971732 37 H 2.922490 4.252456 5.282281 5.303570 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736374 9.784375 8.718131 7.449950 43 H 8.519376 9.748356 10.033681 9.152492 7.834406 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004997 5.503859 6.081084 0.000000 35 H 9.855093 7.875601 6.994359 4.191257 0.000000 36 H 8.646489 6.864665 4.863684 3.962584 5.180592 37 H 6.621883 9.745301 9.770699 5.004183 7.561205 38 H 4.582915 11.781661 11.257181 6.903974 8.592381 39 H 2.675719 14.045220 13.147590 9.022984 9.919995 40 H 2.676319 13.173750 11.220483 8.446147 7.760221 41 H 4.595836 10.704777 8.914376 6.103009 5.948093 42 H 11.093302 5.195741 2.573334 4.785473 6.273274 43 H 11.398772 4.810918 3.530605 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591592 2.279637 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591340 6.321162 4.956601 4.303257 0.000000 41 H 4.195493 4.776362 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824433 10.690405 8.998512 43 H 3.228094 6.971492 8.519778 10.598547 9.611379 41 42 43 41 H 0.000000 42 H 6.658440 0.000000 43 H 7.237058 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197090872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855597448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000019 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2135 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3009 2933. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001276 -0.000000323 -0.000000145 2 9 -0.000000278 -0.000001673 0.000000015 3 9 -0.000001275 0.000001095 0.000000165 4 8 0.000001085 0.000000620 -0.000000219 5 1 0.000001199 0.000000786 -0.000000058 6 7 0.000000038 0.000002099 -0.000000129 7 7 0.000001041 0.000001339 -0.000000055 8 7 0.000000229 0.000001758 -0.000000158 9 7 0.000000009 -0.000000116 0.000000015 10 7 -0.000000878 -0.000001972 0.000000093 11 6 0.000000535 0.000001586 0.000000048 12 6 -0.000000351 0.000002130 0.000000108 13 6 0.000000188 0.000001698 -0.000000128 14 6 0.000000396 0.000000849 -0.000000041 15 6 -0.000000327 0.000000337 0.000000024 16 6 0.000000008 -0.000000456 0.000000084 17 6 -0.000000490 -0.000000996 0.000000084 18 6 -0.000001342 -0.000000888 0.000000100 19 6 -0.000001464 -0.000000061 0.000000063 20 6 -0.000000906 0.000000407 0.000000163 21 6 0.000000078 0.000000545 -0.000000013 22 6 0.000000356 0.000000058 -0.000000014 23 6 0.000001249 -0.000000694 -0.000000135 24 6 0.000000505 -0.000000538 -0.000000026 25 6 0.000000173 -0.000000844 -0.000000010 26 6 0.000000710 -0.000001224 -0.000000108 27 6 0.000000396 -0.000001588 0.000000039 28 6 -0.000000326 -0.000001505 -0.000000041 29 6 -0.000000859 -0.000000980 0.000000019 30 6 -0.000000598 -0.000000889 0.000000015 31 6 -0.000000847 -0.000001630 0.000000306 32 1 0.000001025 0.000001430 -0.000000123 33 1 -0.000000754 0.000002384 0.000000030 34 1 0.000000584 -0.000000591 -0.000000047 35 1 -0.000001635 -0.000001313 0.000000141 36 1 -0.000000395 0.000000898 0.000000010 37 1 0.000001667 -0.000001049 -0.000000149 38 1 0.000001299 -0.000001266 -0.000000067 39 1 0.000000776 -0.000001776 -0.000000008 40 1 -0.000001485 -0.000001017 0.000000154 41 1 -0.000000959 -0.000000527 0.000000082 42 1 -0.000000317 0.000001878 -0.000000003 43 1 0.000000663 0.000002018 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000886 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 0.000000079 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.52D-10 DEPred=-9.91D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.41386846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26380 0.73620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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-0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000060 0.000004 NO Predicted change in Energy=-3.529598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728658 5.240375 7.314405 2 9 0 -1.080637 8.017121 3.887056 3 9 0 3.943624 9.708289 4.068813 4 8 0 3.113791 5.632454 4.849635 5 1 0 3.281581 5.418362 3.910200 6 7 0 5.204493 7.488157 0.927148 7 7 0 4.347989 6.049865 2.433565 8 7 0 4.956664 7.084281 3.061639 9 7 0 2.067652 7.504420 8.474065 10 7 0 -0.542263 9.411732 15.372959 11 6 0 4.520730 6.341032 1.156768 12 6 0 5.456272 7.929042 2.149061 13 6 0 4.961089 7.153274 4.512933 14 6 0 3.563062 6.915934 5.054264 15 6 0 2.450680 8.030460 4.956292 16 6 0 1.092903 7.559639 4.618243 17 6 0 0.153877 8.435558 4.211400 18 6 0 0.396622 9.854070 4.352640 19 6 0 1.686391 10.264978 4.332937 20 6 0 2.694091 9.394445 4.473630 21 6 0 3.120433 7.537254 6.307380 22 6 0 2.339134 6.871192 7.369672 23 6 0 1.068082 5.464908 8.880169 24 6 0 1.346619 6.719933 9.346405 25 6 0 0.942622 7.281764 10.650059 26 6 0 0.409656 6.470469 11.659758 27 6 0 0.024024 7.013114 12.874833 28 6 0 0.173755 8.386763 13.098834 29 6 0 0.711740 9.207175 12.101238 30 6 0 1.091760 8.653226 10.888891 31 6 0 -0.222134 8.953574 14.356533 32 1 0 4.140515 5.702663 0.372647 33 1 0 5.982678 8.833410 2.414473 34 1 0 0.856270 6.508238 4.715164 35 1 0 -0.442566 10.492145 4.624883 36 1 0 3.766628 8.309337 6.712135 37 1 0 0.510253 4.672833 9.357723 38 1 0 0.302028 5.402376 11.507434 39 1 0 -0.386332 6.377719 13.651209 40 1 0 0.828365 10.270513 12.276916 41 1 0 1.508743 9.282373 10.111811 42 1 0 5.361602 8.118902 4.807335 43 1 0 5.603856 6.362627 4.907843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229644 0.000000 3 F 5.949974 5.304364 0.000000 4 O 2.854367 4.920002 4.232107 0.000000 5 H 3.745912 5.077700 4.343608 0.978022 0.000000 6 N 7.611242 6.967332 4.048313 4.816697 4.108558 7 N 5.598103 5.954218 4.027606 2.744971 1.927816 8 N 5.648542 6.164455 2.987652 2.949731 2.510228 9 N 2.566247 5.587060 5.270915 4.211313 5.162763 10 N 9.354015 11.582778 12.165313 11.763929 12.726493 11 C 6.850080 6.452833 4.489039 4.014825 3.157245 12 C 6.914102 6.764581 3.023123 4.249074 3.759575 13 C 4.685726 6.135178 2.785781 2.416355 2.488765 14 C 3.358686 4.913138 2.985496 1.375150 1.905476 15 C 3.723786 3.689667 2.414872 2.490286 2.933899 16 C 3.612818 2.338419 3.611810 2.802065 3.142723 17 C 4.724168 1.343247 4.000295 4.126235 4.356229 18 C 5.642034 2.402799 3.561325 5.045002 5.309826 19 C 5.842736 3.592786 2.339821 4.874907 5.119866 20 C 5.124291 4.060747 1.350447 3.803958 4.058551 21 C 2.868237 4.872087 3.225247 2.398609 3.203458 22 C 1.742210 5.013642 4.638877 2.912929 3.868704 23 C 1.714175 6.005162 7.030233 4.523075 5.440803 24 C 2.542454 6.113818 6.597552 4.952419 5.915276 25 C 3.988949 7.097362 7.629341 6.409300 7.373513 26 C 4.704784 8.063994 8.977463 7.375120 8.331298 27 C 6.080028 9.110897 10.008656 8.709574 9.670550 28 C 6.765878 9.304138 9.874189 9.180376 10.144012 29 C 6.299476 8.491267 8.672718 8.434111 9.383618 30 C 4.982985 7.358643 7.467245 7.048850 7.997611 31 C 8.196646 10.546275 11.124761 10.608456 11.571500 32 H 7.363339 6.705834 5.453939 4.593746 3.651421 33 H 7.417271 7.261215 2.767670 4.940308 4.603876 34 H 3.020693 2.591158 4.493311 2.425176 2.778117 35 H 6.287195 2.660313 4.490246 6.026174 6.334297 36 H 3.732905 5.618046 2.995921 3.325779 4.055101 37 H 2.445764 6.606314 8.069474 5.293594 6.157237 38 H 4.432044 8.174277 9.334623 7.230853 8.160634 39 H 6.776564 9.925139 11.030119 9.501262 10.452808 40 H 7.123155 8.894482 8.797379 9.049821 9.978155 41 H 4.920527 6.859543 6.529002 6.602165 7.518877 42 H 5.269686 6.508434 2.254380 3.352144 3.524805 43 H 4.697675 6.961452 3.828028 2.595567 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149574 0.000000 10 N 15.665465 14.235330 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400103 12 C 1.323194 2.200122 1.340159 7.188096 14.596310 13 C 3.609605 2.432524 1.452940 4.917910 12.382555 14 C 4.478262 2.869538 2.437421 3.778571 11.382362 15 C 4.910354 3.726485 3.280994 3.577450 10.925775 16 C 5.525799 4.200931 4.192568 3.977505 11.034851 17 C 6.098574 5.142257 5.120026 4.764437 11.225770 18 C 6.359809 5.811035 5.489299 5.029844 11.069083 19 C 5.629136 5.334687 4.735791 4.991491 11.295000 20 C 4.744848 4.252465 3.528429 4.468568 11.369681 21 C 5.769976 4.327316 3.756563 2.409138 9.955588 22 C 7.077927 5.392145 5.045396 1.301677 8.877465 23 C 9.189885 7.256629 7.183226 2.307308 7.767042 24 C 9.292861 7.566014 7.256960 1.377057 6.865348 25 C 10.617964 8.979136 8.586947 2.459720 5.389567 26 C 11.798944 10.040419 9.745753 3.737198 4.831670 27 C 13.031120 11.342159 10.983386 4.876941 3.509228 28 C 13.200975 11.689023 11.194550 5.074826 2.595166 29 C 12.165531 10.800685 10.209819 4.230160 3.509776 30 C 10.840124 9.427250 8.869326 2.846666 4.832415 31 C 14.558301 13.094835 12.565382 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146050 33 H 2.151142 3.228110 2.128609 7.335686 14.520043 34 H 5.849474 4.196177 4.458610 4.072979 11.134395 35 H 7.388265 6.890946 6.573352 5.481231 10.802702 36 H 6.017297 4.873331 4.030269 2.576589 9.736102 37 H 10.051693 8.035446 8.076281 3.350258 7.729684 38 H 11.845974 9.956110 9.789070 4.091130 5.632943 39 H 13.942458 12.180181 11.882164 5.839033 3.491987 40 H 12.478351 11.273561 10.588496 4.863001 3.493080 41 H 10.061601 8.801470 8.150134 2.481070 5.648277 42 H 3.934257 3.308036 2.069267 4.967152 12.172076 43 H 4.155989 2.792324 2.085213 5.150375 12.513611 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644960 4.113929 2.695955 1.577707 0.000000 16 C 5.021634 5.027156 3.890897 2.589624 1.476316 17 C 5.726012 5.711847 4.984422 3.826515 2.448320 18 C 6.289936 5.844789 5.306068 4.376215 2.812313 19 C 5.789548 4.943472 4.520923 3.906187 2.442494 20 C 4.864310 3.896238 3.188051 2.689844 1.467197 21 C 5.469971 4.785526 2.599134 1.467058 1.586588 22 C 6.606104 6.171740 3.887824 2.619373 2.679692 23 C 8.505251 8.404522 6.089239 4.792489 4.887786 24 C 8.791399 8.375736 6.051003 4.834616 4.712699 25 C 10.188739 9.646708 7.336818 6.189787 5.937489 26 C 11.279649 10.865041 8.500522 7.333141 7.178844 27 C 12.569212 12.057795 9.711622 8.584609 8.344275 28 C 12.872223 12.166019 9.907459 8.852448 8.462406 29 C 11.937529 11.099100 8.936321 7.939751 7.447067 30 C 10.574416 9.795817 7.607522 6.570265 6.118025 31 C 14.267233 13.502457 11.269576 10.247531 9.816344 32 H 1.080243 3.137455 4.463136 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061988 4.424995 34 H 5.110617 5.455601 4.160109 2.758247 2.217531 35 H 7.341244 6.891696 6.352958 5.386901 3.813213 36 H 5.941800 4.880693 2.756756 2.175212 2.211894 37 H 9.280219 9.329030 7.030968 5.733315 5.866132 38 H 11.216720 10.978589 8.584610 7.387056 7.378414 39 H 13.423548 12.993923 10.616236 9.476014 9.294179 40 H 12.358481 11.378640 9.331453 8.420122 7.825680 41 H 9.895268 8.989987 6.913695 5.949709 5.388312 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904381 3.175896 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639046 3.741729 4.075266 3.659970 2.644535 22 C 3.097969 4.146959 4.666197 4.600611 3.857442 23 C 4.748951 5.608737 6.341460 6.640806 6.123949 24 C 4.808846 5.543851 5.971851 6.149606 5.719496 25 C 6.040083 6.588603 6.824395 7.025582 6.758650 26 C 7.157936 7.707466 8.052508 8.349291 8.087565 27 C 8.343408 8.780391 8.990974 9.289890 9.131276 28 C 8.570262 8.887589 8.871220 9.091573 9.042215 29 C 7.671693 7.947083 7.781936 7.900341 7.883222 30 C 6.365293 6.746546 6.681902 6.777305 6.653754 31 C 9.925053 10.165306 10.063380 10.287601 10.313608 32 H 5.546294 6.172359 6.862307 6.520838 5.704336 33 H 5.512621 6.112459 6.000188 4.918127 3.920419 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394355 3.716517 2.709003 37 H 5.579946 6.385118 7.204788 7.609458 7.135624 38 H 7.262246 7.902800 8.427194 8.776945 8.434037 39 H 9.229276 9.676596 9.957982 10.307141 10.139901 40 H 8.128597 8.299068 7.946947 7.990184 8.070917 41 H 5.772350 6.112905 5.893360 5.864508 5.762525 42 H 4.309329 5.251267 5.279071 4.282274 2.975564 43 H 4.676046 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508332 1.400622 27 C 7.279691 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209048 4.270205 2.794401 29 C 6.493013 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137207 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295025 7.319071 9.048442 9.453519 10.878662 33 H 5.002718 6.455983 8.792342 8.602994 9.779297 34 H 2.953042 3.062194 4.298915 4.661936 5.985714 35 H 4.925154 5.327572 6.757413 6.302661 6.966207 36 H 1.085130 2.130343 4.480324 3.914337 4.953602 37 H 4.931788 3.482805 1.080099 2.211391 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758857 4.154235 6.485829 6.219354 7.373304 43 H 3.083155 4.120395 6.095779 6.160566 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227525 13.597625 12.712117 11.339846 33 H 11.050672 12.175309 12.169578 11.034305 9.786179 34 H 6.959042 8.217525 8.618619 7.865064 6.539979 35 H 8.147983 8.965658 8.753303 7.673294 6.706234 36 H 6.255371 7.325717 7.328346 6.259464 4.971767 37 H 2.922496 4.252458 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613640 9.736376 9.784399 8.718175 7.449992 43 H 8.519372 9.748363 10.033716 9.152550 7.834461 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458340 4.167037 0.000000 34 H 10.004929 5.503877 6.081090 0.000000 35 H 9.854989 7.875612 6.994360 4.191257 0.000000 36 H 8.646507 6.864666 4.863684 3.962579 5.180597 37 H 6.621876 9.745303 9.770698 5.004177 7.561218 38 H 4.582916 11.781665 11.257162 6.903987 8.592419 39 H 2.675719 14.045221 13.147582 9.022970 9.919991 40 H 2.676319 13.173731 11.220516 8.446039 7.760025 41 H 4.595836 10.704758 8.914408 6.102896 5.947902 42 H 11.093330 5.195740 2.573333 4.785472 6.273272 43 H 11.398812 4.810917 3.530604 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591568 2.279660 0.000000 39 H 8.314384 4.705797 2.453753 0.000000 40 H 6.591388 6.321148 4.956601 4.303256 0.000000 41 H 4.195550 4.776347 4.296313 4.955367 2.475281 42 H 2.491680 7.491128 8.824405 10.690396 8.998573 43 H 3.228088 6.971486 8.519745 10.598539 9.611458 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237136 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9206391830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864898174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000022 0.000027 -0.000017 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2831. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000000306 -0.000000124 2 9 -0.000000253 -0.000001655 0.000000078 3 9 -0.000001298 0.000001105 0.000000170 4 8 0.000000991 0.000000446 -0.000000273 5 1 0.000001124 0.000000762 -0.000000057 6 7 0.000000180 0.000001989 -0.000000251 7 7 0.000000815 0.000001488 0.000000050 8 7 0.000000362 0.000001618 -0.000000111 9 7 0.000000008 -0.000000067 0.000000084 10 7 -0.000000899 -0.000001916 0.000000214 11 6 0.000000654 0.000001760 -0.000000004 12 6 -0.000000515 0.000002083 0.000000004 13 6 0.000000245 0.000001618 -0.000000087 14 6 0.000000674 0.000001363 0.000000051 15 6 -0.000000426 -0.000000006 -0.000000053 16 6 0.000000038 -0.000000425 -0.000000003 17 6 -0.000000534 -0.000000916 -0.000000016 18 6 -0.000001368 -0.000000893 0.000000116 19 6 -0.000001327 -0.000000162 0.000000167 20 6 -0.000000965 0.000000508 0.000000044 21 6 -0.000000024 0.000000540 0.000000120 22 6 0.000000433 0.000000015 -0.000000096 23 6 0.000001192 -0.000000690 -0.000000107 24 6 0.000000541 -0.000000595 -0.000000039 25 6 0.000000210 -0.000000856 -0.000000051 26 6 0.000000614 -0.000001252 -0.000000035 27 6 0.000000358 -0.000001554 0.000000020 28 6 -0.000000338 -0.000001400 0.000000108 29 6 -0.000000856 -0.000001040 0.000000117 30 6 -0.000000519 -0.000000802 0.000000075 31 6 -0.000000789 -0.000001786 -0.000000079 32 1 0.000001006 0.000001455 -0.000000095 33 1 -0.000000743 0.000002338 0.000000028 34 1 0.000000582 -0.000000640 -0.000000041 35 1 -0.000001635 -0.000001334 0.000000193 36 1 -0.000000439 0.000000934 -0.000000022 37 1 0.000001701 -0.000001050 -0.000000171 38 1 0.000001233 -0.000001239 -0.000000081 39 1 0.000000737 -0.000001770 -0.000000063 40 1 -0.000001425 -0.000001047 0.000000148 41 1 -0.000000920 -0.000000539 0.000000121 42 1 -0.000000299 0.000001875 0.000000021 43 1 0.000000609 0.000002041 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000884 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 0.000000047 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities 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= 9.55D-12 DEPred=-3.53D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.03347369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77975 0.22025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 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D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000035 0.000004 NO Predicted change in Energy=-1.396008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728626 5.240389 7.314395 2 9 0 -1.080632 8.017088 3.886992 3 9 0 3.943616 9.708299 4.068832 4 8 0 3.113796 5.632459 4.849642 5 1 0 3.281600 5.418360 3.910212 6 7 0 5.204492 7.488162 0.927160 7 7 0 4.348021 6.049855 2.433583 8 7 0 4.956671 7.084289 3.061653 9 7 0 2.067639 7.504426 8.474066 10 7 0 -0.542203 9.411718 15.372992 11 6 0 4.520756 6.341022 1.156785 12 6 0 5.456257 7.929058 2.149072 13 6 0 4.961087 7.153289 4.512947 14 6 0 3.563058 6.915943 5.054270 15 6 0 2.450668 8.030461 4.956283 16 6 0 1.092900 7.559628 4.618217 17 6 0 0.153874 8.435537 4.211352 18 6 0 0.396606 9.854052 4.352585 19 6 0 1.686373 10.264971 4.332902 20 6 0 2.694076 9.394445 4.473620 21 6 0 3.120413 7.537264 6.307379 22 6 0 2.339113 6.871201 7.369670 23 6 0 1.068057 5.464919 8.880163 24 6 0 1.346604 6.719939 9.346405 25 6 0 0.942618 7.281765 10.650065 26 6 0 0.409622 6.470475 11.659751 27 6 0 0.024005 7.013116 12.874832 28 6 0 0.173781 8.386757 13.098853 29 6 0 0.711796 9.207164 12.101270 30 6 0 1.091801 8.653220 10.888916 31 6 0 -0.222092 8.953563 14.356559 32 1 0 4.140558 5.702640 0.372667 33 1 0 5.982641 8.833440 2.414482 34 1 0 0.856273 6.508227 4.715143 35 1 0 -0.442592 10.492122 4.624808 36 1 0 3.766599 8.309356 6.712134 37 1 0 0.510228 4.672843 9.357715 38 1 0 0.301957 5.402388 11.507411 39 1 0 -0.386375 6.377723 13.651197 40 1 0 0.828456 10.270496 12.276963 41 1 0 1.508807 9.282364 10.111846 42 1 0 5.361593 8.118919 4.807347 43 1 0 5.603856 6.362647 4.907864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229635 0.000000 3 F 5.949964 5.304368 0.000000 4 O 2.854369 4.919998 4.232108 0.000000 5 H 3.745913 5.077695 4.343616 0.978021 0.000000 6 N 7.611235 6.967291 4.048323 4.816691 4.108551 7 N 5.598106 5.954214 4.027628 2.744972 1.927815 8 N 5.648544 6.164440 2.987661 2.949729 2.510226 9 N 2.566248 5.587099 5.270905 4.211312 5.162764 10 N 9.354017 11.582879 12.165302 11.763928 12.726496 11 C 6.850076 6.452811 4.489060 4.014821 3.157241 12 C 6.914097 6.764542 3.023121 4.249067 3.759568 13 C 4.685734 6.135172 2.785779 2.416355 2.488763 14 C 3.358688 4.913137 2.985492 1.375151 1.905477 15 C 3.723780 3.689667 2.414871 2.490286 2.933902 16 C 3.612809 2.338418 3.611812 2.802063 3.142723 17 C 4.724160 1.343247 4.000297 4.126233 4.356226 18 C 5.642027 2.402799 3.561325 5.045001 5.309825 19 C 5.842731 3.592788 2.339821 4.874908 5.119868 20 C 5.124283 4.060747 1.350447 3.803958 4.058555 21 C 2.868238 4.872092 3.225236 2.398609 3.203459 22 C 1.742211 5.013657 4.638866 2.912929 3.868705 23 C 1.714175 6.005181 7.030222 4.523076 5.440804 24 C 2.542454 6.113858 6.597541 4.952419 5.915278 25 C 3.988950 7.097422 7.629330 6.409300 7.373515 26 C 4.704785 8.064034 8.977453 7.375121 8.331299 27 C 6.080029 9.110952 10.008646 8.709574 9.670552 28 C 6.765879 9.304224 9.874179 9.180377 10.144015 29 C 6.299477 8.491374 8.672707 8.434110 9.383621 30 C 4.982987 7.358741 7.467234 7.048850 7.997615 31 C 8.196648 10.546370 11.124751 10.608456 11.571503 32 H 7.363334 6.705816 5.453965 4.593743 3.651418 33 H 7.417264 7.261166 2.767648 4.940299 4.603868 34 H 3.020683 2.591157 4.493314 2.425174 2.778117 35 H 6.287190 2.660312 4.490245 6.026173 6.334296 36 H 3.732909 5.618051 2.995902 3.325779 4.055102 37 H 2.445763 6.606332 8.069464 5.293595 6.157238 38 H 4.432044 8.174289 9.334614 7.230855 8.160635 39 H 6.776564 9.925181 11.030108 9.501263 10.452809 40 H 7.123157 8.894609 8.797369 9.049821 9.978159 41 H 4.920530 6.859660 6.528992 6.602165 7.518882 42 H 5.269694 6.508432 2.254372 3.352143 3.524804 43 H 4.697687 6.961446 3.828023 2.595566 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618410 6.149572 0.000000 10 N 15.665460 14.235333 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188087 14.596296 13 C 3.609606 2.432523 1.452940 4.917906 12.382540 14 C 4.478256 2.869542 2.437420 3.778570 11.382358 15 C 4.910343 3.726494 3.280992 3.577460 10.925794 16 C 5.525776 4.200934 4.192560 3.977528 11.034898 17 C 6.098539 5.142257 5.120013 4.764472 11.225847 18 C 6.359775 5.811037 5.489288 5.029880 11.069164 19 C 5.629113 5.334696 4.735785 4.991514 11.295051 20 C 4.744838 4.252478 3.528429 4.468575 11.369701 21 C 5.769970 4.327320 3.756563 2.409138 9.955585 22 C 7.077921 5.392149 5.045396 1.301677 8.877465 23 C 9.189879 7.256632 7.183226 2.307307 7.767045 24 C 9.292855 7.566018 7.256958 1.377057 6.865349 25 C 10.617959 8.979139 8.586944 2.459720 5.389567 26 C 11.798939 10.040422 9.745753 3.737200 4.831671 27 C 13.031116 11.342163 10.983384 4.876942 3.509229 28 C 13.200971 11.689027 11.194544 5.074826 2.595166 29 C 12.165526 10.800689 10.209810 4.230158 3.509775 30 C 10.840119 9.427254 8.869318 2.846662 4.832414 31 C 14.558296 13.094839 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554303 16.146060 33 H 2.151143 3.228109 2.128609 7.335672 14.520020 34 H 5.849453 4.196179 4.458603 4.073000 11.134440 35 H 7.388229 6.890948 6.573341 5.481275 10.802808 36 H 6.017294 4.873335 4.030270 2.576583 9.736089 37 H 10.051686 8.035447 8.076281 3.350257 7.729690 38 H 11.845971 9.956114 9.789075 4.091135 5.632943 39 H 13.942453 12.180183 11.882164 5.839035 3.491988 40 H 12.478345 11.273565 10.588484 4.862997 3.493079 41 H 10.061596 8.801475 8.150124 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967149 12.172058 43 H 4.155993 2.792315 2.085212 5.150368 12.513584 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054394 3.612586 1.517844 0.000000 15 C 4.644960 4.113913 2.695956 1.577708 0.000000 16 C 5.021624 5.027131 3.890895 2.589624 1.476315 17 C 5.725996 5.711811 4.984417 3.826514 2.448320 18 C 6.289923 5.844753 5.306065 4.376215 2.812313 19 C 5.789544 4.943443 4.520922 3.906188 2.442496 20 C 4.864314 3.896220 3.188051 2.689843 1.467196 21 C 5.469970 4.785519 2.599135 1.467057 1.586588 22 C 6.606102 6.171733 3.887825 2.619374 2.679695 23 C 8.505249 8.404515 6.089241 4.792490 4.887786 24 C 8.791399 8.375728 6.051000 4.834616 4.712706 25 C 10.188740 9.646699 7.336812 6.189786 5.937501 26 C 11.279648 10.865036 8.500522 7.333142 7.178851 27 C 12.569212 12.057787 9.711619 8.584610 8.344286 28 C 12.872226 12.166008 9.907448 8.852446 8.462423 29 C 11.937533 11.099086 8.936304 7.939748 7.447090 30 C 10.574420 9.795803 7.607506 6.570261 6.118046 31 C 14.267235 13.502444 11.269562 10.247528 9.816362 32 H 1.080243 3.137454 4.463135 4.870628 5.411471 33 H 3.151358 1.079550 2.875767 4.061977 4.424970 34 H 5.110607 5.455579 4.160107 2.758247 2.217531 35 H 7.341228 6.891660 6.352957 5.386903 3.813214 36 H 5.941801 4.880688 2.756759 2.175211 2.211893 37 H 9.280215 9.329023 7.030969 5.733315 5.866132 38 H 11.216718 10.978588 8.584619 7.387061 7.378415 39 H 13.423547 12.993917 10.616237 9.476015 9.294186 40 H 12.358487 11.378622 9.331429 8.420117 7.825707 41 H 9.895274 8.989971 6.913673 5.949703 5.388339 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904378 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741734 4.075273 3.659975 2.644533 22 C 3.097978 4.146973 4.666211 4.600620 3.857442 23 C 4.748959 5.608752 6.341474 6.640813 6.123948 24 C 4.808867 5.543884 5.971884 6.149627 5.719502 25 C 6.040114 6.588651 6.824444 7.025613 6.758660 26 C 7.157955 7.707497 8.052541 8.349312 8.087571 27 C 8.343434 8.780434 8.991020 9.289919 9.131285 28 C 8.570303 8.887657 8.871291 9.091618 9.042232 29 C 7.671746 7.947168 7.782025 7.900398 7.883245 30 C 6.365344 6.746625 6.681984 6.777358 6.653775 31 C 9.925097 10.165379 10.063457 10.287650 10.313627 32 H 5.546289 6.172348 6.862299 6.520840 5.704346 33 H 5.512587 6.112413 6.000140 4.918083 3.920387 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394361 3.716520 2.708998 37 H 5.579952 6.385131 7.204800 7.609465 7.135622 38 H 7.262250 7.902810 8.427206 8.776953 8.434037 39 H 9.229295 9.676629 9.958017 10.307163 10.139907 40 H 8.128660 8.299169 7.947055 7.990254 8.070945 41 H 5.772413 6.113002 5.893463 5.864576 5.762553 42 H 4.309329 5.251266 5.279071 4.282275 2.975565 43 H 4.676044 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400068 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295026 7.319070 9.048440 9.453521 10.878666 33 H 5.002706 6.455971 8.792332 8.602981 9.779282 34 H 2.953044 3.062202 4.298923 4.661957 5.985743 35 H 4.925163 5.327590 6.757432 6.302703 6.966270 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737381 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157826 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035367 2.679222 2.147706 42 H 2.758860 4.154237 6.485831 6.219352 7.373298 43 H 3.083157 4.120396 6.095781 6.160560 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597633 12.712129 11.339856 33 H 11.050662 12.175296 12.169559 11.034280 9.786155 34 H 6.959059 8.217549 8.618658 7.865113 6.540026 35 H 8.148027 8.965718 8.753395 7.673409 6.706338 36 H 6.255372 7.325714 7.328335 6.259445 4.971749 37 H 2.922494 4.252458 5.282278 5.303564 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736373 9.784385 8.718153 7.449972 43 H 8.519370 9.748355 10.033695 9.152520 7.834433 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.004972 5.503871 6.081061 0.000000 35 H 9.855089 7.875602 6.994310 4.191257 0.000000 36 H 8.646495 6.864668 4.863674 3.962580 5.180606 37 H 6.621880 9.745300 9.770688 5.004184 7.561235 38 H 4.582916 11.781662 11.257160 6.903989 8.592438 39 H 2.675719 14.045221 13.147574 9.022986 9.920038 40 H 2.676319 13.173746 11.220485 8.446098 7.760165 41 H 4.595836 10.704773 8.914378 6.102954 5.948031 42 H 11.093314 5.195741 2.573333 4.785472 6.273274 43 H 11.398787 4.810911 3.530616 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591577 2.279651 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591363 6.321155 4.956601 4.303256 0.000000 41 H 4.195522 4.776354 4.296313 4.955367 2.475280 42 H 2.491684 7.491130 8.824417 10.690397 8.998543 43 H 3.228093 6.971489 8.519757 10.598537 9.611418 41 42 43 41 H 0.000000 42 H 6.658474 0.000000 43 H 7.237099 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198797116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857303638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001473 -0.000000160 -0.000000046 2 9 -0.000000258 -0.000001615 0.000000046 3 9 -0.000001160 0.000001186 0.000000041 4 8 0.000001037 0.000000726 0.000000098 5 1 0.000001196 0.000000764 -0.000000230 6 7 -0.000000237 0.000001976 0.000000178 7 7 0.000000751 0.000001536 -0.000000217 8 7 0.000000238 0.000001795 0.000000106 9 7 0.000000109 -0.000000174 -0.000000075 10 7 -0.000001019 -0.000001981 0.000000071 11 6 0.000000817 0.000001509 -0.000000320 12 6 -0.000000025 0.000002101 -0.000000090 13 6 0.000000241 0.000001689 0.000000023 14 6 0.000000316 0.000000875 0.000000005 15 6 -0.000000308 0.000000244 -0.000000000 16 6 0.000000014 -0.000000540 -0.000000053 17 6 -0.000000448 -0.000000973 0.000000094 18 6 -0.000001183 -0.000000835 0.000000143 19 6 -0.000001628 -0.000000149 0.000000231 20 6 -0.000001078 0.000000361 0.000000038 21 6 -0.000000016 0.000000612 -0.000000107 22 6 0.000000398 0.000000092 -0.000000087 23 6 0.000001066 -0.000000732 -0.000000058 24 6 0.000000525 -0.000000654 -0.000000039 25 6 0.000000224 -0.000000953 0.000000023 26 6 0.000000626 -0.000001203 0.000000025 27 6 0.000000400 -0.000001541 -0.000000116 28 6 -0.000000475 -0.000001384 0.000000119 29 6 -0.000000862 -0.000001167 0.000000047 30 6 -0.000000544 -0.000000672 0.000000129 31 6 -0.000000532 -0.000001699 0.000000078 32 1 0.000000968 0.000001443 -0.000000120 33 1 -0.000000716 0.000002355 0.000000027 34 1 0.000000583 -0.000000610 -0.000000035 35 1 -0.000001663 -0.000001335 0.000000153 36 1 -0.000000405 0.000000880 0.000000055 37 1 0.000001615 -0.000001058 -0.000000118 38 1 0.000001266 -0.000001304 -0.000000109 39 1 0.000000740 -0.000001786 -0.000000031 40 1 -0.000001473 -0.000001004 0.000000143 41 1 -0.000000931 -0.000000534 0.000000092 42 1 -0.000000296 0.000001897 0.000000004 43 1 0.000000656 0.000002024 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000884 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 0.000000048 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities 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= -3.87D-11 DEPred=-1.40D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.57097580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978646D-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 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A25 2.11333 -0.00000 0.00000 -0.00000 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3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.050794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728637 5.240386 7.314397 2 9 0 -1.080640 8.017103 3.887024 3 9 0 3.943611 9.708293 4.068806 4 8 0 3.113793 5.632458 4.849640 5 1 0 3.281591 5.418361 3.910208 6 7 0 5.204507 7.488155 0.927157 7 7 0 4.348007 6.049862 2.433576 8 7 0 4.956671 7.084286 3.061649 9 7 0 2.067641 7.504425 8.474063 10 7 0 -0.542224 9.411720 15.372981 11 6 0 4.520752 6.341026 1.156778 12 6 0 5.456276 7.929046 2.149070 13 6 0 4.961086 7.153284 4.512943 14 6 0 3.563057 6.915941 5.054266 15 6 0 2.450671 8.030460 4.956282 16 6 0 1.092898 7.559632 4.618225 17 6 0 0.153870 8.435545 4.211376 18 6 0 0.396607 9.854059 4.352616 19 6 0 1.686375 10.264972 4.332919 20 6 0 2.694078 9.394445 4.473618 21 6 0 3.120417 7.537263 6.307377 22 6 0 2.339118 6.871200 7.369668 23 6 0 1.068065 5.464916 8.880164 24 6 0 1.346608 6.719938 9.346404 25 6 0 0.942619 7.281766 10.650062 26 6 0 0.409636 6.470473 11.659753 27 6 0 0.024015 7.013115 12.874832 28 6 0 0.173773 8.386759 13.098846 29 6 0 0.711775 9.207168 12.101257 30 6 0 1.091784 8.653223 10.888906 31 6 0 -0.222104 8.953566 14.356550 32 1 0 4.140546 5.702650 0.372658 33 1 0 5.982675 8.833419 2.414481 34 1 0 0.856270 6.508229 4.715145 35 1 0 -0.442585 10.492130 4.624853 36 1 0 3.766606 8.309352 6.712132 37 1 0 0.510236 4.672841 9.357717 38 1 0 0.301985 5.402383 11.507419 39 1 0 -0.386355 6.377721 13.651202 40 1 0 0.828421 10.270503 12.276945 41 1 0 1.508781 9.282369 10.111832 42 1 0 5.361594 8.118915 4.807343 43 1 0 5.603855 6.362642 4.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229635 0.000000 3 F 5.949972 5.304363 0.000000 4 O 2.854366 4.920003 4.232107 0.000000 5 H 3.745911 5.077702 4.343609 0.978022 0.000000 6 N 7.611240 6.967329 4.048312 4.816697 4.108558 7 N 5.598104 5.954221 4.027608 2.744973 1.927817 8 N 5.648543 6.164456 2.987653 2.949731 2.510229 9 N 2.566247 5.587078 5.270919 4.211311 5.162763 10 N 9.354016 11.582835 12.165321 11.763927 12.726494 11 C 6.850079 6.452834 4.489041 4.014826 3.157246 12 C 6.914101 6.764578 3.023122 4.249074 3.759575 13 C 4.685729 6.135178 2.785782 2.416355 2.488765 14 C 3.358686 4.913139 2.985496 1.375151 1.905476 15 C 3.723782 3.689667 2.414872 2.490285 2.933899 16 C 3.612812 2.338419 3.611810 2.802065 3.142722 17 C 4.724159 1.343247 4.000294 4.126236 4.356230 18 C 5.642024 2.402799 3.561324 5.045002 5.309828 19 C 5.842728 3.592786 2.339821 4.874907 5.119867 20 C 5.124286 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872088 3.225247 2.398609 3.203458 22 C 1.742210 5.013646 4.638878 2.912928 3.868703 23 C 1.714175 6.005168 7.030233 4.523074 5.440803 24 C 2.542454 6.113836 6.597555 4.952418 5.915276 25 C 3.988949 7.097392 7.629346 6.409299 7.373513 26 C 4.704784 8.064012 8.977468 7.375119 8.331297 27 C 6.080028 9.110925 10.008662 8.709573 9.670550 28 C 6.765878 9.304185 9.874196 9.180375 10.144012 29 C 6.299476 8.491327 8.672725 8.434110 9.383619 30 C 4.982986 7.358697 7.467252 7.048849 7.997613 31 C 8.196647 10.546328 11.124769 10.608455 11.571501 32 H 7.363337 6.705836 5.453941 4.593747 3.651422 33 H 7.417270 7.261210 2.767666 4.940307 4.603876 34 H 3.020690 2.591159 4.493310 2.425175 2.778114 35 H 6.287183 2.660313 4.490246 6.026174 6.334298 36 H 3.732907 5.618046 2.995921 3.325779 4.055102 37 H 2.445764 6.606319 8.069475 5.293593 6.157237 38 H 4.432043 8.174278 9.334627 7.230852 8.160632 39 H 6.776564 9.925159 11.030124 9.501261 10.452807 40 H 7.123156 8.894555 8.797388 9.049821 9.978157 41 H 4.920529 6.859609 6.529010 6.602165 7.518880 42 H 5.269689 6.508435 2.254381 3.352144 3.524806 43 H 4.697679 6.961452 3.828028 2.595567 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618407 6.149572 0.000000 10 N 15.665466 14.235331 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400107 12 C 1.323194 2.200122 1.340159 7.188094 14.596306 13 C 3.609605 2.432524 1.452940 4.917906 12.382543 14 C 4.478261 2.869539 2.437421 3.778571 11.382360 15 C 4.910352 3.726486 3.280993 3.577458 10.925791 16 C 5.525796 4.200931 4.192567 3.977520 11.034882 17 C 6.098572 5.142260 5.120026 4.764452 11.225814 18 C 6.359809 5.811040 5.489301 5.029857 11.069124 19 C 5.629138 5.334692 4.735793 4.991499 11.295027 20 C 4.744848 4.252468 3.528430 4.468574 11.369699 21 C 5.769975 4.327317 3.756563 2.409138 9.955586 22 C 7.077926 5.392146 5.045396 1.301677 8.877465 23 C 9.189884 7.256630 7.183226 2.307308 7.767043 24 C 9.292861 7.566015 7.256959 1.377057 6.865348 25 C 10.617964 8.979136 8.586945 2.459720 5.389567 26 C 11.798944 10.040419 9.745752 3.737199 4.831670 27 C 13.031121 11.342160 10.983384 4.876942 3.509228 28 C 13.200977 11.689024 11.194546 5.074826 2.595166 29 C 12.165532 10.800686 10.209814 4.230159 3.509776 30 C 10.840125 9.427251 8.869321 2.846664 4.832414 31 C 14.558302 13.094836 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146059 33 H 2.151142 3.228110 2.128609 7.335683 14.520036 34 H 5.849468 4.196175 4.458607 4.072995 11.134429 35 H 7.388266 6.890951 6.573354 5.481244 10.802752 36 H 6.017297 4.873332 4.030269 2.576585 9.736094 37 H 10.051692 8.035446 8.076281 3.350258 7.729687 38 H 11.845974 9.956111 9.789072 4.091133 5.632943 39 H 13.942458 12.180181 11.882163 5.839035 3.491987 40 H 12.478353 11.273562 10.588490 4.862999 3.493080 41 H 10.061603 8.801472 8.150129 2.481067 5.648277 42 H 3.934257 3.308037 2.069267 4.967148 12.172062 43 H 4.155990 2.792323 2.085213 5.150367 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612593 1.517844 0.000000 15 C 4.644960 4.113927 2.695955 1.577706 0.000000 16 C 5.021633 5.027152 3.890897 2.589624 1.476316 17 C 5.726014 5.711844 4.984422 3.826515 2.448320 18 C 6.289941 5.844788 5.306068 4.376215 2.812313 19 C 5.789553 4.943471 4.520923 3.906186 2.442494 20 C 4.864312 3.896236 3.188051 2.689843 1.467197 21 C 5.469972 4.785525 2.599134 1.467058 1.586588 22 C 6.606104 6.171739 3.887824 2.619373 2.679694 23 C 8.505252 8.404521 6.089239 4.792489 4.887787 24 C 8.791401 8.375735 6.050999 4.834616 4.712705 25 C 10.188742 9.646706 7.336813 6.189786 5.937499 26 C 11.279650 10.865041 8.500519 7.333141 7.178851 27 C 12.569214 12.057793 9.711618 8.584609 8.344285 28 C 12.872227 12.166016 9.907450 8.852447 8.462420 29 C 11.937533 11.099096 8.936308 7.939749 7.447085 30 C 10.574421 9.795813 7.607511 6.570263 6.118041 31 C 14.267236 13.502453 11.269565 10.247529 9.816359 32 H 1.080243 3.137455 4.463136 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061987 4.424991 34 H 5.110612 5.455595 4.160108 2.758247 2.217531 35 H 7.341248 6.891696 6.352958 5.386900 3.813213 36 H 5.941801 4.880693 2.756757 2.175212 2.211894 37 H 9.280219 9.329029 7.030968 5.733315 5.866133 38 H 11.216720 10.978590 8.584613 7.387058 7.378416 39 H 13.423549 12.993922 10.616234 9.476014 9.294186 40 H 12.358487 11.378635 9.331437 8.420119 7.825701 41 H 9.895274 8.989983 6.913680 5.949706 5.388332 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741729 4.075264 3.659968 2.644534 22 C 3.097974 4.146962 4.666198 4.600610 3.857443 23 C 4.748955 5.608741 6.341461 6.640804 6.123950 24 C 4.808859 5.543865 5.971861 6.149613 5.719502 25 C 6.040104 6.588627 6.824415 7.025595 6.758659 26 C 7.157949 7.707480 8.052519 8.349298 8.087571 27 C 8.343426 8.780413 8.990993 9.289903 9.131285 28 C 8.570290 8.887626 8.871255 9.091596 9.042230 29 C 7.671728 7.947131 7.781982 7.900372 7.883240 30 C 6.365326 6.746590 6.681943 6.777332 6.653771 31 C 9.925083 10.165347 10.063419 10.287627 10.313624 32 H 5.546294 6.172362 6.862313 6.520844 5.704340 33 H 5.512616 6.112454 6.000185 4.918124 3.920416 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394352 3.716513 2.709001 37 H 5.579950 6.385121 7.204788 7.609457 7.135624 38 H 7.262249 7.902800 8.427192 8.776944 8.434039 39 H 9.229289 9.676611 9.957995 10.307149 10.139908 40 H 8.128639 8.299127 7.947005 7.990223 8.070939 41 H 5.772391 6.112960 5.893414 5.864544 5.762547 42 H 4.309330 5.251268 5.279071 4.282274 2.975565 43 H 4.676045 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137207 3.768409 2.486330 1.400069 31 C 8.829924 7.727394 6.620122 5.705394 4.229604 32 H 6.295026 7.319071 9.048443 9.453522 10.878666 33 H 5.002717 6.455981 8.792341 8.602992 9.779293 34 H 2.953045 3.062202 4.298924 4.661953 5.985737 35 H 4.925151 5.327571 6.757412 6.302673 6.966230 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288219 4.840280 2.737381 2.738096 2.162764 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758857 4.154234 6.485829 6.219351 7.373298 43 H 3.083155 4.120393 6.095777 6.160559 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227528 13.597631 12.712126 11.339854 33 H 11.050670 12.175306 12.169572 11.034297 9.786171 34 H 6.959058 8.217545 8.618649 7.865100 6.540014 35 H 8.147994 8.965680 8.753344 7.673350 6.706282 36 H 6.255371 7.325714 7.328339 6.259452 4.971756 37 H 2.922494 4.252458 5.282276 5.303561 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613638 9.736371 9.784388 8.718159 7.449977 43 H 8.519366 9.748352 10.033697 9.152527 7.834440 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458333 4.167037 0.000000 34 H 10.004962 5.503873 6.081084 0.000000 35 H 9.855036 7.875618 6.994357 4.191257 0.000000 36 H 8.646499 6.864667 4.863683 3.962582 5.180593 37 H 6.621878 9.745303 9.770697 5.004185 7.561216 38 H 4.582916 11.781664 11.257164 6.903992 8.592416 39 H 2.675719 14.045223 13.147581 9.022985 9.920005 40 H 2.676319 13.173743 11.220505 8.446082 7.760096 41 H 4.595836 10.704769 8.914398 6.102938 5.947965 42 H 11.093317 5.195741 2.573333 4.785473 6.273272 43 H 11.398791 4.810917 3.530606 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591573 2.279653 0.000000 39 H 8.314383 4.705795 2.453753 0.000000 40 H 6.591372 6.321152 4.956601 4.303256 0.000000 41 H 4.195533 4.776351 4.296313 4.955367 2.475281 42 H 2.491681 7.491128 8.824409 10.690394 8.998552 43 H 3.228089 6.971485 8.519747 10.598532 9.611429 41 42 43 41 H 0.000000 42 H 6.658483 0.000000 43 H 7.237110 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200575403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859081883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1749 1298. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001163 -0.000000352 -0.000000180 2 9 -0.000000331 -0.000001699 0.000000041 3 9 -0.000001300 0.000001140 0.000000235 4 8 0.000001038 0.000000393 -0.000000331 5 1 0.000001138 0.000000772 -0.000000038 6 7 0.000000158 0.000002093 -0.000000405 7 7 0.000000984 0.000001409 0.000000114 8 7 0.000000218 0.000001628 -0.000000194 9 7 0.000000010 -0.000000098 0.000000100 10 7 -0.000000819 -0.000001950 0.000000112 11 6 0.000000584 0.000001765 0.000000154 12 6 -0.000000486 0.000002000 0.000000129 13 6 0.000000292 0.000001632 -0.000000163 14 6 0.000000660 0.000001276 -0.000000032 15 6 -0.000000489 0.000000043 0.000000013 16 6 0.000000074 -0.000000381 0.000000071 17 6 -0.000000426 -0.000000945 0.000000037 18 6 -0.000001528 -0.000001002 0.000000096 19 6 -0.000001287 0.000000068 0.000000068 20 6 -0.000000847 0.000000351 0.000000096 21 6 -0.000000061 0.000000535 0.000000084 22 6 0.000000457 0.000000043 0.000000024 23 6 0.000001276 -0.000000712 -0.000000125 24 6 0.000000550 -0.000000501 -0.000000077 25 6 0.000000185 -0.000000829 -0.000000009 26 6 0.000000664 -0.000001252 -0.000000133 27 6 0.000000315 -0.000001673 0.000000018 28 6 -0.000000277 -0.000001494 -0.000000069 29 6 -0.000000762 -0.000000913 0.000000029 30 6 -0.000000527 -0.000000920 0.000000008 31 6 -0.000000986 -0.000001621 0.000000343 32 1 0.000001032 0.000001456 -0.000000099 33 1 -0.000000776 0.000002385 0.000000023 34 1 0.000000585 -0.000000581 -0.000000023 35 1 -0.000001629 -0.000001319 0.000000165 36 1 -0.000000433 0.000000943 -0.000000033 37 1 0.000001684 -0.000001044 -0.000000177 38 1 0.000001216 -0.000001223 -0.000000084 39 1 0.000000705 -0.000001766 -0.000000040 40 1 -0.000001416 -0.000001034 0.000000176 41 1 -0.000000907 -0.000000537 0.000000129 42 1 -0.000000332 0.000001875 0.000000015 43 1 0.000000629 0.000002039 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000887 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 0.000000085 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 4.41D-11 DEPred=-7.05D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.35052169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20560 0.79440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000017 0.000004 NO Predicted change in Energy=-3.093013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728624 5.240392 7.314394 2 9 0 -1.080637 8.017084 3.886996 3 9 0 3.943607 9.708298 4.068817 4 8 0 3.113797 5.632459 4.849644 5 1 0 3.281600 5.418360 3.910213 6 7 0 5.204504 7.488159 0.927162 7 7 0 4.348019 6.049860 2.433583 8 7 0 4.956673 7.084290 3.061655 9 7 0 2.067637 7.504427 8.474065 10 7 0 -0.542200 9.411716 15.372994 11 6 0 4.520761 6.341023 1.156785 12 6 0 5.456268 7.929055 2.149074 13 6 0 4.961086 7.153291 4.512948 14 6 0 3.563057 6.915944 5.054269 15 6 0 2.450666 8.030459 4.956279 16 6 0 1.092898 7.559625 4.618215 17 6 0 0.153869 8.435533 4.211355 18 6 0 0.396600 9.854048 4.352591 19 6 0 1.686366 10.264968 4.332903 20 6 0 2.694071 9.394444 4.473615 21 6 0 3.120410 7.537267 6.307377 22 6 0 2.339111 6.871204 7.369668 23 6 0 1.068055 5.464921 8.880162 24 6 0 1.346603 6.719940 9.346404 25 6 0 0.942618 7.281766 10.650065 26 6 0 0.409617 6.470477 11.659748 27 6 0 0.024002 7.013117 12.874830 28 6 0 0.173784 8.386756 13.098854 29 6 0 0.711804 9.207163 12.101273 30 6 0 1.091807 8.653219 10.888918 31 6 0 -0.222087 8.953562 14.356561 32 1 0 4.140561 5.702642 0.372666 33 1 0 5.982657 8.833434 2.414484 34 1 0 0.856272 6.508222 4.715138 35 1 0 -0.442598 10.492117 4.624817 36 1 0 3.766594 8.309360 6.712132 37 1 0 0.510225 4.672845 9.357713 38 1 0 0.301946 5.402390 11.507406 39 1 0 -0.386383 6.377725 13.651194 40 1 0 0.828469 10.270494 12.276968 41 1 0 1.508818 9.282363 10.111851 42 1 0 5.361590 8.118923 4.807348 43 1 0 5.603856 6.362651 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949967 5.304365 0.000000 4 O 2.854367 4.920000 4.232108 0.000000 5 H 3.745911 5.077698 4.343613 0.978021 0.000000 6 N 7.611237 6.967307 4.048317 4.816694 4.108555 7 N 5.598105 5.954216 4.027618 2.744973 1.927817 8 N 5.648544 6.164447 2.987657 2.949730 2.510228 9 N 2.566247 5.587097 5.270912 4.211311 5.162763 10 N 9.354016 11.582878 12.165313 11.763927 12.726495 11 C 6.850077 6.452820 4.489051 4.014824 3.157244 12 C 6.914099 6.764558 3.023121 4.249071 3.759572 13 C 4.685733 6.135175 2.785781 2.416355 2.488765 14 C 3.358688 4.913138 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490285 2.933900 16 C 3.612807 2.338419 3.611811 2.802064 3.142721 17 C 4.724155 1.343247 4.000295 4.126234 4.356227 18 C 5.642021 2.402799 3.561325 5.045001 5.309826 19 C 5.842726 3.592787 2.339821 4.874907 5.119868 20 C 5.124282 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872090 3.225241 2.398609 3.203458 22 C 1.742210 5.013654 4.638872 2.912928 3.868703 23 C 1.714175 6.005175 7.030227 4.523075 5.440803 24 C 2.542454 6.113854 6.597548 4.952418 5.915277 25 C 3.988949 7.097419 7.629339 6.409299 7.373514 26 C 4.704784 8.064027 8.977461 7.375119 8.331298 27 C 6.080028 9.110946 10.008655 8.709573 9.670550 28 C 6.765879 9.304223 9.874189 9.180375 10.144013 29 C 6.299477 8.491377 8.672718 8.434109 9.383621 30 C 4.982987 7.358743 7.467244 7.048849 7.997614 31 C 8.196647 10.546369 11.124761 10.608455 11.571502 32 H 7.363334 6.705823 5.453953 4.593746 3.651420 33 H 7.417268 7.261186 2.767657 4.940303 4.603873 34 H 3.020683 2.591158 4.493312 2.425175 2.778114 35 H 6.287181 2.660312 4.490245 6.026173 6.334297 36 H 3.732909 5.618048 2.995910 3.325779 4.055102 37 H 2.445764 6.606325 8.069469 5.293594 6.157237 38 H 4.432043 8.174278 9.334621 7.230853 8.160633 39 H 6.776564 9.925173 11.030117 9.501261 10.452807 40 H 7.123157 8.894615 8.797380 9.049820 9.978158 41 H 4.920530 6.859666 6.529003 6.602164 7.518882 42 H 5.269693 6.508434 2.254377 3.352144 3.524805 43 H 4.697686 6.961449 3.828026 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618408 6.149571 0.000000 10 N 15.665463 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188090 14.596300 13 C 3.609606 2.432523 1.452940 4.917905 12.382537 14 C 4.478258 2.869541 2.437421 3.778570 11.382358 15 C 4.910346 3.726489 3.280992 3.577463 10.925798 16 C 5.525783 4.200931 4.192563 3.977530 11.034902 17 C 6.098553 5.142256 5.120019 4.764469 11.225847 18 C 6.359790 5.811038 5.489294 5.029874 11.069159 19 C 5.629124 5.334694 4.735789 4.991510 11.295049 20 C 4.744842 4.252472 3.528429 4.468577 11.369706 21 C 5.769972 4.327318 3.756563 2.409138 9.955585 22 C 7.077923 5.392147 5.045396 1.301677 8.877465 23 C 9.189881 7.256631 7.183226 2.307307 7.767044 24 C 9.292858 7.566016 7.256958 1.377057 6.865349 25 C 10.617961 8.979138 8.586943 2.459720 5.389567 26 C 11.798942 10.040421 9.745753 3.737200 4.831670 27 C 13.031118 11.342161 10.983384 4.876942 3.509229 28 C 13.200974 11.689026 11.194544 5.074826 2.595166 29 C 12.165529 10.800687 10.209809 4.230157 3.509776 30 C 10.840121 9.427252 8.869317 2.846662 4.832414 31 C 14.558299 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146061 33 H 2.151142 3.228110 2.128609 7.335677 14.520025 34 H 5.849458 4.196175 4.458604 4.073004 11.134446 35 H 7.388246 6.890948 6.573347 5.481266 10.802800 36 H 6.017295 4.873334 4.030270 2.576582 9.736088 37 H 10.051688 8.035447 8.076281 3.350257 7.729689 38 H 11.845973 9.956113 9.789075 4.091135 5.632943 39 H 13.942456 12.180182 11.882164 5.839036 3.491988 40 H 12.478348 11.273563 10.588483 4.862997 3.493080 41 H 10.061599 8.801473 8.150122 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172055 43 H 4.155992 2.792319 2.085212 5.150365 12.513579 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644958 4.113919 2.695956 1.577707 0.000000 16 C 5.021626 5.027140 3.890896 2.589624 1.476315 17 C 5.726002 5.711826 4.984419 3.826514 2.448320 18 C 6.289930 5.844769 5.306066 4.376215 2.812313 19 C 5.789548 4.943457 4.520923 3.906187 2.442495 20 C 4.864312 3.896227 3.188051 2.689843 1.467196 21 C 5.469971 4.785522 2.599135 1.467057 1.586588 22 C 6.606103 6.171736 3.887824 2.619373 2.679695 23 C 8.505250 8.404518 6.089240 4.792490 4.887787 24 C 8.791400 8.375731 6.050999 4.834616 4.712708 25 C 10.188741 9.646702 7.336811 6.189786 5.937503 26 C 11.279649 10.865039 8.500521 7.333142 7.178853 27 C 12.569213 12.057790 9.711618 8.584610 8.344288 28 C 12.872227 12.166010 9.907445 8.852446 8.462427 29 C 11.937534 11.099089 8.936300 7.939747 7.447094 30 C 10.574421 9.795806 7.607503 6.570261 6.118050 31 C 14.267237 13.502447 11.269560 10.247528 9.816366 32 H 1.080243 3.137455 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061982 4.424980 34 H 5.110607 5.455585 4.160107 2.758247 2.217531 35 H 7.341236 6.891677 6.352958 5.386901 3.813214 36 H 5.941801 4.880690 2.756759 2.175212 2.211894 37 H 9.280217 9.329026 7.030969 5.733315 5.866132 38 H 11.216719 10.978591 8.584619 7.387061 7.378416 39 H 13.423548 12.993920 10.616236 9.476015 9.294188 40 H 12.358488 11.378625 9.331425 8.420116 7.825712 41 H 9.895275 8.989973 6.913669 5.949703 5.388345 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741732 4.075268 3.659971 2.644533 22 C 3.097978 4.146969 4.666205 4.600615 3.857443 23 C 4.748958 5.608746 6.341466 6.640808 6.123948 24 C 4.808868 5.543880 5.971877 6.149622 5.719503 25 C 6.040116 6.588649 6.824438 7.025609 6.758663 26 C 7.157954 7.707491 8.052532 8.349306 8.087572 27 C 8.343435 8.780429 8.991011 9.289914 9.131287 28 C 8.570307 8.887655 8.871286 9.091615 9.042236 29 C 7.671752 7.947170 7.782023 7.900398 7.883250 30 C 6.365350 6.746627 6.681982 6.777357 6.653780 31 C 9.925101 10.165378 10.063452 10.287648 10.313631 32 H 5.546289 6.172352 6.862304 6.520841 5.704341 33 H 5.512600 6.112432 6.000162 4.918103 3.920401 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394356 3.716515 2.708999 37 H 5.579951 6.385125 7.204792 7.609459 7.135622 38 H 7.262247 7.902800 8.427195 8.776946 8.434037 39 H 9.229294 9.676622 9.958007 10.307157 10.139909 40 H 8.128668 8.299174 7.947056 7.990256 8.070952 41 H 5.772422 6.113007 5.893465 5.864577 5.762559 42 H 4.309330 5.251267 5.279071 4.282275 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522039 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319070 9.048441 9.453522 10.878667 33 H 5.002711 6.455976 8.792336 8.602986 9.779286 34 H 2.953046 3.062205 4.298925 4.661961 5.985748 35 H 4.925157 5.327581 6.757420 6.302693 6.966260 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288222 4.840282 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758859 4.154235 6.485830 6.219350 7.373295 43 H 3.083156 4.120394 6.095780 6.160558 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597633 12.712130 11.339857 33 H 11.050667 12.175301 12.169563 11.034285 9.786160 34 H 6.959062 8.217553 8.618664 7.865122 6.540035 35 H 8.148013 8.965705 8.753386 7.673404 6.706333 36 H 6.255373 7.325714 7.328334 6.259443 4.971747 37 H 2.922493 4.252458 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784383 8.718149 7.449968 43 H 8.519368 9.748352 10.033690 9.152514 7.834428 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458324 4.167036 0.000000 34 H 10.004978 5.503869 6.081071 0.000000 35 H 9.855081 7.875608 6.994333 4.191257 0.000000 36 H 8.646494 6.864667 4.863678 3.962582 5.180599 37 H 6.621880 9.745301 9.770693 5.004185 7.561224 38 H 4.582916 11.781662 11.257165 6.903988 8.592421 39 H 2.675719 14.045222 13.147578 9.022988 9.920023 40 H 2.676319 13.173748 11.220490 8.446108 7.760164 41 H 4.595836 10.704774 8.914383 6.102965 5.948030 42 H 11.093311 5.195741 2.573333 4.785473 6.273274 43 H 11.398782 4.810914 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279648 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591360 6.321156 4.956601 4.303256 0.000000 41 H 4.195518 4.776355 4.296313 4.955367 2.475280 42 H 2.491683 7.491130 8.824417 10.690397 8.998538 43 H 3.228092 6.971488 8.519757 10.598535 9.611410 41 42 43 41 H 0.000000 42 H 6.658468 0.000000 43 H 7.237092 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198276066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856782600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2512 1378. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000000286 -0.000000131 2 9 -0.000000250 -0.000001663 0.000000062 3 9 -0.000001206 0.000001129 0.000000103 4 8 0.000001077 0.000000572 -0.000000185 5 1 0.000001157 0.000000788 -0.000000083 6 7 0.000000056 0.000002025 -0.000000082 7 7 0.000000786 0.000001398 -0.000000039 8 7 0.000000251 0.000001751 -0.000000103 9 7 0.000000035 -0.000000106 0.000000042 10 7 -0.000000929 -0.000001942 0.000000133 11 6 0.000000664 0.000001715 -0.000000036 12 6 -0.000000258 0.000002045 -0.000000069 13 6 0.000000193 0.000001657 -0.000000004 14 6 0.000000452 0.000000988 -0.000000044 15 6 -0.000000197 0.000000185 0.000000082 16 6 -0.000000031 -0.000000454 -0.000000007 17 6 -0.000000546 -0.000000925 0.000000028 18 6 -0.000001258 -0.000000816 0.000000123 19 6 -0.000001495 -0.000000238 0.000000150 20 6 -0.000001085 0.000000524 0.000000084 21 6 -0.000000002 0.000000557 -0.000000026 22 6 0.000000417 0.000000044 -0.000000061 23 6 0.000001227 -0.000000694 -0.000000102 24 6 0.000000502 -0.000000592 -0.000000030 25 6 0.000000208 -0.000000854 -0.000000021 26 6 0.000000674 -0.000001243 -0.000000058 27 6 0.000000367 -0.000001530 0.000000017 28 6 -0.000000365 -0.000001446 0.000000031 29 6 -0.000000854 -0.000001041 0.000000081 30 6 -0.000000565 -0.000000829 0.000000059 31 6 -0.000000754 -0.000001719 0.000000109 32 1 0.000001001 0.000001450 -0.000000098 33 1 -0.000000737 0.000002351 0.000000037 34 1 0.000000581 -0.000000645 -0.000000040 35 1 -0.000001628 -0.000001351 0.000000190 36 1 -0.000000414 0.000000917 0.000000012 37 1 0.000001659 -0.000001047 -0.000000152 38 1 0.000001263 -0.000001266 -0.000000088 39 1 0.000000742 -0.000001775 -0.000000041 40 1 -0.000001459 -0.000001030 0.000000148 41 1 -0.000000929 -0.000000531 0.000000100 42 1 -0.000000309 0.000001899 0.000000000 43 1 0.000000667 0.000002026 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000881 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 0.000000022 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities 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= -2.55D-11 DEPred=-3.09D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.36221516D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 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2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.775927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728638 5.240384 7.314399 2 9 0 -1.080636 8.017102 3.887017 3 9 0 3.943616 9.708294 4.068818 4 8 0 3.113793 5.632458 4.849640 5 1 0 3.281591 5.418361 3.910208 6 7 0 5.204499 7.488158 0.927156 7 7 0 4.348007 6.049861 2.433576 8 7 0 4.956669 7.084285 3.061648 9 7 0 2.067642 7.504424 8.474065 10 7 0 -0.542224 9.411722 15.372981 11 6 0 4.520748 6.341026 1.156779 12 6 0 5.456269 7.929049 2.149069 13 6 0 4.961087 7.153283 4.512942 14 6 0 3.563058 6.915940 5.054267 15 6 0 2.450672 8.030461 4.956285 16 6 0 1.092900 7.559633 4.618226 17 6 0 0.153874 8.435545 4.211371 18 6 0 0.396611 9.854059 4.352608 19 6 0 1.686378 10.264973 4.332916 20 6 0 2.694081 9.394445 4.473622 21 6 0 3.120419 7.537261 6.307379 22 6 0 2.339120 6.871199 7.369670 23 6 0 1.068066 5.464915 8.880165 24 6 0 1.346609 6.719937 9.346405 25 6 0 0.942619 7.281765 10.650063 26 6 0 0.409637 6.470473 11.659754 27 6 0 0.024015 7.013114 12.874833 28 6 0 0.173772 8.386759 13.098846 29 6 0 0.711773 9.207168 12.101257 30 6 0 1.091783 8.653223 10.888906 31 6 0 -0.222106 8.953566 14.356550 32 1 0 4.140542 5.702650 0.372659 33 1 0 5.982665 8.833423 2.414480 34 1 0 0.856271 6.508231 4.715149 35 1 0 -0.442583 10.492131 4.624841 36 1 0 3.766608 8.309350 6.712134 37 1 0 0.510238 4.672839 9.357718 38 1 0 0.301987 5.402383 11.507421 39 1 0 -0.386354 6.377720 13.651203 40 1 0 0.828418 10.270503 12.276944 41 1 0 1.508779 9.282368 10.111832 42 1 0 5.361596 8.118913 4.807343 43 1 0 5.603855 6.362639 4.907858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949969 5.304365 0.000000 4 O 2.854367 4.920000 4.232107 0.000000 5 H 3.745912 5.077697 4.343611 0.978021 0.000000 6 N 7.611239 6.967315 4.048317 4.816695 4.108556 7 N 5.598104 5.954216 4.027615 2.744972 1.927816 8 N 5.648543 6.164449 2.987656 2.949730 2.510228 9 N 2.566247 5.587083 5.270912 4.211312 5.162763 10 N 9.354016 11.582841 12.165312 11.763928 12.726494 11 C 6.850078 6.452823 4.489048 4.014824 3.157244 12 C 6.914100 6.764565 3.023123 4.249071 3.759573 13 C 4.685730 6.135175 2.785781 2.416355 2.488765 14 C 3.358687 4.913138 2.985494 1.375151 1.905476 15 C 3.723783 3.689667 2.414872 2.490285 2.933900 16 C 3.612814 2.338419 3.611811 2.802064 3.142722 17 C 4.724163 1.343247 4.000295 4.126234 4.356227 18 C 5.642029 2.402799 3.561325 5.045002 5.309825 19 C 5.842732 3.592787 2.339821 4.874907 5.119866 20 C 5.124286 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872090 3.225243 2.398609 3.203458 22 C 1.742210 5.013650 4.638873 2.912928 3.868704 23 C 1.714175 6.005174 7.030229 4.523075 5.440803 24 C 2.542454 6.113842 6.597549 4.952419 5.915277 25 C 3.988949 7.097398 7.629338 6.409299 7.373514 26 C 4.704784 8.064020 8.977461 7.375119 8.331298 27 C 6.080028 9.110932 10.008654 8.709573 9.670551 28 C 6.765879 9.304191 9.874188 9.180376 10.144013 29 C 6.299477 8.491332 8.672717 8.434110 9.383620 30 C 4.982986 7.358702 7.467243 7.048849 7.997613 31 C 8.196647 10.546334 11.124760 10.608456 11.571501 32 H 7.363336 6.705826 5.453949 4.593746 3.651420 33 H 7.417268 7.261195 2.767662 4.940304 4.603873 34 H 3.020689 2.591158 4.493312 2.425175 2.778115 35 H 6.287191 2.660313 4.490245 6.026174 6.334296 36 H 3.732907 5.618048 2.995913 3.325779 4.055102 37 H 2.445764 6.606326 8.069470 5.293594 6.157237 38 H 4.432044 8.174286 9.334621 7.230853 8.160633 39 H 6.776564 9.925166 11.030116 9.501261 10.452808 40 H 7.123156 8.894559 8.797379 9.049821 9.978157 41 H 4.920529 6.859612 6.529001 6.602165 7.518880 42 H 5.269690 6.508434 2.254377 3.352143 3.524805 43 H 4.697680 6.961449 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149573 0.000000 10 N 15.665464 14.235331 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188092 14.596304 13 C 3.609606 2.432524 1.452940 4.917908 12.382545 14 C 4.478259 2.869540 2.437421 3.778571 11.382360 15 C 4.910350 3.726488 3.280993 3.577457 10.925789 16 C 5.525790 4.200931 4.192565 3.977520 11.034882 17 C 6.098559 5.142256 5.120021 4.764457 11.225818 18 C 6.359796 5.811036 5.489295 5.029864 11.069132 19 C 5.629127 5.334691 4.735789 4.991503 11.295032 20 C 4.744844 4.252470 3.528429 4.468573 11.369696 21 C 5.769974 4.327318 3.756563 2.409138 9.955586 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256630 7.183226 2.307308 7.767044 24 C 9.292859 7.566016 7.256959 1.377057 6.865348 25 C 10.617962 8.979137 8.586945 2.459720 5.389567 26 C 11.798942 10.040420 9.745752 3.737199 4.831670 27 C 13.031119 11.342160 10.983384 4.876942 3.509229 28 C 13.200975 11.689025 11.194547 5.074826 2.595166 29 C 12.165530 10.800687 10.209814 4.230159 3.509776 30 C 10.840123 9.427252 8.869321 2.846664 4.832414 31 C 14.558300 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146057 33 H 2.151142 3.228110 2.128609 7.335680 14.520032 34 H 5.849464 4.196176 4.458606 4.072993 11.134425 35 H 7.388251 6.890947 6.573348 5.481254 10.802765 36 H 6.017296 4.873333 4.030269 2.576585 9.736094 37 H 10.051690 8.035446 8.076281 3.350257 7.729688 38 H 11.845973 9.956111 9.789072 4.091133 5.632943 39 H 13.942456 12.180181 11.882163 5.839035 3.491987 40 H 12.478350 11.273563 10.588490 4.862999 3.493080 41 H 10.061600 8.801473 8.150129 2.481067 5.648277 42 H 3.934257 3.308037 2.069268 4.967150 12.172064 43 H 4.155991 2.792321 2.085213 5.150370 12.513592 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644960 4.113923 2.695956 1.577707 0.000000 16 C 5.021629 5.027146 3.890896 2.589624 1.476315 17 C 5.726005 5.711832 4.984420 3.826515 2.448320 18 C 6.289931 5.844775 5.306067 4.376215 2.812313 19 C 5.789547 4.943461 4.520923 3.906187 2.442495 20 C 4.864312 3.896231 3.188051 2.689843 1.467197 21 C 5.469971 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619373 2.679694 23 C 8.505250 8.404519 6.089239 4.792489 4.887787 24 C 8.791400 8.375733 6.051000 4.834616 4.712704 25 C 10.188741 9.646705 7.336814 6.189786 5.937497 26 C 11.279649 10.865039 8.500520 7.333141 7.178850 27 C 12.569213 12.057792 9.711619 8.584609 8.344283 28 C 12.872226 12.166014 9.907451 8.852447 8.462418 29 C 11.937532 11.099094 8.936310 7.939749 7.447083 30 C 10.574419 9.795811 7.607512 6.570263 6.118039 31 C 14.267235 13.502451 11.269567 10.247529 9.816357 32 H 1.080243 3.137455 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110611 5.455591 4.160108 2.758247 2.217531 35 H 7.341238 6.891682 6.352958 5.386901 3.813214 36 H 5.941801 4.880691 2.756758 2.175212 2.211894 37 H 9.280218 9.329027 7.030968 5.733315 5.866133 38 H 11.216719 10.978589 8.584614 7.387058 7.378416 39 H 13.423548 12.993920 10.616235 9.476014 9.294185 40 H 12.358486 11.378632 9.331438 8.420119 7.825698 41 H 9.895273 8.989980 6.913682 5.949706 5.388330 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659971 2.644534 22 C 3.097975 4.146967 4.666204 4.600614 3.857443 23 C 4.748957 5.608746 6.341468 6.640809 6.123949 24 C 4.808860 5.543870 5.971869 6.149618 5.719501 25 C 6.040103 6.588632 6.824423 7.025600 6.758658 26 C 7.157949 7.707485 8.052528 8.349303 8.087570 27 C 8.343426 8.780418 8.991002 9.289908 9.131284 28 C 8.570289 8.887631 8.871263 9.091601 9.042228 29 C 7.671726 7.947135 7.781989 7.900376 7.883238 30 C 6.365325 6.746593 6.681950 6.777336 6.653768 31 C 9.925082 10.165351 10.063427 10.287631 10.313622 32 H 5.546291 6.172354 6.862304 6.520839 5.704340 33 H 5.512607 6.112441 6.000170 4.918110 3.920407 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395633 4.394357 3.716517 2.709000 37 H 5.579951 6.385126 7.204795 7.609461 7.135624 38 H 7.262250 7.902807 8.427201 8.776950 8.434038 39 H 9.229290 9.676617 9.958004 10.307155 10.139907 40 H 8.128637 8.299129 7.947011 7.990226 8.070936 41 H 5.772389 6.112962 5.893420 5.864548 5.762544 42 H 4.309330 5.251267 5.279071 4.282275 2.975565 43 H 4.676045 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270205 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453521 10.878665 33 H 5.002714 6.455978 8.792338 8.602989 9.779290 34 H 2.953044 3.062200 4.298922 4.661951 5.985734 35 H 4.925157 5.327580 6.757422 6.302684 6.966242 36 H 1.085130 2.130342 4.480324 3.914335 4.953597 37 H 4.931788 3.482804 1.080099 2.211392 2.943400 38 H 6.288219 4.840280 2.737381 2.738097 2.162764 39 H 8.220326 6.865085 5.070637 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758858 4.154235 6.485829 6.219352 7.373299 43 H 3.083156 4.120394 6.095779 6.160561 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227527 13.597630 12.712125 11.339853 33 H 11.050668 12.175303 12.169569 11.034293 9.786168 34 H 6.959055 8.217543 8.618646 7.865096 6.540010 35 H 8.148007 8.965693 8.753357 7.673361 6.706293 36 H 6.255371 7.325714 7.328339 6.259452 4.971756 37 H 2.922495 4.252458 5.282277 5.303562 4.304205 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736373 9.784390 8.718161 7.449979 43 H 8.519368 9.748355 10.033701 9.152530 7.834443 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458330 4.167036 0.000000 34 H 10.004958 5.503873 6.081078 0.000000 35 H 9.855048 7.875608 6.994341 4.191257 0.000000 36 H 8.646500 6.864667 4.863680 3.962581 5.180600 37 H 6.621879 9.745302 9.770694 5.004183 7.561227 38 H 4.582916 11.781663 11.257162 6.903991 8.592429 39 H 2.675719 14.045222 13.147579 9.022983 9.920018 40 H 2.676319 13.173741 11.220501 8.446077 7.760106 41 H 4.595836 10.704767 8.914394 6.102933 5.947975 42 H 11.093319 5.195741 2.573333 4.785473 6.273273 43 H 11.398794 4.810915 3.530609 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591573 2.279654 0.000000 39 H 8.314384 4.705796 2.453753 0.000000 40 H 6.591373 6.321152 4.956601 4.303256 0.000000 41 H 4.195534 4.776351 4.296313 4.955367 2.475281 42 H 2.491682 7.491129 8.824410 10.690395 8.998555 43 H 3.228091 6.971486 8.519749 10.598534 9.611432 41 42 43 41 H 0.000000 42 H 6.658485 0.000000 43 H 7.237113 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200701896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859208371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000243 -0.000000132 2 9 -0.000000382 -0.000001673 0.000000020 3 9 -0.000001231 0.000001170 0.000000126 4 8 0.000001040 0.000000584 -0.000000113 5 1 0.000001176 0.000000752 -0.000000141 6 7 0.000000029 0.000001987 -0.000000122 7 7 0.000000878 0.000001509 -0.000000060 8 7 0.000000275 0.000001715 -0.000000025 9 7 0.000000119 -0.000000165 -0.000000052 10 7 -0.000000933 -0.000001937 0.000000184 11 6 0.000000648 0.000001606 -0.000000099 12 6 -0.000000334 0.000002097 0.000000073 13 6 0.000000257 0.000001669 -0.000000099 14 6 0.000000470 0.000001132 -0.000000002 15 6 -0.000000567 0.000000073 -0.000000071 16 6 0.000000088 -0.000000432 0.000000013 17 6 -0.000000239 -0.000001011 0.000000117 18 6 -0.000001485 -0.000000975 0.000000142 19 6 -0.000001483 0.000000165 0.000000117 20 6 -0.000000829 0.000000167 0.000000130 21 6 -0.000000029 0.000000554 0.000000042 22 6 0.000000419 0.000000113 0.000000015 23 6 0.000001143 -0.000000781 -0.000000107 24 6 0.000000566 -0.000000524 -0.000000092 25 6 0.000000185 -0.000000902 0.000000011 26 6 0.000000587 -0.000001247 -0.000000002 27 6 0.000000345 -0.000001442 -0.000000024 28 6 -0.000000394 -0.000001376 0.000000144 29 6 -0.000000853 -0.000001133 0.000000202 30 6 -0.000000513 -0.000000741 0.000000091 31 6 -0.000000663 -0.000001808 -0.000000138 32 1 0.000001010 0.000001441 -0.000000116 33 1 -0.000000743 0.000002374 0.000000027 34 1 0.000000598 -0.000000521 -0.000000051 35 1 -0.000001629 -0.000001322 0.000000151 36 1 -0.000000426 0.000000907 0.000000003 37 1 0.000001648 -0.000001061 -0.000000138 38 1 0.000001204 -0.000001265 -0.000000121 39 1 0.000000697 -0.000001771 -0.000000076 40 1 -0.000001391 -0.000001051 0.000000155 41 1 -0.000000875 -0.000000543 0.000000105 42 1 -0.000000319 0.000001873 0.000000007 43 1 0.000000639 0.000002035 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000075 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities 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= 1.59D-11 DEPred=-2.78D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.51327109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12301 0.87699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.742083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728627 5.240390 7.314395 2 9 0 -1.080637 8.017086 3.887000 3 9 0 3.943608 9.708297 4.068816 4 8 0 3.113797 5.632459 4.849643 5 1 0 3.281598 5.418361 3.910212 6 7 0 5.204505 7.488159 0.927161 7 7 0 4.348016 6.049861 2.433582 8 7 0 4.956673 7.084290 3.061653 9 7 0 2.067638 7.504427 8.474065 10 7 0 -0.542204 9.411718 15.372991 11 6 0 4.520759 6.341024 1.156784 12 6 0 5.456270 7.929053 2.149073 13 6 0 4.961086 7.153290 4.512947 14 6 0 3.563057 6.915944 5.054269 15 6 0 2.450666 8.030459 4.956280 16 6 0 1.092898 7.559626 4.618217 17 6 0 0.153869 8.435534 4.211358 18 6 0 0.396601 9.854049 4.352595 19 6 0 1.686367 10.264968 4.332906 20 6 0 2.694072 9.394444 4.473616 21 6 0 3.120411 7.537266 6.307377 22 6 0 2.339113 6.871203 7.369668 23 6 0 1.068057 5.464919 8.880163 24 6 0 1.346604 6.719940 9.346404 25 6 0 0.942619 7.281766 10.650064 26 6 0 0.409619 6.470476 11.659749 27 6 0 0.024003 7.013117 12.874830 28 6 0 0.173782 8.386757 13.098852 29 6 0 0.711800 9.207164 12.101270 30 6 0 1.091804 8.653220 10.888917 31 6 0 -0.222091 8.953563 14.356559 32 1 0 4.140558 5.702645 0.372665 33 1 0 5.982661 8.833431 2.414484 34 1 0 0.856272 6.508223 4.715139 35 1 0 -0.442596 10.492118 4.624824 36 1 0 3.766596 8.309359 6.712132 37 1 0 0.510228 4.672844 9.357714 38 1 0 0.301951 5.402389 11.507408 39 1 0 -0.386380 6.377725 13.651195 40 1 0 0.828462 10.270496 12.276965 41 1 0 1.508813 9.282364 10.111848 42 1 0 5.361591 8.118922 4.807347 43 1 0 5.603856 6.362650 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949968 5.304365 0.000000 4 O 2.854367 4.920001 4.232108 0.000000 5 H 3.745911 5.077697 4.343612 0.978021 0.000000 6 N 7.611238 6.967312 4.048318 4.816695 4.108556 7 N 5.598105 5.954215 4.027616 2.744972 1.927817 8 N 5.648544 6.164448 2.987657 2.949731 2.510228 9 N 2.566247 5.587094 5.270913 4.211311 5.162763 10 N 9.354017 11.582871 12.165313 11.763928 12.726495 11 C 6.850078 6.452821 4.489049 4.014824 3.157245 12 C 6.914100 6.764562 3.023123 4.249071 3.759573 13 C 4.685733 6.135175 2.785781 2.416355 2.488765 14 C 3.358688 4.913138 2.985494 1.375151 1.905476 15 C 3.723779 3.689667 2.414872 2.490285 2.933899 16 C 3.612808 2.338419 3.611811 2.802064 3.142721 17 C 4.724155 1.343247 4.000295 4.126235 4.356227 18 C 5.642021 2.402799 3.561325 5.045002 5.309825 19 C 5.842726 3.592787 2.339821 4.874907 5.119867 20 C 5.124283 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225242 2.398609 3.203458 22 C 1.742210 5.013653 4.638872 2.912928 3.868703 23 C 1.714175 6.005174 7.030228 4.523075 5.440803 24 C 2.542454 6.113852 6.597549 4.952418 5.915277 25 C 3.988949 7.097415 7.629339 6.409299 7.373514 26 C 4.704784 8.064024 8.977462 7.375120 8.331298 27 C 6.080028 9.110942 10.008656 8.709573 9.670551 28 C 6.765879 9.304216 9.874189 9.180376 10.144013 29 C 6.299477 8.491369 8.672718 8.434110 9.383620 30 C 4.982987 7.358736 7.467245 7.048849 7.997614 31 C 8.196648 10.546362 11.124762 10.608455 11.571502 32 H 7.363335 6.705823 5.453950 4.593746 3.651420 33 H 7.417269 7.261192 2.767661 4.940304 4.603873 34 H 3.020684 2.591158 4.493312 2.425175 2.778113 35 H 6.287181 2.660313 4.490245 6.026173 6.334296 36 H 3.732908 5.618048 2.995911 3.325779 4.055102 37 H 2.445764 6.606324 8.069469 5.293594 6.157237 38 H 4.432044 8.174277 9.334622 7.230854 8.160633 39 H 6.776564 9.925170 11.030117 9.501262 10.452807 40 H 7.123157 8.894606 8.797380 9.049820 9.978158 41 H 4.920530 6.859658 6.529003 6.602165 7.518881 42 H 5.269693 6.508434 2.254377 3.352144 3.524806 43 H 4.697685 6.961449 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149572 0.000000 10 N 15.665464 14.235331 13.682968 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188091 14.596301 13 C 3.609606 2.432524 1.452940 4.917905 12.382539 14 C 4.478259 2.869540 2.437421 3.778570 11.382359 15 C 4.910348 3.726487 3.280993 3.577462 10.925796 16 C 5.525787 4.200930 4.192564 3.977528 11.034898 17 C 6.098557 5.142255 5.120020 4.764467 11.225841 18 C 6.359795 5.811036 5.489295 5.029872 11.069153 19 C 5.629127 5.334692 4.735789 4.991508 11.295045 20 C 4.744844 4.252470 3.528429 4.468577 11.369704 21 C 5.769973 4.327318 3.756563 2.409138 9.955585 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183226 2.307307 7.767045 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586944 2.459720 5.389567 26 C 11.798943 10.040420 9.745753 3.737200 4.831670 27 C 13.031120 11.342161 10.983384 4.876942 3.509229 28 C 13.200975 11.689025 11.194545 5.074826 2.595166 29 C 12.165530 10.800687 10.209810 4.230158 3.509776 30 C 10.840123 9.427252 8.869318 2.846662 4.832414 31 C 14.558300 13.094836 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146061 33 H 2.151142 3.228109 2.128609 7.335679 14.520028 34 H 5.849461 4.196174 4.458604 4.073003 11.134443 35 H 7.388250 6.890947 6.573348 5.481262 10.802791 36 H 6.017296 4.873333 4.030270 2.576583 9.736089 37 H 10.051690 8.035446 8.076281 3.350257 7.729689 38 H 11.845974 9.956113 9.789075 4.091135 5.632943 39 H 13.942457 12.180182 11.882164 5.839036 3.491988 40 H 12.478349 11.273562 10.588484 4.862997 3.493080 41 H 10.061600 8.801472 8.150123 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172057 43 H 4.155992 2.792320 2.085213 5.150365 12.513581 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644959 4.113921 2.695956 1.577707 0.000000 16 C 5.021627 5.027143 3.890896 2.589624 1.476315 17 C 5.726004 5.711830 4.984420 3.826515 2.448320 18 C 6.289931 5.844774 5.306067 4.376215 2.812313 19 C 5.789548 4.943460 4.520923 3.906187 2.442495 20 C 4.864312 3.896230 3.188051 2.689843 1.467197 21 C 5.469971 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171737 3.887824 2.619373 2.679695 23 C 8.505250 8.404519 6.089240 4.792490 4.887787 24 C 8.791400 8.375733 6.050999 4.834616 4.712707 25 C 10.188741 9.646703 7.336811 6.189786 5.937502 26 C 11.279650 10.865040 8.500521 7.333142 7.178852 27 C 12.569213 12.057792 9.711618 8.584610 8.344287 28 C 12.872227 12.166012 9.907446 8.852446 8.462425 29 C 11.937534 11.099090 8.936302 7.939748 7.447092 30 C 10.574421 9.795808 7.607504 6.570261 6.118048 31 C 14.267237 13.502449 11.269561 10.247528 9.816364 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110608 5.455588 4.160108 2.758248 2.217531 35 H 7.341238 6.891681 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756759 2.175212 2.211894 37 H 9.280218 9.329027 7.030969 5.733315 5.866132 38 H 11.216719 10.978592 8.584619 7.387061 7.378415 39 H 13.423549 12.993921 10.616236 9.476015 9.294187 40 H 12.358488 11.378627 9.331427 8.420117 7.825710 41 H 9.895275 8.989975 6.913670 5.949703 5.388343 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741732 4.075268 3.659970 2.644533 22 C 3.097977 4.146968 4.666204 4.600614 3.857443 23 C 4.748957 5.608746 6.341466 6.640807 6.123948 24 C 4.808867 5.543878 5.971875 6.149621 5.719503 25 C 6.040114 6.588645 6.824434 7.025607 6.758662 26 C 7.157953 7.707489 8.052530 8.349304 8.087572 27 C 8.343433 8.780426 8.991008 9.289912 9.131287 28 C 8.570304 8.887651 8.871281 9.091612 9.042234 29 C 7.671748 7.947164 7.782017 7.900394 7.883248 30 C 6.365346 6.746621 6.681976 6.777353 6.653778 31 C 9.925098 10.165373 10.063447 10.287644 10.313629 32 H 5.546289 6.172352 6.862304 6.520840 5.704340 33 H 5.512604 6.112438 6.000168 4.918108 3.920406 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394355 3.716515 2.708999 37 H 5.579951 6.385125 7.204792 7.609459 7.135622 38 H 7.262247 7.902800 8.427194 8.776945 8.434037 39 H 9.229293 9.676620 9.958005 10.307155 10.139908 40 H 8.128663 8.299167 7.947048 7.990251 8.070949 41 H 5.772417 6.113001 5.893458 5.864573 5.762557 42 H 4.309330 5.251267 5.279072 4.282275 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319070 9.048441 9.453522 10.878666 33 H 5.002713 6.455977 8.792338 8.602988 9.779288 34 H 2.953046 3.062204 4.298925 4.661959 5.985746 35 H 4.925156 5.327580 6.757419 6.302689 6.966255 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758859 4.154235 6.485830 6.219350 7.373296 43 H 3.083156 4.120394 6.095780 6.160558 7.452835 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597633 12.712129 11.339856 33 H 11.050669 12.175303 12.169566 11.034287 9.786162 34 H 6.959060 8.217551 8.618661 7.865118 6.540031 35 H 8.148009 8.965700 8.753378 7.673395 6.706325 36 H 6.255373 7.325714 7.328335 6.259444 4.971748 37 H 2.922494 4.252458 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736372 9.784384 8.718151 7.449969 43 H 8.519369 9.748353 10.033692 9.152516 7.834429 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.004975 5.503869 6.081075 0.000000 35 H 9.855072 7.875608 6.994339 4.191257 0.000000 36 H 8.646495 6.864667 4.863680 3.962582 5.180598 37 H 6.621880 9.745301 9.770694 5.004185 7.561222 38 H 4.582916 11.781662 11.257166 6.903988 8.592419 39 H 2.675719 14.045222 13.147580 9.022987 9.920018 40 H 2.676319 13.173746 11.220493 8.446104 7.760153 41 H 4.595836 10.704773 8.914386 6.102961 5.948020 42 H 11.093312 5.195741 2.573333 4.785473 6.273274 43 H 11.398784 4.810915 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591578 2.279649 0.000000 39 H 8.314385 4.705794 2.453752 0.000000 40 H 6.591361 6.321155 4.956601 4.303256 0.000000 41 H 4.195520 4.776355 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824417 10.690397 8.998540 43 H 3.228092 6.971487 8.519757 10.598535 9.611413 41 42 43 41 H 0.000000 42 H 6.658470 0.000000 43 H 7.237094 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198392737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856899269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000004 -0.000006 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2447 2226. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 -0.000000287 -0.000000097 2 9 -0.000000247 -0.000001634 0.000000076 3 9 -0.000001168 0.000001139 0.000000067 4 8 0.000001045 0.000000602 -0.000000115 5 1 0.000001180 0.000000785 -0.000000123 6 7 -0.000000018 0.000001992 -0.000000016 7 7 0.000000804 0.000001446 -0.000000113 8 7 0.000000274 0.000001749 -0.000000009 9 7 0.000000023 -0.000000111 0.000000010 10 7 -0.000000961 -0.000001963 0.000000069 11 6 0.000000624 0.000001647 -0.000000107 12 6 -0.000000203 0.000002088 -0.000000030 13 6 0.000000256 0.000001686 -0.000000061 14 6 0.000000414 0.000000924 -0.000000060 15 6 -0.000000307 0.000000213 -0.000000000 16 6 0.000000017 -0.000000493 -0.000000003 17 6 -0.000000527 -0.000000976 0.000000048 18 6 -0.000001281 -0.000000869 0.000000160 19 6 -0.000001497 -0.000000088 0.000000151 20 6 -0.000001064 0.000000427 0.000000083 21 6 0.000000014 0.000000573 -0.000000002 22 6 0.000000397 0.000000055 -0.000000025 23 6 0.000001197 -0.000000714 -0.000000094 24 6 0.000000523 -0.000000585 -0.000000056 25 6 0.000000203 -0.000000892 0.000000012 26 6 0.000000731 -0.000001231 -0.000000047 27 6 0.000000415 -0.000001594 -0.000000015 28 6 -0.000000394 -0.000001449 0.000000012 29 6 -0.000000900 -0.000001028 0.000000015 30 6 -0.000000601 -0.000000809 0.000000040 31 6 -0.000000723 -0.000001663 0.000000234 32 1 0.000000982 0.000001452 -0.000000110 33 1 -0.000000717 0.000002362 0.000000038 34 1 0.000000585 -0.000000607 -0.000000038 35 1 -0.000001645 -0.000001335 0.000000172 36 1 -0.000000393 0.000000911 0.000000027 37 1 0.000001658 -0.000001045 -0.000000143 38 1 0.000001316 -0.000001277 -0.000000071 39 1 0.000000775 -0.000001782 -0.000000010 40 1 -0.000001511 -0.000001006 0.000000138 41 1 -0.000000965 -0.000000525 0.000000083 42 1 -0.000000312 0.000001891 0.000000004 43 1 0.000000654 0.000002021 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000077 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities 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= 1.82D-11 DEPred=-2.74D-11 R=-6.63D-01 Trust test=-6.63D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.79109321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47031 0.52969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.411247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728634 5.240387 7.314397 2 9 0 -1.080633 8.017094 3.887006 3 9 0 3.943616 9.708297 4.068826 4 8 0 3.113796 5.632458 4.849642 5 1 0 3.281596 5.418360 3.910211 6 7 0 5.204494 7.488161 0.927158 7 7 0 4.348012 6.049860 2.433579 8 7 0 4.956669 7.084288 3.061651 9 7 0 2.067642 7.504425 8.474066 10 7 0 -0.542217 9.411721 15.372985 11 6 0 4.520749 6.341026 1.156781 12 6 0 5.456263 7.929054 2.149070 13 6 0 4.961088 7.153286 4.512944 14 6 0 3.563059 6.915941 5.054269 15 6 0 2.450670 8.030460 4.956284 16 6 0 1.092901 7.559629 4.618222 17 6 0 0.153874 8.435540 4.211363 18 6 0 0.396608 9.854054 4.352598 19 6 0 1.686375 10.264972 4.332910 20 6 0 2.694078 9.394445 4.473621 21 6 0 3.120417 7.537263 6.307379 22 6 0 2.339118 6.871200 7.369670 23 6 0 1.068063 5.464917 8.880165 24 6 0 1.346607 6.719938 9.346405 25 6 0 0.942619 7.281765 10.650064 26 6 0 0.409628 6.470475 11.659751 27 6 0 0.024008 7.013116 12.874831 28 6 0 0.173776 8.386758 13.098849 29 6 0 0.711786 9.207166 12.101264 30 6 0 1.091794 8.653221 10.888911 31 6 0 -0.222101 8.953565 14.356554 32 1 0 4.140546 5.702648 0.372662 33 1 0 5.982653 8.833432 2.414481 34 1 0 0.856273 6.508227 4.715146 35 1 0 -0.442588 10.492125 4.624824 36 1 0 3.766604 8.309354 6.712134 37 1 0 0.510234 4.672841 9.357716 38 1 0 0.301968 5.402386 11.507415 39 1 0 -0.386369 6.377723 13.651198 40 1 0 0.828440 10.270499 12.276954 41 1 0 1.508797 9.282365 10.111840 42 1 0 5.361595 8.118916 4.807345 43 1 0 5.603856 6.362643 4.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229636 0.000000 3 F 5.949966 5.304367 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745911 5.077696 4.343614 0.978021 0.000000 6 N 7.611237 6.967302 4.048320 4.816693 4.108554 7 N 5.598104 5.954212 4.027621 2.744972 1.927816 8 N 5.648543 6.164444 2.987658 2.949730 2.510227 9 N 2.566247 5.587091 5.270908 4.211312 5.162763 10 N 9.354016 11.582857 12.165306 11.763928 12.726494 11 C 6.850077 6.452814 4.489053 4.014823 3.157243 12 C 6.914098 6.764553 3.023122 4.249070 3.759571 13 C 4.685732 6.135174 2.785780 2.416355 2.488764 14 C 3.358687 4.913137 2.985493 1.375151 1.905477 15 C 3.723781 3.689667 2.414871 2.490285 2.933900 16 C 3.612811 2.338419 3.611812 2.802064 3.142721 17 C 4.724161 1.343247 4.000296 4.126233 4.356226 18 C 5.642027 2.402799 3.561325 5.045001 5.309825 19 C 5.842731 3.592788 2.339821 4.874908 5.119868 20 C 5.124284 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872091 3.225239 2.398609 3.203458 22 C 1.742210 5.013654 4.638869 2.912928 3.868704 23 C 1.714175 6.005176 7.030225 4.523075 5.440803 24 C 2.542454 6.113849 6.597544 4.952418 5.915277 25 C 3.988949 7.097409 7.629333 6.409299 7.373514 26 C 4.704784 8.064024 8.977456 7.375120 8.331298 27 C 6.080028 9.110939 10.008649 8.709573 9.670551 28 C 6.765879 9.304206 9.874182 9.180376 10.144013 29 C 6.299477 8.491353 8.672711 8.434110 9.383620 30 C 4.982986 7.358721 7.467238 7.048849 7.997613 31 C 8.196647 10.546350 11.124754 10.608456 11.571501 32 H 7.363334 6.705817 5.453956 4.593745 3.651419 33 H 7.417266 7.261182 2.767656 4.940302 4.603872 34 H 3.020686 2.591158 4.493313 2.425175 2.778115 35 H 6.287190 2.660311 4.490245 6.026173 6.334295 36 H 3.732908 5.618049 2.995906 3.325779 4.055102 37 H 2.445764 6.606327 8.069466 5.293594 6.157237 38 H 4.432044 8.174284 9.334616 7.230853 8.160634 39 H 6.776564 9.925170 11.030111 9.501262 10.452808 40 H 7.123156 8.894584 8.797373 9.049820 9.978157 41 H 4.920529 6.859638 6.528995 6.602164 7.518880 42 H 5.269692 6.508433 2.254375 3.352143 3.524805 43 H 4.697684 6.961448 3.828025 2.595566 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149572 0.000000 10 N 15.665461 14.235331 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188090 14.596300 13 C 3.609606 2.432523 1.452940 4.917907 12.382543 14 C 4.478258 2.869541 2.437421 3.778570 11.382359 15 C 4.910345 3.726489 3.280992 3.577459 10.925791 16 C 5.525781 4.200930 4.192562 3.977524 11.034889 17 C 6.098548 5.142254 5.120016 4.764464 11.225831 18 C 6.359784 5.811034 5.489290 5.029872 11.069145 19 C 5.629119 5.334692 4.735787 4.991508 11.295039 20 C 4.744840 4.252472 3.528428 4.468574 11.369698 21 C 5.769971 4.327318 3.756563 2.409138 9.955586 22 C 7.077923 5.392147 5.045396 1.301677 8.877465 23 C 9.189880 7.256630 7.183226 2.307308 7.767044 24 C 9.292857 7.566016 7.256958 1.377057 6.865349 25 C 10.617960 8.979137 8.586944 2.459720 5.389567 26 C 11.798940 10.040420 9.745753 3.737199 4.831670 27 C 13.031117 11.342161 10.983385 4.876942 3.509229 28 C 13.200972 11.689025 11.194546 5.074826 2.595166 29 C 12.165527 10.800687 10.209812 4.230158 3.509776 30 C 10.840120 9.427252 8.869319 2.846663 4.832414 31 C 14.558297 13.094837 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146057 33 H 2.151143 3.228109 2.128609 7.335676 14.520027 34 H 5.849457 4.196176 4.458604 4.072997 11.134432 35 H 7.388238 6.890944 6.573343 5.481265 10.802784 36 H 6.017295 4.873333 4.030269 2.576584 9.736092 37 H 10.051688 8.035446 8.076281 3.350257 7.729688 38 H 11.845972 9.956112 9.789074 4.091134 5.632943 39 H 13.942454 12.180182 11.882164 5.839035 3.491988 40 H 12.478346 11.273563 10.588486 4.862998 3.493080 41 H 10.061597 8.801473 8.150125 2.481065 5.648277 42 H 3.934258 3.308037 2.069268 4.967149 12.172062 43 H 4.155992 2.792318 2.085212 5.150369 12.513590 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612589 1.517844 0.000000 15 C 4.644957 4.113917 2.695956 1.577707 0.000000 16 C 5.021624 5.027138 3.890895 2.589624 1.476315 17 C 5.725998 5.711821 4.984418 3.826514 2.448320 18 C 6.289924 5.844764 5.306066 4.376215 2.812313 19 C 5.789544 4.943452 4.520923 3.906188 2.442496 20 C 4.864311 3.896225 3.188051 2.689843 1.467196 21 C 5.469970 4.785521 2.599135 1.467057 1.586588 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505249 8.404517 6.089240 4.792490 4.887787 24 C 8.791399 8.375731 6.051000 4.834616 4.712705 25 C 10.188740 9.646702 7.336813 6.189786 5.937499 26 C 11.279648 10.865038 8.500522 7.333142 7.178850 27 C 12.569212 12.057790 9.711620 8.584610 8.344284 28 C 12.872225 12.166011 9.907450 8.852446 8.462421 29 C 11.937531 11.099090 8.936307 7.939748 7.447086 30 C 10.574419 9.795807 7.607509 6.570262 6.118043 31 C 14.267234 13.502448 11.269565 10.247529 9.816359 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061981 4.424978 34 H 5.110607 5.455585 4.160107 2.758247 2.217531 35 H 7.341230 6.891671 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756759 2.175211 2.211894 37 H 9.280216 9.329025 7.030969 5.733315 5.866132 38 H 11.216718 10.978589 8.584618 7.387060 7.378415 39 H 13.423547 12.993919 10.616237 9.476015 9.294185 40 H 12.358485 11.378627 9.331433 8.420118 7.825703 41 H 9.895272 8.989975 6.913677 5.949704 5.388335 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904379 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741733 4.075270 3.659973 2.644533 22 C 3.097977 4.146970 4.666207 4.600617 3.857442 23 C 4.748957 5.608748 6.341470 6.640811 6.123948 24 C 4.808863 5.543876 5.971875 6.149622 5.719501 25 C 6.040108 6.588641 6.824432 7.025605 6.758658 26 C 7.157951 7.707489 8.052532 8.349306 8.087570 27 C 8.343429 8.780424 8.991008 9.289912 9.131283 28 C 8.570295 8.887642 8.871275 9.091608 9.042229 29 C 7.671736 7.947151 7.782006 7.900386 7.883241 30 C 6.365335 6.746609 6.681967 6.777346 6.653771 31 C 9.925089 10.165363 10.063439 10.287639 10.313623 32 H 5.546287 6.172347 6.862298 6.520837 5.704340 33 H 5.512597 6.112427 6.000156 4.918097 3.920398 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477821 4.395634 4.394358 3.716517 2.708998 37 H 5.579951 6.385127 7.204796 7.609462 7.135622 38 H 7.262248 7.902805 8.427200 8.776949 8.434036 39 H 9.229291 9.676620 9.958007 10.307157 10.139906 40 H 8.128649 8.299150 7.947033 7.990239 8.070941 41 H 5.772403 6.112984 5.893443 5.864562 5.762549 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453520 10.878664 33 H 5.002710 6.455975 8.792336 8.602985 9.779286 34 H 2.953044 3.062201 4.298922 4.661954 5.985738 35 H 4.925160 5.327585 6.757426 6.302693 6.966256 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931787 3.482804 1.080099 2.211392 2.943400 38 H 6.288221 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758859 4.154236 6.485830 6.219352 7.373299 43 H 3.083157 4.120395 6.095780 6.160561 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597630 12.712126 11.339853 33 H 11.050666 12.175301 12.169564 11.034287 9.786161 34 H 6.959056 8.217545 8.618651 7.865105 6.540019 35 H 8.148014 8.965703 8.753374 7.673385 6.706316 36 H 6.255372 7.325715 7.328337 6.259449 4.971752 37 H 2.922494 4.252458 5.282277 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736374 9.784388 8.718157 7.449975 43 H 8.519371 9.748357 10.033699 9.152526 7.834439 31 32 33 34 35 31 C 0.000000 32 H 15.005011 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004964 5.503869 6.081070 0.000000 35 H 9.855067 7.875600 6.994327 4.191257 0.000000 36 H 8.646498 6.864667 4.863677 3.962580 5.180603 37 H 6.621879 9.745300 9.770692 5.004183 7.561230 38 H 4.582916 11.781661 11.257162 6.903988 8.592430 39 H 2.675719 14.045220 13.147577 9.022983 9.920025 40 H 2.676319 13.173742 11.220493 8.446088 7.760137 41 H 4.595836 10.704769 8.914386 6.102945 5.948005 42 H 11.093317 5.195741 2.573333 4.785473 6.273275 43 H 11.398792 4.810914 3.530613 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591576 2.279652 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591367 6.321154 4.956601 4.303256 0.000000 41 H 4.195527 4.776353 4.296313 4.955367 2.475280 42 H 2.491683 7.491130 8.824415 10.690397 8.998548 43 H 3.228093 6.971488 8.519755 10.598538 9.611425 41 42 43 41 H 0.000000 42 H 6.658479 0.000000 43 H 7.237106 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201015903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859522364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000004 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1326 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000247 -0.000000102 2 9 -0.000000234 -0.000001634 0.000000049 3 9 -0.000001241 0.000001127 0.000000071 4 8 0.000001049 0.000000613 -0.000000081 5 1 0.000001177 0.000000790 -0.000000132 6 7 -0.000000006 0.000001979 0.000000002 7 7 0.000000749 0.000001494 -0.000000119 8 7 0.000000240 0.000001759 -0.000000024 9 7 0.000000083 -0.000000130 0.000000025 10 7 -0.000000940 -0.000001949 0.000000150 11 6 0.000000733 0.000001602 -0.000000132 12 6 -0.000000203 0.000002095 -0.000000049 13 6 0.000000221 0.000001673 -0.000000031 14 6 0.000000414 0.000000926 -0.000000040 15 6 -0.000000236 0.000000204 0.000000099 16 6 -0.000000035 -0.000000475 -0.000000034 17 6 -0.000000556 -0.000001013 0.000000043 18 6 -0.000001257 -0.000000751 0.000000110 19 6 -0.000001509 -0.000000285 0.000000186 20 6 -0.000000997 0.000000548 0.000000061 21 6 -0.000000003 0.000000617 -0.000000033 22 6 0.000000381 0.000000060 -0.000000103 23 6 0.000001150 -0.000000690 -0.000000098 24 6 0.000000503 -0.000000629 -0.000000014 25 6 0.000000208 -0.000000888 -0.000000024 26 6 0.000000608 -0.000001221 -0.000000032 27 6 0.000000350 -0.000001514 -0.000000037 28 6 -0.000000400 -0.000001407 0.000000101 29 6 -0.000000824 -0.000001107 0.000000105 30 6 -0.000000525 -0.000000778 0.000000092 31 6 -0.000000674 -0.000001744 0.000000015 32 1 0.000001000 0.000001439 -0.000000109 33 1 -0.000000722 0.000002352 0.000000034 34 1 0.000000580 -0.000000653 -0.000000053 35 1 -0.000001646 -0.000001342 0.000000200 36 1 -0.000000407 0.000000905 0.000000032 37 1 0.000001654 -0.000001044 -0.000000140 38 1 0.000001224 -0.000001273 -0.000000111 39 1 0.000000710 -0.000001772 -0.000000057 40 1 -0.000001414 -0.000001031 0.000000161 41 1 -0.000000897 -0.000000540 0.000000110 42 1 -0.000000305 0.000001899 0.000000005 43 1 0.000000655 0.000002033 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000879 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 0.000000050 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities 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= -8.19D-12 DEPred=-1.41D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.78040976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58953 0.41047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.908716D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728635 5.240387 7.314396 2 9 0 -1.080643 8.017099 3.887024 3 9 0 3.943606 9.708293 4.068799 4 8 0 3.113794 5.632458 4.849640 5 1 0 3.281591 5.418362 3.910208 6 7 0 5.204516 7.488152 0.927158 7 7 0 4.348007 6.049864 2.433577 8 7 0 4.956673 7.084286 3.061650 9 7 0 2.067639 7.504427 8.474063 10 7 0 -0.542218 9.411720 15.372983 11 6 0 4.520757 6.341025 1.156779 12 6 0 5.456282 7.929044 2.149071 13 6 0 4.961086 7.153287 4.512944 14 6 0 3.563056 6.915942 5.054266 15 6 0 2.450669 8.030459 4.956280 16 6 0 1.092896 7.559630 4.618223 17 6 0 0.153867 8.435543 4.211375 18 6 0 0.396603 9.854057 4.352617 19 6 0 1.686370 10.264971 4.332918 20 6 0 2.694075 9.394444 4.473615 21 6 0 3.120415 7.537265 6.307376 22 6 0 2.339116 6.871201 7.369667 23 6 0 1.068063 5.464917 8.880163 24 6 0 1.346606 6.719939 9.346403 25 6 0 0.942618 7.281766 10.650062 26 6 0 0.409632 6.470474 11.659751 27 6 0 0.024012 7.013115 12.874831 28 6 0 0.173776 8.386758 13.098847 29 6 0 0.711780 9.207168 12.101260 30 6 0 1.091789 8.653223 10.888908 31 6 0 -0.222100 8.953565 14.356553 32 1 0 4.140551 5.702650 0.372659 33 1 0 5.982683 8.833416 2.414483 34 1 0 0.856269 6.508227 4.715142 35 1 0 -0.442589 10.492127 4.624857 36 1 0 3.766602 8.309355 6.712131 37 1 0 0.510235 4.672841 9.357716 38 1 0 0.301977 5.402385 11.507415 39 1 0 -0.386361 6.377721 13.651200 40 1 0 0.828431 10.270501 12.276950 41 1 0 1.508788 9.282368 10.111835 42 1 0 5.361591 8.118918 4.807343 43 1 0 5.603855 6.362646 4.907863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229632 0.000000 3 F 5.949973 5.304362 0.000000 4 O 2.854366 4.920004 4.232107 0.000000 5 H 3.745911 5.077702 4.343607 0.978021 0.000000 6 N 7.611242 6.967339 4.048312 4.816699 4.108559 7 N 5.598103 5.954222 4.027604 2.744972 1.927817 8 N 5.648544 6.164459 2.987652 2.949732 2.510230 9 N 2.566247 5.587078 5.270923 4.211312 5.162762 10 N 9.354016 11.582838 12.165326 11.763928 12.726494 11 C 6.850080 6.452839 4.489037 4.014826 3.157247 12 C 6.914103 6.764586 3.023123 4.249075 3.759576 13 C 4.685730 6.135180 2.785782 2.416355 2.488767 14 C 3.358687 4.913140 2.985496 1.375151 1.905476 15 C 3.723781 3.689668 2.414873 2.490284 2.933897 16 C 3.612811 2.338419 3.611809 2.802066 3.142721 17 C 4.724156 1.343247 4.000293 4.126237 4.356230 18 C 5.642021 2.402799 3.561324 5.045003 5.309828 19 C 5.842725 3.592785 2.339821 4.874906 5.119866 20 C 5.124285 4.060746 1.350447 3.803958 4.058550 21 C 2.868238 4.872087 3.225249 2.398609 3.203458 22 C 1.742210 5.013645 4.638880 2.912928 3.868703 23 C 1.714175 6.005166 7.030235 4.523074 5.440802 24 C 2.542454 6.113836 6.597558 4.952418 5.915276 25 C 3.988949 7.097393 7.629350 6.409299 7.373513 26 C 4.704784 8.064010 8.977471 7.375119 8.331297 27 C 6.080028 9.110924 10.008666 8.709573 9.670550 28 C 6.765879 9.304187 9.874201 9.180376 10.144012 29 C 6.299477 8.491332 8.672730 8.434110 9.383619 30 C 4.982986 7.358701 7.467256 7.048849 7.997613 31 C 8.196647 10.546331 11.124774 10.608455 11.571501 32 H 7.363337 6.705841 5.453936 4.593747 3.651422 33 H 7.417273 7.261220 2.767672 4.940308 4.603877 34 H 3.020689 2.591159 4.493309 2.425176 2.778113 35 H 6.287178 2.660314 4.490246 6.026173 6.334298 36 H 3.732907 5.618044 2.995924 3.325779 4.055102 37 H 2.445764 6.606317 8.069476 5.293593 6.157236 38 H 4.432043 8.174273 9.334630 7.230852 8.160632 39 H 6.776564 9.925156 11.030128 9.501261 10.452807 40 H 7.123156 8.894562 8.797393 9.049821 9.978157 41 H 4.920529 6.859616 6.529015 6.602165 7.518880 42 H 5.269690 6.508436 2.254382 3.352144 3.524806 43 H 4.697680 6.961453 3.828029 2.595567 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618406 6.149573 0.000000 10 N 15.665469 14.235330 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188096 14.596308 13 C 3.609606 2.432524 1.452940 4.917906 12.382541 14 C 4.478262 2.869538 2.437422 3.778571 11.382360 15 C 4.910356 3.726484 3.280994 3.577460 10.925793 16 C 5.525801 4.200930 4.192569 3.977521 11.034886 17 C 6.098580 5.142260 5.120029 4.764452 11.225817 18 C 6.359819 5.811040 5.489304 5.029855 11.069125 19 C 5.629145 5.334691 4.735795 4.991498 11.295029 20 C 4.744852 4.252466 3.528431 4.468575 11.369701 21 C 5.769977 4.327316 3.756564 2.409138 9.955586 22 C 7.077929 5.392145 5.045396 1.301677 8.877465 23 C 9.189887 7.256629 7.183226 2.307308 7.767044 24 C 9.292863 7.566014 7.256959 1.377057 6.865348 25 C 10.617967 8.979136 8.586945 2.459720 5.389567 26 C 11.798947 10.040419 9.745752 3.737199 4.831670 27 C 13.031123 11.342159 10.983384 4.876942 3.509228 28 C 13.200980 11.689024 11.194546 5.074826 2.595166 29 C 12.165535 10.800686 10.209813 4.230158 3.509776 30 C 10.840128 9.427251 8.869321 2.846663 4.832414 31 C 14.558305 13.094835 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146060 33 H 2.151142 3.228110 2.128609 7.335686 14.520038 34 H 5.849472 4.196173 4.458608 4.072998 11.134434 35 H 7.388277 6.890952 6.573357 5.481239 10.802751 36 H 6.017299 4.873331 4.030270 2.576584 9.736092 37 H 10.051694 8.035445 8.076281 3.350258 7.729688 38 H 11.845977 9.956111 9.789073 4.091133 5.632943 39 H 13.942460 12.180180 11.882163 5.839035 3.491987 40 H 12.478356 11.273561 10.588489 4.862999 3.493080 41 H 10.061606 8.801471 8.150128 2.481066 5.648277 42 H 3.934257 3.308037 2.069267 4.967147 12.172060 43 H 4.155989 2.792325 2.085213 5.150365 12.513585 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612595 1.517844 0.000000 15 C 4.644960 4.113930 2.695955 1.577706 0.000000 16 C 5.021634 5.027158 3.890898 2.589625 1.476316 17 C 5.726018 5.711852 4.984423 3.826515 2.448321 18 C 6.289945 5.844796 5.306069 4.376215 2.812313 19 C 5.789556 4.943479 4.520923 3.906185 2.442493 20 C 4.864312 3.896241 3.188051 2.689843 1.467197 21 C 5.469972 4.785528 2.599134 1.467058 1.586588 22 C 6.606105 6.171741 3.887823 2.619373 2.679694 23 C 8.505252 8.404523 6.089239 4.792490 4.887787 24 C 8.791402 8.375737 6.050999 4.834616 4.712706 25 C 10.188743 9.646708 7.336812 6.189786 5.937500 26 C 11.279651 10.865043 8.500519 7.333142 7.178852 27 C 12.569215 12.057795 9.711617 8.584610 8.344286 28 C 12.872228 12.166018 9.907448 8.852447 8.462422 29 C 11.937535 11.099098 8.936306 7.939749 7.447088 30 C 10.574422 9.795815 7.607509 6.570263 6.118044 31 C 14.267238 13.502455 11.269563 10.247529 9.816361 32 H 1.080243 3.137455 4.463136 4.870628 5.411467 33 H 3.151358 1.079550 2.875766 4.061989 4.424997 34 H 5.110613 5.455599 4.160109 2.758248 2.217532 35 H 7.341254 6.891705 6.352958 5.386899 3.813212 36 H 5.941802 4.880695 2.756757 2.175212 2.211894 37 H 9.280220 9.329030 7.030967 5.733315 5.866133 38 H 11.216720 10.978593 8.584614 7.387059 7.378416 39 H 13.423550 12.993924 10.616234 9.476015 9.294187 40 H 12.358489 11.378636 9.331434 8.420119 7.825704 41 H 9.895276 8.989984 6.913677 5.949706 5.388336 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904382 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741728 4.075262 3.659966 2.644534 22 C 3.097974 4.146961 4.666195 4.600608 3.857443 23 C 4.748955 5.608739 6.341458 6.640802 6.123950 24 C 4.808861 5.543865 5.971859 6.149611 5.719503 25 C 6.040106 6.588628 6.824414 7.025595 6.758661 26 C 7.157949 7.707478 8.052516 8.349296 8.087572 27 C 8.343427 8.780412 8.990991 9.289902 9.131286 28 C 8.570293 8.887628 8.871255 9.091597 9.042232 29 C 7.671733 7.947135 7.781984 7.900374 7.883243 30 C 6.365331 6.746593 6.681945 6.777334 6.653774 31 C 9.925086 10.165349 10.063419 10.287628 10.313627 32 H 5.546294 6.172365 6.862317 6.520846 5.704339 33 H 5.512623 6.112464 6.000197 4.918134 3.920424 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395629 4.394349 3.716511 2.709001 37 H 5.579950 6.385119 7.204785 7.609454 7.135624 38 H 7.262247 7.902796 8.427187 8.776941 8.434039 39 H 9.229290 9.676609 9.957991 10.307148 10.139909 40 H 8.128645 8.299133 7.947009 7.990227 8.070943 41 H 5.772397 6.112966 5.893419 5.864548 5.762551 42 H 4.309330 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028330 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319072 9.048443 9.453522 10.878667 33 H 5.002720 6.455984 8.792343 8.602995 9.779296 34 H 2.953046 3.062203 4.298925 4.661956 5.985741 35 H 4.925147 5.327567 6.757406 6.302668 6.966226 36 H 1.085130 2.130342 4.480324 3.914334 4.953596 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288220 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758857 4.154234 6.485828 6.219350 7.373297 43 H 3.083154 4.120392 6.095776 6.160557 7.452835 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597632 12.712128 11.339855 33 H 11.050673 12.175309 12.169575 11.034299 9.786174 34 H 6.959059 8.217548 8.618653 7.865106 6.540020 35 H 8.147988 8.965674 8.753342 7.673350 6.706282 36 H 6.255372 7.325714 7.328338 6.259450 4.971753 37 H 2.922494 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613638 9.736371 9.784386 8.718156 7.449975 43 H 8.519365 9.748350 10.033694 9.152522 7.834435 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004966 5.503873 6.081090 0.000000 35 H 9.855034 7.875624 6.994369 4.191257 0.000000 36 H 8.646498 6.864667 4.863686 3.962583 5.180588 37 H 6.621879 9.745303 9.770699 5.004186 7.561211 38 H 4.582916 11.781664 11.257168 6.903992 8.592407 39 H 2.675719 14.045223 13.147584 9.022987 9.919998 40 H 2.676319 13.173744 11.220507 8.446089 7.760099 41 H 4.595836 10.704771 8.914400 6.102945 5.947968 42 H 11.093315 5.195741 2.573333 4.785473 6.273271 43 H 11.398787 4.810917 3.530604 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591574 2.279652 0.000000 39 H 8.314384 4.705795 2.453752 0.000000 40 H 6.591369 6.321153 4.956601 4.303256 0.000000 41 H 4.195529 4.776352 4.296313 4.955367 2.475280 42 H 2.491681 7.491128 8.824411 10.690394 8.998548 43 H 3.228089 6.971484 8.519748 10.598531 9.611423 41 42 43 41 H 0.000000 42 H 6.658479 0.000000 43 H 7.237104 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199088654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857595174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2337 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001223 -0.000000281 -0.000000161 2 9 -0.000000294 -0.000001684 0.000000040 3 9 -0.000001258 0.000001156 0.000000245 4 8 0.000001065 0.000000543 -0.000000235 5 1 0.000001169 0.000000759 -0.000000071 6 7 0.000000061 0.000002119 -0.000000244 7 7 0.000001038 0.000001400 0.000000047 8 7 0.000000234 0.000001681 -0.000000170 9 7 0.000000039 -0.000000131 0.000000018 10 7 -0.000000888 -0.000001952 0.000000102 11 6 0.000000556 0.000001670 0.000000074 12 6 -0.000000404 0.000002038 0.000000125 13 6 0.000000255 0.000001654 -0.000000153 14 6 0.000000509 0.000001075 -0.000000007 15 6 -0.000000425 0.000000250 -0.000000072 16 6 0.000000079 -0.000000435 0.000000080 17 6 -0.000000450 -0.000000897 0.000000056 18 6 -0.000001412 -0.000001064 0.000000117 19 6 -0.000001312 0.000000066 0.000000088 20 6 -0.000001023 0.000000280 0.000000079 21 6 0.000000001 0.000000503 0.000000049 22 6 0.000000472 0.000000055 0.000000011 23 6 0.000001251 -0.000000723 -0.000000110 24 6 0.000000519 -0.000000535 -0.000000052 25 6 0.000000199 -0.000000844 -0.000000006 26 6 0.000000662 -0.000001234 -0.000000087 27 6 0.000000336 -0.000001579 0.000000006 28 6 -0.000000328 -0.000001478 -0.000000023 29 6 -0.000000805 -0.000001002 0.000000062 30 6 -0.000000542 -0.000000867 0.000000044 31 6 -0.000000845 -0.000001663 0.000000238 32 1 0.000001006 0.000001449 -0.000000122 33 1 -0.000000771 0.000002387 0.000000018 34 1 0.000000580 -0.000000585 -0.000000019 35 1 -0.000001644 -0.000001307 0.000000126 36 1 -0.000000430 0.000000916 -0.000000014 37 1 0.000001655 -0.000001053 -0.000000153 38 1 0.000001239 -0.000001258 -0.000000093 39 1 0.000000716 -0.000001767 -0.000000042 40 1 -0.000001438 -0.000001030 0.000000166 41 1 -0.000000911 -0.000000535 0.000000111 42 1 -0.000000325 0.000001878 0.000000009 43 1 0.000000643 0.000002026 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000884 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 0.000000070 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.49033172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53398 0.46602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000063 0.000004 NO Predicted change in Energy=-4.761589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728588 5.240409 7.314382 2 9 0 -1.080635 8.017030 3.886926 3 9 0 3.943587 9.708310 4.068828 4 8 0 3.113811 5.632464 4.849656 5 1 0 3.281624 5.418359 3.910229 6 7 0 5.204511 7.488167 0.927176 7 7 0 4.348051 6.049858 2.433603 8 7 0 4.956682 7.084304 3.061671 9 7 0 2.067627 7.504434 8.474068 10 7 0 -0.542134 9.411703 15.373030 11 6 0 4.520790 6.341019 1.156804 12 6 0 5.456261 7.929075 2.149087 13 6 0 4.961085 7.153314 4.512964 14 6 0 3.563054 6.915956 5.054276 15 6 0 2.450650 8.030456 4.956266 16 6 0 1.092893 7.559603 4.618184 17 6 0 0.153861 8.435497 4.211301 18 6 0 0.396571 9.854016 4.352530 19 6 0 1.686333 10.264953 4.332863 20 6 0 2.694045 9.394441 4.473599 21 6 0 3.120387 7.537282 6.307375 22 6 0 2.339090 6.871215 7.369665 23 6 0 1.068027 5.464934 8.880154 24 6 0 1.346588 6.719948 9.346405 25 6 0 0.942618 7.281769 10.650072 26 6 0 0.409559 6.470488 11.659732 27 6 0 0.023960 7.013124 12.874821 28 6 0 0.173816 8.386751 13.098876 29 6 0 0.711892 9.207149 12.101318 30 6 0 1.091879 8.653209 10.888956 31 6 0 -0.222038 8.953552 14.356591 32 1 0 4.140606 5.702626 0.372687 33 1 0 5.982629 8.833467 2.414494 34 1 0 0.856278 6.508199 4.715112 35 1 0 -0.442639 10.492076 4.624737 36 1 0 3.766556 8.309387 6.712130 37 1 0 0.510195 4.672858 9.357703 38 1 0 0.301827 5.402411 11.507367 39 1 0 -0.386469 6.377738 13.651166 40 1 0 0.828614 10.270469 12.277037 41 1 0 1.508932 9.282346 10.111906 42 1 0 5.361578 8.118951 4.807361 43 1 0 5.603860 6.362682 4.907892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229609 0.000000 3 F 5.949956 5.304368 0.000000 4 O 2.854369 4.919998 4.232109 0.000000 5 H 3.745911 5.077690 4.343620 0.978021 0.000000 6 N 7.611232 6.967271 4.048326 4.816691 4.108553 7 N 5.598107 5.954204 4.027633 2.744973 1.927818 8 N 5.648548 6.164431 2.987664 2.949730 2.510228 9 N 2.566247 5.587143 5.270904 4.211310 5.162763 10 N 9.354019 11.582990 12.165305 11.763927 12.726497 11 C 6.850073 6.452793 4.489065 4.014822 3.157243 12 C 6.914097 6.764527 3.023122 4.249067 3.759570 13 C 4.685743 6.135170 2.785779 2.416355 2.488765 14 C 3.358691 4.913137 2.985491 1.375151 1.905477 15 C 3.723768 3.689666 2.414871 2.490284 2.933899 16 C 3.612790 2.338418 3.611813 2.802062 3.142717 17 C 4.724136 1.343247 4.000297 4.126232 4.356222 18 C 5.642003 2.402799 3.561325 5.045000 5.309822 19 C 5.842712 3.592788 2.339821 4.874908 5.119868 20 C 5.124270 4.060746 1.350447 3.803958 4.058555 21 C 2.868238 4.872095 3.225231 2.398608 3.203458 22 C 1.742210 5.013669 4.638862 2.912927 3.868703 23 C 1.714175 6.005186 7.030217 4.523076 5.440803 24 C 2.542454 6.113897 6.597539 4.952418 5.915277 25 C 3.988950 7.097485 7.629331 6.409299 7.373515 26 C 4.704785 8.064055 8.977453 7.375120 8.331298 27 C 6.080029 9.110994 10.008647 8.709574 9.670551 28 C 6.765881 9.304319 9.874181 9.180375 10.144015 29 C 6.299480 8.491511 8.672710 8.434108 9.383623 30 C 4.982989 7.358869 7.467236 7.048848 7.997617 31 C 8.196650 10.546475 11.124753 10.608455 11.571504 32 H 7.363328 6.705796 5.453970 4.593744 3.651419 33 H 7.417265 7.261151 2.767646 4.940299 4.603869 34 H 3.020666 2.591157 4.493314 2.425173 2.778108 35 H 6.287163 2.660311 4.490245 6.026172 6.334292 36 H 3.732914 5.618051 2.995892 3.325779 4.055102 37 H 2.445762 6.606332 8.069458 5.293594 6.157236 38 H 4.432044 8.174261 9.334615 7.230857 8.160634 39 H 6.776564 9.925197 11.030109 9.501262 10.452807 40 H 7.123159 8.894783 8.797372 9.049818 9.978161 41 H 4.920533 6.859829 6.528995 6.602163 7.518885 42 H 5.269704 6.508432 2.254372 3.352143 3.524806 43 H 4.697704 6.961444 3.828024 2.595564 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618409 6.149568 0.000000 10 N 15.665459 14.235332 13.682957 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400109 12 C 1.323194 2.200122 1.340159 7.188083 14.596287 13 C 3.609606 2.432523 1.452940 4.917899 12.382519 14 C 4.478254 2.869542 2.437420 3.778569 11.382355 15 C 4.910335 3.726490 3.280989 3.577476 10.925821 16 C 5.525762 4.200926 4.192554 3.977560 11.034958 17 C 6.098522 5.142248 5.120006 4.764510 11.225933 18 C 6.359762 5.811032 5.489283 5.029913 11.069246 19 C 5.629105 5.334694 4.735783 4.991536 11.295104 20 C 4.744832 4.252476 3.528427 4.468588 11.369729 21 C 5.769968 4.327320 3.756563 2.409137 9.955582 22 C 7.077919 5.392148 5.045395 1.301677 8.877464 23 C 9.189877 7.256632 7.183227 2.307307 7.767048 24 C 9.292854 7.566018 7.256956 1.377057 6.865350 25 C 10.617958 8.979139 8.586940 2.459719 5.389568 26 C 11.798940 10.040424 9.745756 3.737204 4.831671 27 C 13.031117 11.342164 10.983385 4.876945 3.509229 28 C 13.200970 11.689027 11.194537 5.074825 2.595166 29 C 12.165524 10.800687 10.209796 4.230153 3.509775 30 C 10.840116 9.427252 8.869305 2.846657 4.832414 31 C 14.558295 13.094838 12.565367 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554304 16.146070 33 H 2.151143 3.228109 2.128609 7.335666 14.520004 34 H 5.849437 4.196169 4.458595 4.073033 11.134501 35 H 7.388215 6.890942 6.573336 5.481312 10.802911 36 H 6.017292 4.873336 4.030271 2.576574 9.736072 37 H 10.051684 8.035447 8.076282 3.350257 7.729697 38 H 11.845975 9.956119 9.789087 4.091143 5.632943 39 H 13.942455 12.180185 11.882168 5.839040 3.491989 40 H 12.478342 11.273561 10.588464 4.862991 3.493079 41 H 10.061593 8.801473 8.150104 2.481054 5.648276 42 H 3.934259 3.308037 2.069268 4.967141 12.172033 43 H 4.155995 2.792314 2.085212 5.150355 12.513548 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517843 0.000000 15 C 4.644953 4.113907 2.695957 1.577707 0.000000 16 C 5.021611 5.027119 3.890894 2.589624 1.476314 17 C 5.725981 5.711798 4.984416 3.826514 2.448319 18 C 6.289912 5.844742 5.306064 4.376215 2.812313 19 C 5.789539 4.943436 4.520923 3.906188 2.442497 20 C 4.864310 3.896214 3.188051 2.689842 1.467196 21 C 5.469968 4.785517 2.599137 1.467057 1.586589 22 C 6.606101 6.171731 3.887825 2.619374 2.679698 23 C 8.505247 8.404514 6.089244 4.792491 4.887786 24 C 8.791399 8.375726 6.050996 4.834616 4.712717 25 C 10.188742 9.646695 7.336803 6.189785 5.937518 26 C 11.279649 10.865038 8.500526 7.333146 7.178859 27 C 12.569214 12.057787 9.711618 8.584612 8.344298 28 C 12.872229 12.166000 9.907432 8.852444 8.462448 29 C 11.937537 11.099072 8.936274 7.939741 7.447124 30 C 10.574424 9.795791 7.607478 6.570255 6.118080 31 C 14.267239 13.502436 11.269544 10.247525 9.816388 32 H 1.080243 3.137454 4.463134 4.870627 5.411463 33 H 3.151357 1.079550 2.875767 4.061974 4.424964 34 H 5.110592 5.455567 4.160106 2.758248 2.217531 35 H 7.341217 6.891649 6.352957 5.386902 3.813214 36 H 5.941800 4.880686 2.756762 2.175211 2.211893 37 H 9.280214 9.329022 7.030973 5.733316 5.866129 38 H 11.216719 10.978598 8.584639 7.387070 7.378414 39 H 13.423548 12.993921 10.616243 9.476019 9.294193 40 H 12.358492 11.378603 9.331388 8.420107 7.825749 41 H 9.895279 8.989952 6.913632 5.949693 5.388385 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092806 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339060 0.000000 21 C 2.639052 3.741736 4.075272 3.659973 2.644531 22 C 3.097988 4.146982 4.666217 4.600621 3.857443 23 C 4.748962 5.608755 6.341472 6.640809 6.123944 24 C 4.808893 5.543915 5.971908 6.149641 5.719510 25 C 6.040152 6.588702 6.824489 7.025641 6.758676 26 C 7.157969 7.707513 8.052554 8.349319 8.087577 27 C 8.343459 8.780467 8.991048 9.289937 9.131296 28 C 8.570356 8.887731 8.871361 9.091663 9.042256 29 C 7.671822 7.947277 7.782131 7.900467 7.883280 30 C 6.365418 6.746729 6.682084 6.777422 6.653809 31 C 9.925154 10.165460 10.063535 10.287700 10.313654 32 H 5.546275 6.172332 6.862287 6.520834 5.704342 33 H 5.512576 6.112400 6.000128 4.918074 3.920380 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395635 4.394358 3.716514 2.708993 37 H 5.579952 6.385129 7.204794 7.609457 7.135616 38 H 7.262238 7.902789 8.427185 8.776940 8.434033 39 H 9.229306 9.676641 9.958026 10.307169 10.139912 40 H 8.128755 8.299307 7.947194 7.990345 8.070991 41 H 5.772514 6.113142 5.893603 5.864668 5.762601 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721054 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451735 6.309446 5.209053 4.270207 2.794402 29 C 6.493002 5.522037 4.950444 3.765442 2.422073 30 C 5.133325 4.137203 3.768415 2.486330 1.400069 31 C 8.829920 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319068 9.048438 9.453522 10.878670 33 H 5.002704 6.455968 8.792331 8.602977 9.779275 34 H 2.953050 3.062216 4.298932 4.661986 5.985785 35 H 4.925163 5.327596 6.757428 6.302731 6.966323 36 H 1.085130 2.130340 4.480324 3.914328 4.953586 37 H 4.931787 3.482804 1.080098 2.211393 2.943403 38 H 6.288232 4.840289 2.737374 2.738099 2.162765 39 H 8.220332 6.865089 5.070634 4.653125 3.404455 40 H 6.954092 6.157821 5.889762 4.632829 3.404753 41 H 4.485142 3.744676 4.035374 2.679223 2.147707 42 H 2.758862 4.154237 6.485833 6.219347 7.373287 43 H 3.083160 4.120395 6.095786 6.160552 7.452820 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227529 13.597640 12.712141 11.339867 33 H 11.050665 12.175295 12.169547 11.034258 9.786135 34 H 6.959076 8.217577 8.618713 7.865190 6.540102 35 H 8.148040 8.965752 8.753481 7.673541 6.706460 36 H 6.255377 7.325714 7.328321 6.259416 4.971719 37 H 2.922489 4.252457 5.282284 5.303574 4.304217 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736372 9.784365 8.718117 7.449937 43 H 8.519374 9.748350 10.033666 9.152471 7.834387 31 32 33 34 35 31 C 0.000000 32 H 15.005024 0.000000 33 H 13.458305 4.167036 0.000000 34 H 10.005030 5.503854 6.081051 0.000000 35 H 9.855186 7.875589 6.994299 4.191256 0.000000 36 H 8.646479 6.864667 4.863672 3.962585 5.180604 37 H 6.621887 9.745297 9.770687 5.004188 7.561227 38 H 4.582915 11.781657 11.257175 6.903978 8.592410 39 H 2.675720 14.045220 13.147578 9.022999 9.920048 40 H 2.676320 13.173762 11.220454 8.446192 7.760340 41 H 4.595836 10.704788 8.914348 6.103052 5.948201 42 H 11.093291 5.195741 2.573334 4.785474 6.273277 43 H 11.398754 4.810911 3.530620 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591597 2.279632 0.000000 39 H 8.314392 4.705790 2.453751 0.000000 40 H 6.591322 6.321167 4.956600 4.303257 0.000000 41 H 4.195473 4.776367 4.296313 4.955366 2.475279 42 H 2.491688 7.491133 8.824440 10.690405 8.998491 43 H 3.228099 6.971495 8.519785 10.598543 9.611351 41 42 43 41 H 0.000000 42 H 6.658421 0.000000 43 H 7.237033 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259047 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191132469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8849639175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000015 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2661 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2499 2426. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001446 -0.000000221 -0.000000083 2 9 -0.000000260 -0.000001623 0.000000012 3 9 -0.000001117 0.000001158 -0.000000022 4 8 0.000001136 0.000000869 0.000000113 5 1 0.000001256 0.000000811 -0.000000209 6 7 -0.000000263 0.000002006 0.000000299 7 7 0.000000801 0.000001441 -0.000000324 8 7 0.000000164 0.000001916 0.000000073 9 7 0.000000135 -0.000000205 -0.000000117 10 7 -0.000001030 -0.000001981 0.000000052 11 6 0.000000684 0.000001400 -0.000000272 12 6 0.000000123 0.000002148 -0.000000046 13 6 0.000000191 0.000001773 0.000000005 14 6 0.000000017 0.000000355 -0.000000121 15 6 -0.000000119 0.000000506 0.000000121 16 6 -0.000000068 -0.000000555 -0.000000008 17 6 -0.000000453 -0.000001095 0.000000154 18 6 -0.000001150 -0.000000734 0.000000140 19 6 -0.000001816 -0.000000132 0.000000132 20 6 -0.000001008 0.000000362 0.000000179 21 6 0.000000104 0.000000644 -0.000000193 22 6 0.000000284 0.000000139 -0.000000005 23 6 0.000001145 -0.000000743 -0.000000104 24 6 0.000000481 -0.000000582 -0.000000042 25 6 0.000000191 -0.000000927 0.000000034 26 6 0.000000685 -0.000001197 -0.000000007 27 6 0.000000402 -0.000001414 -0.000000061 28 6 -0.000000490 -0.000001427 0.000000085 29 6 -0.000000898 -0.000001181 0.000000109 30 6 -0.000000594 -0.000000746 0.000000082 31 6 -0.000000500 -0.000001716 0.000000108 32 1 0.000000983 0.000001427 -0.000000135 33 1 -0.000000700 0.000002380 0.000000039 34 1 0.000000589 -0.000000580 -0.000000062 35 1 -0.000001641 -0.000001340 0.000000153 36 1 -0.000000355 0.000000857 0.000000093 37 1 0.000001599 -0.000001052 -0.000000099 38 1 0.000001288 -0.000001325 -0.000000119 39 1 0.000000734 -0.000001781 -0.000000027 40 1 -0.000001470 -0.000001009 0.000000151 41 1 -0.000000909 -0.000000532 0.000000063 42 1 -0.000000315 0.000001903 -0.000000020 43 1 0.000000717 0.000002005 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000061 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities 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= -1.50D-10 DEPred=-4.76D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.74584162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68222 0.31778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.729565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728615 5.240395 7.314393 2 9 0 -1.080629 8.017068 3.886963 3 9 0 3.943610 9.708303 4.068837 4 8 0 3.113801 5.632460 4.849648 5 1 0 3.281608 5.418359 3.910219 6 7 0 5.204491 7.488168 0.927166 7 7 0 4.348029 6.049857 2.433590 8 7 0 4.956673 7.084294 3.061660 9 7 0 2.067635 7.504428 8.474067 10 7 0 -0.542182 9.411712 15.373005 11 6 0 4.520762 6.341024 1.156792 12 6 0 5.456255 7.929066 2.149078 13 6 0 4.961087 7.153295 4.512953 14 6 0 3.563057 6.915947 5.054273 15 6 0 2.450663 8.030460 4.956279 16 6 0 1.092899 7.559620 4.618207 17 6 0 0.153873 8.435523 4.211331 18 6 0 0.396597 9.854039 4.352559 19 6 0 1.686362 10.264965 4.332885 20 6 0 2.694068 9.394444 4.473614 21 6 0 3.120405 7.537270 6.307379 22 6 0 2.339106 6.871206 7.369669 23 6 0 1.068048 5.464923 8.880161 24 6 0 1.346599 6.719942 9.346406 25 6 0 0.942618 7.281766 10.650068 26 6 0 0.409602 6.470479 11.659746 27 6 0 0.023991 7.013118 12.874829 28 6 0 0.173793 8.386754 13.098861 29 6 0 0.711827 9.207159 12.101286 30 6 0 1.091826 8.653216 10.888930 31 6 0 -0.222074 8.953559 14.356570 32 1 0 4.140567 5.702639 0.372673 33 1 0 5.982633 8.833451 2.414487 34 1 0 0.856275 6.508218 4.715135 35 1 0 -0.442606 10.492107 4.624770 36 1 0 3.766586 8.309365 6.712134 37 1 0 0.510217 4.672848 9.357712 38 1 0 0.301916 5.402395 11.507398 39 1 0 -0.386405 6.377728 13.651188 40 1 0 0.828507 10.270487 12.276987 41 1 0 1.508847 9.282358 10.111866 42 1 0 5.361590 8.118927 4.807353 43 1 0 5.603857 6.362655 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949960 5.304369 0.000000 4 O 2.854368 4.919995 4.232108 0.000000 5 H 3.745911 5.077690 4.343619 0.978021 0.000000 6 N 7.611232 6.967271 4.048322 4.816690 4.108551 7 N 5.598106 5.954204 4.027631 2.744973 1.927817 8 N 5.648545 6.164431 2.987662 2.949729 2.510226 9 N 2.566247 5.587119 5.270901 4.211311 5.162763 10 N 9.354017 11.582923 12.165299 11.763927 12.726496 11 C 6.850074 6.452793 4.489062 4.014822 3.157242 12 C 6.914096 6.764528 3.023120 4.249067 3.759569 13 C 4.685736 6.135169 2.785779 2.416354 2.488763 14 C 3.358688 4.913136 2.985491 1.375151 1.905477 15 C 3.723776 3.689666 2.414871 2.490285 2.933902 16 C 3.612805 2.338418 3.611813 2.802062 3.142720 17 C 4.724156 1.343247 4.000297 4.126231 4.356222 18 C 5.642024 2.402798 3.561325 5.044999 5.309822 19 C 5.842729 3.592788 2.339821 4.874908 5.119868 20 C 5.124279 4.060746 1.350447 3.803958 4.058555 21 C 2.868238 4.872095 3.225232 2.398608 3.203458 22 C 1.742210 5.013665 4.638863 2.912927 3.868704 23 C 1.714175 6.005188 7.030218 4.523075 5.440803 24 C 2.542454 6.113877 6.597538 4.952418 5.915277 25 C 3.988950 7.097450 7.629327 6.409299 7.373515 26 C 4.704784 8.064049 8.977450 7.375120 8.331298 27 C 6.080029 9.110974 10.008643 8.709573 9.670551 28 C 6.765880 9.304263 9.874176 9.180375 10.144014 29 C 6.299478 8.491426 8.672705 8.434109 9.383622 30 C 4.982987 7.358790 7.467231 7.048848 7.997615 31 C 8.196648 10.546412 11.124748 10.608455 11.571503 32 H 7.363331 6.705796 5.453967 4.593744 3.651419 33 H 7.417263 7.261153 2.767645 4.940299 4.603869 34 H 3.020677 2.591157 4.493315 2.425173 2.778114 35 H 6.287189 2.660310 4.490245 6.026173 6.334293 36 H 3.732910 5.618053 2.995895 3.325778 4.055102 37 H 2.445763 6.606337 8.069460 5.293594 6.157237 38 H 4.432044 8.174287 9.334611 7.230854 8.160634 39 H 6.776564 9.925195 11.030105 9.501261 10.452808 40 H 7.123157 8.894673 8.797366 9.049819 9.978159 41 H 4.920531 6.859721 6.528990 6.602164 7.518883 42 H 5.269696 6.508432 2.254371 3.352143 3.524804 43 H 4.697691 6.961443 3.828023 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618409 6.149570 0.000000 10 N 15.665457 14.235333 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400106 12 C 1.323194 2.200122 1.340159 7.188084 14.596292 13 C 3.609606 2.432523 1.452939 4.917904 12.382534 14 C 4.478254 2.869543 2.437420 3.778570 11.382357 15 C 4.910336 3.726492 3.280991 3.577465 10.925802 16 C 5.525765 4.200929 4.192556 3.977539 11.034918 17 C 6.098522 5.142248 5.120005 4.764488 11.225881 18 C 6.359757 5.811029 5.489281 5.029898 11.069199 19 C 5.629099 5.334692 4.735781 4.991526 11.295074 20 C 4.744830 4.252476 3.528426 4.468580 11.369711 21 C 5.769967 4.327320 3.756562 2.409137 9.955584 22 C 7.077918 5.392148 5.045395 1.301677 8.877464 23 C 9.189876 7.256632 7.183226 2.307307 7.767046 24 C 9.292852 7.566018 7.256957 1.377057 6.865349 25 C 10.617956 8.979139 8.586942 2.459720 5.389567 26 C 11.798937 10.040422 9.745753 3.737201 4.831670 27 C 13.031113 11.342163 10.983384 4.876943 3.509229 28 C 13.200968 11.689027 11.194542 5.074826 2.595166 29 C 12.165522 10.800689 10.209805 4.230156 3.509776 30 C 10.840115 9.427254 8.869313 2.846661 4.832414 31 C 14.558292 13.094838 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146062 33 H 2.151143 3.228110 2.128609 7.335668 14.520013 34 H 5.849444 4.196175 4.458599 4.073009 11.134458 35 H 7.388209 6.890939 6.573334 5.481298 10.802857 36 H 6.017291 4.873335 4.030269 2.576580 9.736084 37 H 10.051683 8.035448 8.076281 3.350257 7.729691 38 H 11.845970 9.956115 9.789078 4.091137 5.632943 39 H 13.942451 12.180184 11.882165 5.839037 3.491988 40 H 12.478341 11.273564 10.588478 4.862995 3.493080 41 H 10.061591 8.801474 8.150117 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967146 12.172051 43 H 4.155995 2.792314 2.085212 5.150365 12.513575 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612585 1.517844 0.000000 15 C 4.644955 4.113908 2.695957 1.577709 0.000000 16 C 5.021615 5.027122 3.890894 2.589624 1.476314 17 C 5.725981 5.711799 4.984415 3.826513 2.448319 18 C 6.289908 5.844740 5.306064 4.376215 2.812313 19 C 5.789535 4.943433 4.520922 3.906189 2.442497 20 C 4.864309 3.896214 3.188051 2.689843 1.467196 21 C 5.469968 4.785516 2.599136 1.467057 1.586588 22 C 6.606101 6.171731 3.887825 2.619373 2.679696 23 C 8.505247 8.404513 6.089242 4.792490 4.887786 24 C 8.791398 8.375726 6.050999 4.834616 4.712710 25 C 10.188739 9.646696 7.336810 6.189785 5.937506 26 C 11.279647 10.865035 8.500523 7.333143 7.178853 27 C 12.569211 12.057786 9.711619 8.584610 8.344289 28 C 12.872225 12.166003 9.907443 8.852445 8.462431 29 C 11.937532 11.099080 8.936295 7.939745 7.447100 30 C 10.574420 9.795797 7.607498 6.570259 6.118056 31 C 14.267235 13.502440 11.269557 10.247527 9.816370 32 H 1.080243 3.137455 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875768 4.061975 4.424965 34 H 5.110599 5.455572 4.160106 2.758247 2.217531 35 H 7.341212 6.891647 6.352957 5.386904 3.813215 36 H 5.941799 4.880686 2.756761 2.175211 2.211893 37 H 9.280214 9.329022 7.030971 5.733315 5.866131 38 H 11.216717 10.978590 8.584625 7.387063 7.378414 39 H 13.423546 12.993917 10.616239 9.476016 9.294188 40 H 12.358487 11.378614 9.331417 8.420113 7.825720 41 H 9.895274 8.989963 6.913660 5.949700 5.388353 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904378 3.175905 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346115 1.339061 0.000000 21 C 2.639050 3.741736 4.075276 3.659977 2.644533 22 C 3.097982 4.146979 4.666218 4.600624 3.857443 23 C 4.748961 5.608757 6.341480 6.640816 6.123947 24 C 4.808876 5.543899 5.971899 6.149636 5.719505 25 C 6.040127 6.588673 6.824466 7.025627 6.758666 26 C 7.157960 7.707508 8.052554 8.349319 8.087573 27 C 8.343444 8.780451 8.991038 9.289930 9.131289 28 C 8.570321 8.887687 8.871322 9.091638 9.042240 29 C 7.671771 7.947209 7.782068 7.900426 7.883256 30 C 6.365369 6.746664 6.682025 6.777384 6.653786 31 C 9.925117 10.165411 10.063491 10.287671 10.313636 32 H 5.546279 6.172332 6.862283 6.520830 5.704340 33 H 5.512579 6.112401 6.000127 4.918072 3.920380 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395638 4.394364 3.716521 2.708997 37 H 5.579954 6.385135 7.204804 7.609466 7.135621 38 H 7.262247 7.902808 8.427207 8.776954 8.434036 39 H 9.229300 9.676639 9.958029 10.307170 10.139909 40 H 8.128692 8.299219 7.947109 7.990289 8.070961 41 H 5.772446 6.113052 5.893517 5.864610 5.762569 42 H 4.309330 5.251266 5.279073 4.282278 2.975567 43 H 4.676042 5.872332 6.293941 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705395 4.229605 32 H 6.295024 7.319068 9.048439 9.453520 10.878666 33 H 5.002703 6.455968 8.792330 8.602978 9.779278 34 H 2.953045 3.062206 4.298925 4.661965 5.985755 35 H 4.925169 5.327600 6.757441 6.302724 6.966301 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035370 2.679222 2.147706 42 H 2.758861 4.154237 6.485832 6.219350 7.373294 43 H 3.083159 4.120396 6.095783 6.160559 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227527 13.597633 12.712131 11.339858 33 H 11.050662 12.175294 12.169553 11.034271 9.786146 34 H 6.959063 8.217557 8.618675 7.865137 6.540049 35 H 8.148045 8.965744 8.753438 7.673467 6.706392 36 H 6.255374 7.325714 7.328331 6.259436 4.971740 37 H 2.922492 4.252458 5.282280 5.303567 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736373 9.784379 8.718142 7.449961 43 H 8.519372 9.748354 10.033687 9.152506 7.834420 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458312 4.167036 0.000000 34 H 10.004989 5.503863 6.081056 0.000000 35 H 9.855136 7.875583 6.994297 4.191257 0.000000 36 H 8.646491 6.864667 4.863672 3.962581 5.180613 37 H 6.621882 9.745298 9.770687 5.004184 7.561242 38 H 4.582915 11.781659 11.257163 6.903984 8.592441 39 H 2.675719 14.045219 13.147573 9.022989 9.920056 40 H 2.676319 13.173750 11.220473 8.446127 7.760237 41 H 4.595836 10.704776 8.914367 6.102984 5.948100 42 H 11.093307 5.195741 2.573334 4.785473 6.273278 43 H 11.398779 4.810911 3.530619 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279644 0.000000 39 H 8.314387 4.705793 2.453752 0.000000 40 H 6.591351 6.321159 4.956601 4.303256 0.000000 41 H 4.195507 4.776358 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824424 10.690400 8.998527 43 H 3.228096 6.971491 8.519767 10.598540 9.611399 41 42 43 41 H 0.000000 42 H 6.658458 0.000000 43 H 7.237080 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196990216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855496772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000010 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3426. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3426. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001311 -0.000000262 -0.000000113 2 9 -0.000000248 -0.000001640 0.000000068 3 9 -0.000001186 0.000001145 0.000000058 4 8 0.000001073 0.000000670 -0.000000079 5 1 0.000001180 0.000000785 -0.000000140 6 7 0.000000013 0.000001993 -0.000000022 7 7 0.000000731 0.000001513 -0.000000132 8 7 0.000000304 0.000001746 -0.000000027 9 7 0.000000074 -0.000000132 0.000000023 10 7 -0.000000960 -0.000001945 0.000000142 11 6 0.000000691 0.000001593 -0.000000109 12 6 -0.000000241 0.000002089 -0.000000034 13 6 0.000000231 0.000001706 -0.000000010 14 6 0.000000300 0.000000804 -0.000000040 15 6 -0.000000169 0.000000275 0.000000030 16 6 -0.000000017 -0.000000506 0.000000005 17 6 -0.000000569 -0.000000965 0.000000026 18 6 -0.000001255 -0.000000791 0.000000135 19 6 -0.000001525 -0.000000219 0.000000185 20 6 -0.000001067 0.000000476 0.000000062 21 6 0.000000052 0.000000581 0.000000003 22 6 0.000000395 0.000000080 -0.000000087 23 6 0.000001200 -0.000000702 -0.000000098 24 6 0.000000484 -0.000000607 -0.000000023 25 6 0.000000214 -0.000000883 -0.000000018 26 6 0.000000670 -0.000001231 -0.000000025 27 6 0.000000379 -0.000001472 -0.000000016 28 6 -0.000000414 -0.000001407 0.000000097 29 6 -0.000000876 -0.000001110 0.000000132 30 6 -0.000000569 -0.000000796 0.000000064 31 6 -0.000000655 -0.000001756 -0.000000005 32 1 0.000001003 0.000001446 -0.000000117 33 1 -0.000000733 0.000002357 0.000000036 34 1 0.000000585 -0.000000650 -0.000000053 35 1 -0.000001638 -0.000001347 0.000000185 36 1 -0.000000400 0.000000909 0.000000038 37 1 0.000001647 -0.000001046 -0.000000138 38 1 0.000001238 -0.000001280 -0.000000109 39 1 0.000000715 -0.000001776 -0.000000055 40 1 -0.000001430 -0.000001031 0.000000153 41 1 -0.000000902 -0.000000533 0.000000097 42 1 -0.000000313 0.000001894 0.000000003 43 1 0.000000677 0.000002023 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities 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= 9.09D-13 DEPred=-1.73D-11 R=-5.26D-02 Trust test=-5.26D-02 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.07811796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 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2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A25 2.11333 -0.00000 0.00000 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0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.241259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728604 5.240403 7.314386 2 9 0 -1.080643 8.017049 3.886969 3 9 0 3.943584 9.708303 4.068801 4 8 0 3.113807 5.632461 4.849651 5 1 0 3.281613 5.418360 3.910222 6 7 0 5.204522 7.488162 0.927170 7 7 0 4.348035 6.049864 2.433593 8 7 0 4.956681 7.084300 3.061663 9 7 0 2.067632 7.504432 8.474065 10 7 0 -0.542163 9.411709 15.373012 11 6 0 4.520783 6.341023 1.156795 12 6 0 5.456278 7.929063 2.149082 13 6 0 4.961086 7.153307 4.512957 14 6 0 3.563055 6.915952 5.054271 15 6 0 2.450655 8.030455 4.956268 16 6 0 1.092892 7.559608 4.618197 17 6 0 0.153858 8.435508 4.211333 18 6 0 0.396576 9.854026 4.352570 19 6 0 1.686338 10.264955 4.332886 20 6 0 2.694051 9.394440 4.473600 21 6 0 3.120395 7.537277 6.307374 22 6 0 2.339099 6.871212 7.369665 23 6 0 1.068038 5.464930 8.880156 24 6 0 1.346595 6.719946 9.346403 25 6 0 0.942619 7.281769 10.650068 26 6 0 0.409577 6.470486 11.659735 27 6 0 0.023971 7.013123 12.874821 28 6 0 0.173804 8.386754 13.098865 29 6 0 0.711863 9.207155 12.101300 30 6 0 1.091857 8.653213 10.888942 31 6 0 -0.222058 8.953557 14.356577 32 1 0 4.140590 5.702638 0.372676 33 1 0 5.982661 8.833445 2.414492 34 1 0 0.856276 6.508203 4.715119 35 1 0 -0.442628 10.492087 4.624795 36 1 0 3.766569 8.309379 6.712128 37 1 0 0.510208 4.672854 9.357706 38 1 0 0.301864 5.402406 11.507377 39 1 0 -0.386446 6.377736 13.651172 40 1 0 0.828567 10.270479 12.277012 41 1 0 1.508897 9.282352 10.111887 42 1 0 5.361580 8.118944 4.807354 43 1 0 5.603859 6.362674 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229610 0.000000 3 F 5.949965 5.304363 0.000000 4 O 2.854368 4.920003 4.232108 0.000000 5 H 3.745910 5.077697 4.343612 0.978021 0.000000 6 N 7.611239 6.967312 4.048313 4.816697 4.108559 7 N 5.598106 5.954214 4.027612 2.744974 1.927819 8 N 5.648547 6.164449 2.987655 2.949732 2.510231 9 N 2.566247 5.587115 5.270920 4.211310 5.162762 10 N 9.354017 11.582928 12.165323 11.763927 12.726495 11 C 6.850078 6.452820 4.489044 4.014826 3.157247 12 C 6.914102 6.764564 3.023121 4.249073 3.759576 13 C 4.685739 6.135177 2.785783 2.416355 2.488767 14 C 3.358689 4.913139 2.985494 1.375151 1.905476 15 C 3.723771 3.689667 2.414872 2.490283 2.933895 16 C 3.612793 2.338419 3.611810 2.802064 3.142717 17 C 4.724136 1.343247 4.000293 4.126236 4.356226 18 C 5.642000 2.402799 3.561324 5.045002 5.309825 19 C 5.842710 3.592786 2.339821 4.874907 5.119867 20 C 5.124274 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872090 3.225244 2.398608 3.203457 22 C 1.742210 5.013656 4.638875 2.912927 3.868702 23 C 1.714175 6.005169 7.030229 4.523075 5.440802 24 C 2.542454 6.113868 6.597554 4.952418 5.915276 25 C 3.988950 7.097445 7.629346 6.409298 7.373514 26 C 4.704784 8.064025 8.977469 7.375120 8.331297 27 C 6.080028 9.110956 10.008663 8.709573 9.670550 28 C 6.765880 9.304265 9.874198 9.180375 10.144014 29 C 6.299478 8.491446 8.672728 8.434108 9.383621 30 C 4.982988 7.358810 7.467254 7.048848 7.997615 31 C 8.196648 10.546416 11.124771 10.608454 11.571502 32 H 7.363334 6.705821 5.453944 4.593748 3.651423 33 H 7.417272 7.261196 2.767662 4.940306 4.603876 34 H 3.020673 2.591158 4.493310 2.425174 2.778107 35 H 6.287156 2.660313 4.490246 6.026172 6.334295 36 H 3.732912 5.618047 2.995914 3.325779 4.055102 37 H 2.445763 6.606315 8.069469 5.293594 6.157236 38 H 4.432043 8.174246 9.334628 7.230855 8.160633 39 H 6.776563 9.925165 11.030125 9.501261 10.452806 40 H 7.123158 8.894708 8.797391 9.049818 9.978159 41 H 4.920532 6.859760 6.529013 6.602163 7.518883 42 H 5.269699 6.508435 2.254381 3.352144 3.524807 43 H 4.697697 6.961451 3.828029 2.595566 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149570 0.000000 10 N 15.665465 14.235330 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400110 12 C 1.323194 2.200122 1.340159 7.188091 14.596297 13 C 3.609606 2.432524 1.452940 4.917900 12.382526 14 C 4.478259 2.869539 2.437421 3.778570 11.382357 15 C 4.910346 3.726483 3.280991 3.577472 10.925813 16 C 5.525784 4.200925 4.192562 3.977547 11.034933 17 C 6.098557 5.142254 5.120021 4.764485 11.225885 18 C 6.359798 5.811036 5.489297 5.029885 11.069193 19 C 5.629130 5.334692 4.735792 4.991517 11.295071 20 C 4.744842 4.252468 3.528429 4.468585 11.369722 21 C 5.769973 4.327317 3.756563 2.409137 9.955583 22 C 7.077924 5.392146 5.045396 1.301677 8.877464 23 C 9.189883 7.256632 7.183228 2.307307 7.767046 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617964 8.979137 8.586942 2.459719 5.389567 26 C 11.798945 10.040422 9.745756 3.737203 4.831670 27 C 13.031121 11.342162 10.983385 4.876944 3.509229 28 C 13.200976 11.689025 11.194540 5.074826 2.595166 29 C 12.165529 10.800685 10.209801 4.230155 3.509776 30 C 10.840122 9.427250 8.869309 2.846658 4.832414 31 C 14.558300 13.094836 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146067 33 H 2.151142 3.228109 2.128609 7.335677 14.520020 34 H 5.849455 4.196167 4.458601 4.073025 11.134481 35 H 7.388254 6.890947 6.573350 5.481274 10.802838 36 H 6.017296 4.873333 4.030270 2.576577 9.736078 37 H 10.051690 8.035448 8.076283 3.350258 7.729693 38 H 11.845979 9.956117 9.789084 4.091141 5.632942 39 H 13.942459 12.180184 11.882168 5.839039 3.491988 40 H 12.478348 11.273559 10.588470 4.862993 3.493080 41 H 10.061599 8.801470 8.150110 2.481057 5.648277 42 H 3.934258 3.308037 2.069268 4.967141 12.172040 43 H 4.155992 2.792322 2.085213 5.150356 12.513558 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644955 4.113920 2.695955 1.577706 0.000000 16 C 5.021622 5.027142 3.890896 2.589625 1.476315 17 C 5.726003 5.711832 4.984421 3.826515 2.448320 18 C 6.289933 5.844778 5.306068 4.376214 2.812313 19 C 5.789549 4.943464 4.520924 3.906186 2.442494 20 C 4.864309 3.896231 3.188052 2.689842 1.467197 21 C 5.469970 4.785523 2.599136 1.467058 1.586589 22 C 6.606103 6.171737 3.887824 2.619374 2.679697 23 C 8.505251 8.404520 6.089242 4.792491 4.887786 24 C 8.791402 8.375733 6.050996 4.834616 4.712714 25 C 10.188743 9.646702 7.336805 6.189786 5.937513 26 C 11.279651 10.865043 8.500525 7.333145 7.178856 27 C 12.569215 12.057793 9.711618 8.584611 8.344294 28 C 12.872230 12.166009 9.907436 8.852445 8.462440 29 C 11.937537 11.099083 8.936282 7.939743 7.447114 30 C 10.574424 9.795801 7.607485 6.570257 6.118070 31 C 14.267239 13.502445 11.269549 10.247527 9.816380 32 H 1.080243 3.137455 4.463136 4.870628 5.411463 33 H 3.151358 1.079550 2.875767 4.061984 4.424984 34 H 5.110600 5.455585 4.160107 2.758248 2.217531 35 H 7.341240 6.891686 6.352958 5.386899 3.813213 36 H 5.941801 4.880691 2.756760 2.175212 2.211894 37 H 9.280218 9.329028 7.030971 5.733316 5.866130 38 H 11.216721 10.978600 8.584633 7.387067 7.378413 39 H 13.423550 12.993925 10.616241 9.476019 9.294190 40 H 12.358491 11.378616 9.331399 8.420110 7.825738 41 H 9.895279 8.989964 6.913642 5.949696 5.388373 42 H 4.146629 2.666727 1.086057 2.177809 2.916075 43 H 3.904381 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741731 4.075264 3.659966 2.644532 22 C 3.097982 4.146970 4.666201 4.600610 3.857443 23 C 4.748957 5.608740 6.341456 6.640799 6.123945 24 C 4.808881 5.543890 5.971881 6.149624 5.719508 25 C 6.040136 6.588669 6.824452 7.025618 6.758672 26 C 7.157958 7.707490 8.052526 8.349301 8.087575 27 C 8.343445 8.780437 8.991013 9.289915 9.131293 28 C 8.570334 8.887688 8.871313 9.091633 9.042250 29 C 7.671794 7.947225 7.782074 7.900431 7.883271 30 C 6.365392 6.746680 6.682030 6.777388 6.653800 31 C 9.925131 10.165414 10.063483 10.287668 10.313646 32 H 5.546283 6.172350 6.862304 6.520840 5.704337 33 H 5.512605 6.112441 6.000174 4.918114 3.920408 34 H 1.082050 2.112272 3.396659 3.866302 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395630 4.394349 3.716508 2.708997 37 H 5.579948 6.385116 7.204779 7.609448 7.135618 38 H 7.262235 7.902777 8.427168 8.776929 8.434033 39 H 9.229295 9.676616 9.957997 10.307150 10.139910 40 H 8.128722 8.299248 7.947127 7.990302 8.070979 41 H 5.772481 6.113085 5.893539 5.864626 5.762589 42 H 4.309331 5.251269 5.279073 4.282276 2.975567 43 H 4.676045 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028328 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779552 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522038 4.950442 3.765441 2.422072 30 C 5.133327 4.137204 3.768413 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453524 10.878670 33 H 5.002714 6.455978 8.792339 8.602987 9.779286 34 H 2.953050 3.062213 4.298930 4.661978 5.985773 35 H 4.925150 5.327575 6.757405 6.302694 6.966273 36 H 1.085130 2.130340 4.480324 3.914330 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288230 4.840287 2.737375 2.738098 2.162765 39 H 8.220331 6.865088 5.070634 4.653124 3.404455 40 H 6.954096 6.157822 5.889760 4.632829 3.404753 41 H 4.485146 3.744678 4.035372 2.679222 2.147707 42 H 2.758859 4.154235 6.485831 6.219346 7.373288 43 H 3.083157 4.120393 6.095783 6.160552 7.452823 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227530 13.597639 12.712138 11.339864 33 H 11.050673 12.175305 12.169560 11.034275 9.786151 34 H 6.959070 8.217567 8.618696 7.865168 6.540080 35 H 8.148001 8.965703 8.753415 7.673463 6.706388 36 H 6.255377 7.325715 7.328326 6.259425 4.971728 37 H 2.922490 4.252456 5.282282 5.303570 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736371 9.784370 8.718126 7.449945 43 H 8.519372 9.748350 10.033673 9.152483 7.834398 31 32 33 34 35 31 C 0.000000 32 H 15.005021 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.005012 5.503859 6.081074 0.000000 35 H 9.855115 7.875610 6.994346 4.191257 0.000000 36 H 8.646485 6.864667 4.863681 3.962586 5.180590 37 H 6.621884 9.745301 9.770696 5.004187 7.561205 38 H 4.582915 11.781661 11.257178 6.903980 8.592384 39 H 2.675719 14.045222 13.147585 9.022994 9.920006 40 H 2.676319 13.173757 11.220475 8.446165 7.760249 41 H 4.595836 10.704783 8.914369 6.103025 5.948116 42 H 11.093297 5.195741 2.573333 4.785474 6.273274 43 H 11.398763 4.810916 3.530609 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591592 2.279636 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591335 6.321163 4.956601 4.303257 0.000000 41 H 4.195487 4.776363 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824433 10.690403 8.998505 43 H 3.228094 6.971492 8.519776 10.598541 9.611368 41 42 43 41 H 0.000000 42 H 6.658434 0.000000 43 H 7.237049 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194266007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852772636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000012 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3217 3153. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000000346 -0.000000172 2 9 -0.000000244 -0.000001676 0.000000035 3 9 -0.000001391 0.000001068 0.000000241 4 8 0.000001137 0.000000549 -0.000000280 5 1 0.000001198 0.000000808 -0.000000014 6 7 0.000000107 0.000002125 -0.000000214 7 7 0.000001063 0.000001384 0.000000011 8 7 0.000000137 0.000001708 -0.000000233 9 7 -0.000000050 -0.000000110 0.000000007 10 7 -0.000000890 -0.000001959 0.000000056 11 6 0.000000429 0.000001619 0.000000170 12 6 -0.000000299 0.000002044 0.000000190 13 6 0.000000249 0.000001706 -0.000000216 14 6 0.000000349 0.000000754 -0.000000110 15 6 -0.000000263 0.000000563 -0.000000024 16 6 -0.000000007 -0.000000432 0.000000095 17 6 -0.000000556 -0.000001058 0.000000100 18 6 -0.000001367 -0.000000987 0.000000115 19 6 -0.000001238 -0.000000031 0.000000035 20 6 -0.000000940 0.000000434 0.000000087 21 6 0.000000064 0.000000512 0.000000060 22 6 0.000000414 0.000000032 0.000000048 23 6 0.000001351 -0.000000673 -0.000000133 24 6 0.000000481 -0.000000531 -0.000000022 25 6 0.000000185 -0.000000793 -0.000000015 26 6 0.000000759 -0.000001213 -0.000000150 27 6 0.000000376 -0.000001583 0.000000069 28 6 -0.000000318 -0.000001559 -0.000000100 29 6 -0.000000850 -0.000000944 -0.000000014 30 6 -0.000000608 -0.000000976 -0.000000014 31 6 -0.000000892 -0.000001604 0.000000439 32 1 0.000000995 0.000001447 -0.000000141 33 1 -0.000000736 0.000002407 0.000000028 34 1 0.000000576 -0.000000596 -0.000000028 35 1 -0.000001676 -0.000001276 0.000000150 36 1 -0.000000390 0.000000899 -0.000000003 37 1 0.000001661 -0.000001047 -0.000000152 38 1 0.000001331 -0.000001280 -0.000000059 39 1 0.000000786 -0.000001772 0.000000000 40 1 -0.000001522 -0.000001005 0.000000151 41 1 -0.000000973 -0.000000523 0.000000078 42 1 -0.000000332 0.000001898 0.000000001 43 1 0.000000667 0.000002015 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000104 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.05D-11 DEPred=-7.24D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.25235808D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16400 0.83600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.646434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728620 5.240394 7.314393 2 9 0 -1.080634 8.017072 3.886982 3 9 0 3.943606 9.708300 4.068823 4 8 0 3.113801 5.632459 4.849647 5 1 0 3.281604 5.418360 3.910217 6 7 0 5.204499 7.488165 0.927164 7 7 0 4.348023 6.049860 2.433586 8 7 0 4.956674 7.084293 3.061657 9 7 0 2.067638 7.504428 8.474067 10 7 0 -0.542192 9.411715 15.372998 11 6 0 4.520762 6.341025 1.156788 12 6 0 5.456263 7.929061 2.149076 13 6 0 4.961087 7.153294 4.512950 14 6 0 3.563058 6.915946 5.054271 15 6 0 2.450664 8.030458 4.956278 16 6 0 1.092898 7.559620 4.618211 17 6 0 0.153870 8.435525 4.211344 18 6 0 0.396596 9.854041 4.352576 19 6 0 1.686361 10.264965 4.332894 20 6 0 2.694068 9.394443 4.473613 21 6 0 3.120408 7.537269 6.307378 22 6 0 2.339110 6.871205 7.369669 23 6 0 1.068052 5.464922 8.880162 24 6 0 1.346602 6.719941 9.346405 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409605 6.470479 11.659745 27 6 0 0.023991 7.013119 12.874828 28 6 0 0.173789 8.386756 13.098857 29 6 0 0.711821 9.207161 12.101281 30 6 0 1.091822 8.653217 10.888926 31 6 0 -0.222081 8.953561 14.356565 32 1 0 4.140564 5.702643 0.372669 33 1 0 5.982648 8.833442 2.414486 34 1 0 0.856275 6.508218 4.715137 35 1 0 -0.442605 10.492108 4.624796 36 1 0 3.766589 8.309364 6.712133 37 1 0 0.510221 4.672847 9.357712 38 1 0 0.301922 5.402394 11.507399 39 1 0 -0.386404 6.377728 13.651187 40 1 0 0.828498 10.270490 12.276981 41 1 0 1.508842 9.282359 10.111862 42 1 0 5.361590 8.118927 4.807350 43 1 0 5.603858 6.362655 4.907870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229627 0.000000 3 F 5.949964 5.304366 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745911 5.077693 4.343615 0.978021 0.000000 6 N 7.611235 6.967292 4.048317 4.816693 4.108555 7 N 5.598105 5.954209 4.027621 2.744973 1.927817 8 N 5.648545 6.164440 2.987658 2.949730 2.510228 9 N 2.566247 5.587107 5.270909 4.211311 5.162763 10 N 9.354017 11.582898 12.165309 11.763927 12.726495 11 C 6.850076 6.452808 4.489053 4.014824 3.157244 12 C 6.914098 6.764547 3.023120 4.249070 3.759572 13 C 4.685735 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913137 2.985493 1.375151 1.905476 15 C 3.723777 3.689667 2.414872 2.490285 2.933899 16 C 3.612804 2.338419 3.611812 2.802063 3.142719 17 C 4.724152 1.343247 4.000296 4.126233 4.356224 18 C 5.642020 2.402799 3.561325 5.045001 5.309823 19 C 5.842725 3.592787 2.339821 4.874907 5.119867 20 C 5.124280 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225238 2.398608 3.203458 22 C 1.742210 5.013658 4.638869 2.912928 3.868703 23 C 1.714175 6.005178 7.030224 4.523075 5.440803 24 C 2.542454 6.113864 6.597545 4.952418 5.915277 25 C 3.988949 7.097432 7.629335 6.409299 7.373514 26 C 4.704784 8.064032 8.977458 7.375119 8.331298 27 C 6.080028 9.110955 10.008651 8.709573 9.670551 28 C 6.765879 9.304241 9.874185 9.180375 10.144014 29 C 6.299478 8.491403 8.672714 8.434109 9.383621 30 C 4.982987 7.358768 7.467240 7.048848 7.997614 31 C 8.196648 10.546388 11.124757 10.608455 11.571502 32 H 7.363333 6.705809 5.453955 4.593745 3.651420 33 H 7.417266 7.261175 2.767652 4.940302 4.603872 34 H 3.020678 2.591158 4.493313 2.425174 2.778113 35 H 6.287182 2.660311 4.490245 6.026173 6.334294 36 H 3.732910 5.618050 2.995905 3.325779 4.055102 37 H 2.445763 6.606327 8.069465 5.293594 6.157236 38 H 4.432043 8.174274 9.334618 7.230854 8.160633 39 H 6.776564 9.925176 11.030113 9.501261 10.452807 40 H 7.123157 8.894648 8.797376 9.049819 9.978159 41 H 4.920530 6.859699 6.528999 6.602164 7.518882 42 H 5.269695 6.508433 2.254376 3.352143 3.524805 43 H 4.697690 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149571 0.000000 10 N 15.665460 14.235332 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188088 14.596296 13 C 3.609606 2.432523 1.452940 4.917905 12.382536 14 C 4.478256 2.869541 2.437421 3.778570 11.382358 15 C 4.910341 3.726489 3.280991 3.577464 10.925801 16 C 5.525775 4.200928 4.192560 3.977535 11.034910 17 C 6.098540 5.142251 5.120013 4.764478 11.225862 18 C 6.359776 5.811032 5.489288 5.029885 11.069177 19 C 5.629113 5.334691 4.735785 4.991517 11.295060 20 C 4.744835 4.252471 3.528427 4.468579 11.369709 21 C 5.769970 4.327319 3.756563 2.409138 9.955585 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189879 7.256632 7.183226 2.307307 7.767045 24 C 9.292856 7.566017 7.256958 1.377057 6.865349 25 C 10.617959 8.979138 8.586943 2.459720 5.389567 26 C 11.798940 10.040422 9.745754 3.737201 4.831670 27 C 13.031116 11.342162 10.983385 4.876943 3.509229 28 C 13.200971 11.689026 11.194543 5.074826 2.595166 29 C 12.165525 10.800687 10.209807 4.230157 3.509776 30 C 10.840118 9.427252 8.869315 2.846661 4.832414 31 C 14.558296 13.094837 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146061 33 H 2.151142 3.228110 2.128609 7.335673 14.520020 34 H 5.849452 4.196174 4.458602 4.073007 11.134452 35 H 7.388230 6.890942 6.573341 5.481280 10.802824 36 H 6.017293 4.873334 4.030270 2.576581 9.736086 37 H 10.051687 8.035447 8.076282 3.350257 7.729690 38 H 11.845973 9.956115 9.789078 4.091137 5.632943 39 H 13.942454 12.180184 11.882166 5.839037 3.491988 40 H 12.478344 11.273562 10.588479 4.862996 3.493080 41 H 10.061595 8.801473 8.150118 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967146 12.172053 43 H 4.155993 2.792318 2.085212 5.150365 12.513577 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113915 2.695956 1.577707 0.000000 16 C 5.021620 5.027133 3.890895 2.589624 1.476315 17 C 5.725992 5.711815 4.984418 3.826514 2.448320 18 C 6.289919 5.844758 5.306065 4.376215 2.812313 19 C 5.789540 4.943447 4.520923 3.906188 2.442496 20 C 4.864309 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606102 6.171734 3.887825 2.619373 2.679695 23 C 8.505249 8.404516 6.089241 4.792490 4.887786 24 C 8.791399 8.375729 6.050999 4.834616 4.712709 25 C 10.188740 9.646700 7.336810 6.189786 5.937505 26 C 11.279649 10.865038 8.500524 7.333143 7.178852 27 C 12.569212 12.057789 9.711620 8.584610 8.344288 28 C 12.872226 12.166008 9.907444 8.852445 8.462429 29 C 11.937533 11.099084 8.936297 7.939746 7.447098 30 C 10.574420 9.795802 7.607499 6.570260 6.118054 31 C 14.267236 13.502444 11.269558 10.247528 9.816368 32 H 1.080243 3.137455 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061980 4.424975 34 H 5.110603 5.455581 4.160107 2.758247 2.217531 35 H 7.341224 6.891665 6.352958 5.386902 3.813214 36 H 5.941800 4.880688 2.756760 2.175211 2.211894 37 H 9.280216 9.329025 7.030970 5.733315 5.866131 38 H 11.216719 10.978592 8.584625 7.387063 7.378414 39 H 13.423547 12.993920 10.616239 9.476016 9.294187 40 H 12.358487 11.378619 9.331419 8.420114 7.825718 41 H 9.895274 8.989967 6.913662 5.949701 5.388351 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075271 3.659973 2.644533 22 C 3.097980 4.146973 4.666210 4.600618 3.857443 23 C 4.748958 5.608749 6.341470 6.640810 6.123947 24 C 4.808872 5.543888 5.971886 6.149628 5.719504 25 C 6.040121 6.588659 6.824450 7.025617 6.758665 26 C 7.157955 7.707495 8.052538 8.349309 8.087572 27 C 8.343437 8.780436 8.991020 9.289919 9.131288 28 C 8.570314 8.887669 8.871302 9.091625 9.042238 29 C 7.671763 7.947191 7.782047 7.900412 7.883254 30 C 6.365361 6.746647 6.682005 6.777371 6.653784 31 C 9.925109 10.165393 10.063470 10.287658 10.313634 32 H 5.546283 6.172341 6.862292 6.520833 5.704338 33 H 5.512593 6.112421 6.000149 4.918092 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395635 4.394359 3.716517 2.708998 37 H 5.579950 6.385126 7.204795 7.609460 7.135620 38 H 7.262243 7.902798 8.427194 8.776946 8.434035 39 H 9.229294 9.676625 9.958012 10.307160 10.139908 40 H 8.128683 8.299200 7.947085 7.990274 8.070958 41 H 5.772438 6.113035 5.893495 5.864597 5.762567 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727394 6.620124 5.705394 4.229605 32 H 6.295025 7.319069 9.048440 9.453521 10.878666 33 H 5.002708 6.455973 8.792335 8.602983 9.779283 34 H 2.953046 3.062205 4.298924 4.661963 5.985752 35 H 4.925161 5.327589 6.757427 6.302705 6.966277 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738097 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744681 4.035369 2.679222 2.147707 42 H 2.758860 4.154236 6.485831 6.219350 7.373295 43 H 3.083158 4.120395 6.095782 6.160558 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227527 13.597633 12.712130 11.339857 33 H 11.050666 12.175299 12.169559 11.034278 9.786153 34 H 6.959061 8.217553 8.618670 7.865131 6.540044 35 H 8.148022 8.965718 8.753408 7.673436 6.706363 36 H 6.255374 7.325715 7.328332 6.259439 4.971742 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736373 9.784381 8.718144 7.449963 43 H 8.519372 9.748355 10.033689 9.152508 7.834422 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458319 4.167036 0.000000 34 H 10.004984 5.503865 6.081066 0.000000 35 H 9.855104 7.875595 6.994320 4.191257 0.000000 36 H 8.646492 6.864667 4.863676 3.962582 5.180604 37 H 6.621881 9.745300 9.770691 5.004183 7.561228 38 H 4.582915 11.781660 11.257167 6.903983 8.592422 39 H 2.675719 14.045220 13.147578 9.022986 9.920031 40 H 2.676319 13.173748 11.220481 8.446121 7.760203 41 H 4.595836 10.704775 8.914374 6.102979 5.948069 42 H 11.093309 5.195741 2.573334 4.785473 6.273276 43 H 11.398781 4.810914 3.530614 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279645 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591353 6.321158 4.956601 4.303257 0.000000 41 H 4.195510 4.776357 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824423 10.690400 8.998530 43 H 3.228095 6.971490 8.519766 10.598540 9.611402 41 42 43 41 H 0.000000 42 H 6.658460 0.000000 43 H 7.237082 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198184832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856691358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000009 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2784 1247. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000288 -0.000000137 2 9 -0.000000280 -0.000001673 0.000000044 3 9 -0.000001083 0.000001161 0.000000062 4 8 0.000001107 0.000000641 -0.000000141 5 1 0.000001181 0.000000771 -0.000000117 6 7 0.000000092 0.000001976 -0.000000014 7 7 0.000000764 0.000001380 -0.000000092 8 7 0.000000289 0.000001804 -0.000000065 9 7 0.000000050 -0.000000133 -0.000000012 10 7 -0.000000918 -0.000001961 0.000000101 11 6 0.000000627 0.000001670 -0.000000074 12 6 -0.000000269 0.000002104 -0.000000072 13 6 0.000000141 0.000001663 0.000000019 14 6 0.000000345 0.000000974 -0.000000051 15 6 -0.000000230 0.000000122 0.000000051 16 6 -0.000000025 -0.000000444 -0.000000005 17 6 -0.000000422 -0.000000924 0.000000055 18 6 -0.000001239 -0.000000803 0.000000156 19 6 -0.000001686 -0.000000163 0.000000124 20 6 -0.000001114 0.000000430 0.000000141 21 6 0.000000044 0.000000529 -0.000000029 22 6 0.000000414 0.000000089 -0.000000010 23 6 0.000001226 -0.000000726 -0.000000116 24 6 0.000000517 -0.000000553 -0.000000047 25 6 0.000000187 -0.000000866 -0.000000000 26 6 0.000000648 -0.000001230 -0.000000067 27 6 0.000000351 -0.000001519 -0.000000009 28 6 -0.000000357 -0.000001447 0.000000019 29 6 -0.000000836 -0.000001057 0.000000107 30 6 -0.000000542 -0.000000833 0.000000058 31 6 -0.000000762 -0.000001692 0.000000169 32 1 0.000001002 0.000001449 -0.000000101 33 1 -0.000000734 0.000002349 0.000000039 34 1 0.000000589 -0.000000602 -0.000000058 35 1 -0.000001590 -0.000001364 0.000000187 36 1 -0.000000408 0.000000908 0.000000015 37 1 0.000001651 -0.000001055 -0.000000141 38 1 0.000001245 -0.000001267 -0.000000099 39 1 0.000000718 -0.000001772 -0.000000041 40 1 -0.000001434 -0.000001033 0.000000160 41 1 -0.000000904 -0.000000535 0.000000096 42 1 -0.000000306 0.000001899 -0.000000007 43 1 0.000000682 0.000002019 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000030 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities 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= 1.62D-10 DEPred=-5.65D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.60351055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80949 0.19051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.380719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728615 5.240396 7.314391 2 9 0 -1.080635 8.017065 3.886973 3 9 0 3.943602 9.708302 4.068823 4 8 0 3.113802 5.632460 4.849648 5 1 0 3.281607 5.418360 3.910218 6 7 0 5.204503 7.488165 0.927166 7 7 0 4.348027 6.049861 2.433589 8 7 0 4.956675 7.084295 3.061659 9 7 0 2.067635 7.504428 8.474066 10 7 0 -0.542182 9.411714 15.373003 11 6 0 4.520767 6.341025 1.156790 12 6 0 5.456265 7.929063 2.149078 13 6 0 4.961086 7.153298 4.512952 14 6 0 3.563057 6.915947 5.054272 15 6 0 2.450661 8.030458 4.956276 16 6 0 1.092897 7.559617 4.618207 17 6 0 0.153868 8.435520 4.211338 18 6 0 0.396591 9.854037 4.352571 19 6 0 1.686356 10.264963 4.332891 20 6 0 2.694063 9.394443 4.473611 21 6 0 3.120404 7.537270 6.307377 22 6 0 2.339106 6.871206 7.369668 23 6 0 1.068048 5.464924 8.880161 24 6 0 1.346599 6.719942 9.346405 25 6 0 0.942619 7.281767 10.650067 26 6 0 0.409597 6.470481 11.659743 27 6 0 0.023986 7.013120 12.874826 28 6 0 0.173793 8.386756 13.098860 29 6 0 0.711832 9.207159 12.101287 30 6 0 1.091831 8.653216 10.888930 31 6 0 -0.222074 8.953560 14.356569 32 1 0 4.140571 5.702641 0.372672 33 1 0 5.982648 8.833445 2.414487 34 1 0 0.856275 6.508214 4.715132 35 1 0 -0.442611 10.492103 4.624790 36 1 0 3.766584 8.309367 6.712132 37 1 0 0.510218 4.672848 9.357711 38 1 0 0.301906 5.402397 11.507394 39 1 0 -0.386414 6.377731 13.651184 40 1 0 0.828517 10.270487 12.276989 41 1 0 1.508857 9.282357 10.111869 42 1 0 5.361587 8.118931 4.807352 43 1 0 5.603858 6.362660 4.907873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229625 0.000000 3 F 5.949963 5.304366 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745911 5.077693 4.343615 0.978021 0.000000 6 N 7.611236 6.967292 4.048320 4.816693 4.108555 7 N 5.598106 5.954208 4.027623 2.744973 1.927817 8 N 5.648546 6.164439 2.987659 2.949730 2.510228 9 N 2.566247 5.587112 5.270908 4.211311 5.162763 10 N 9.354018 11.582912 12.165307 11.763928 12.726496 11 C 6.850076 6.452806 4.489055 4.014824 3.157244 12 C 6.914099 6.764546 3.023122 4.249070 3.759572 13 C 4.685737 6.135172 2.785780 2.416355 2.488765 14 C 3.358689 4.913137 2.985493 1.375151 1.905477 15 C 3.723775 3.689667 2.414872 2.490285 2.933899 16 C 3.612802 2.338419 3.611812 2.802063 3.142719 17 C 4.724150 1.343247 4.000296 4.126233 4.356224 18 C 5.642017 2.402799 3.561325 5.045001 5.309823 19 C 5.842723 3.592787 2.339821 4.874907 5.119867 20 C 5.124278 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872092 3.225237 2.398608 3.203458 22 C 1.742210 5.013660 4.638868 2.912928 3.868703 23 C 1.714175 6.005179 7.030223 4.523076 5.440804 24 C 2.542454 6.113868 6.597544 4.952419 5.915277 25 C 3.988950 7.097440 7.629334 6.409299 7.373515 26 C 4.704785 8.064035 8.977457 7.375120 8.331299 27 C 6.080029 9.110960 10.008650 8.709574 9.670551 28 C 6.765880 9.304252 9.874184 9.180376 10.144014 29 C 6.299478 8.491419 8.672712 8.434109 9.383621 30 C 4.982987 7.358784 7.467239 7.048849 7.997615 31 C 8.196648 10.546401 11.124756 10.608456 11.571503 32 H 7.363333 6.705808 5.453957 4.593745 3.651420 33 H 7.417267 7.261174 2.767654 4.940302 4.603872 34 H 3.020678 2.591157 4.493313 2.425174 2.778112 35 H 6.287178 2.660312 4.490245 6.026173 6.334294 36 H 3.732910 5.618050 2.995903 3.325779 4.055102 37 H 2.445763 6.606328 8.069464 5.293594 6.157237 38 H 4.432044 8.174271 9.334618 7.230855 8.160634 39 H 6.776564 9.925178 11.030112 9.501262 10.452808 40 H 7.123157 8.894669 8.797374 9.049819 9.978159 41 H 4.920531 6.859719 6.528997 6.602164 7.518882 42 H 5.269697 6.508433 2.254375 3.352143 3.524805 43 H 4.697692 6.961446 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149570 0.000000 10 N 15.665461 14.235331 13.682964 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188088 14.596295 13 C 3.609606 2.432523 1.452940 4.917904 12.382533 14 C 4.478257 2.869541 2.437420 3.778570 11.382357 15 C 4.910342 3.726488 3.280991 3.577466 10.925803 16 C 5.525775 4.200927 4.192559 3.977539 11.034917 17 C 6.098540 5.142250 5.120013 4.764482 11.225872 18 C 6.359777 5.811032 5.489288 5.029888 11.069186 19 C 5.629115 5.334691 4.735785 4.991519 11.295065 20 C 4.744837 4.252472 3.528428 4.468580 11.369711 21 C 5.769970 4.327318 3.756563 2.409137 9.955584 22 C 7.077922 5.392147 5.045396 1.301677 8.877465 23 C 9.189880 7.256632 7.183227 2.307307 7.767046 24 C 9.292856 7.566017 7.256958 1.377057 6.865349 25 C 10.617960 8.979138 8.586943 2.459719 5.389567 26 C 11.798941 10.040422 9.745755 3.737201 4.831671 27 C 13.031117 11.342162 10.983385 4.876943 3.509229 28 C 13.200972 11.689026 11.194542 5.074826 2.595166 29 C 12.165525 10.800686 10.209804 4.230156 3.509776 30 C 10.840118 9.427252 8.869313 2.846660 4.832414 31 C 14.558296 13.094837 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146063 33 H 2.151142 3.228109 2.128609 7.335673 14.520018 34 H 5.849451 4.196172 4.458601 4.073012 11.134461 35 H 7.388232 6.890942 6.573341 5.481283 10.802835 36 H 6.017294 4.873334 4.030270 2.576580 9.736083 37 H 10.051687 8.035447 8.076282 3.350257 7.729692 38 H 11.845974 9.956116 9.789080 4.091138 5.632943 39 H 13.942455 12.180184 11.882166 5.839037 3.491988 40 H 12.478344 11.273561 10.588476 4.862995 3.493080 41 H 10.061595 8.801472 8.150115 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172049 43 H 4.155993 2.792318 2.085212 5.150363 12.513572 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113915 2.695956 1.577707 0.000000 16 C 5.021619 5.027133 3.890895 2.589624 1.476315 17 C 5.725992 5.711815 4.984418 3.826514 2.448320 18 C 6.289920 5.844759 5.306065 4.376215 2.812313 19 C 5.789541 4.943449 4.520923 3.906188 2.442496 20 C 4.864310 3.896223 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606102 6.171734 3.887825 2.619374 2.679696 23 C 8.505249 8.404517 6.089242 4.792490 4.887786 24 C 8.791400 8.375730 6.050998 4.834616 4.712710 25 C 10.188741 9.646700 7.336809 6.189786 5.937507 26 C 11.279649 10.865039 8.500524 7.333144 7.178853 27 C 12.569213 12.057790 9.711619 8.584611 8.344289 28 C 12.872227 12.166007 9.907442 8.852445 8.462431 29 C 11.937533 11.099083 8.936292 7.939745 7.447102 30 C 10.574421 9.795800 7.607495 6.570259 6.118058 31 C 14.267236 13.502443 11.269556 10.247527 9.816371 32 H 1.080243 3.137454 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061980 4.424975 34 H 5.110601 5.455580 4.160107 2.758248 2.217531 35 H 7.341225 6.891666 6.352957 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280216 9.329025 7.030971 5.733316 5.866131 38 H 11.216719 10.978594 8.584627 7.387065 7.378414 39 H 13.423548 12.993921 10.616240 9.476017 9.294188 40 H 12.358487 11.378617 9.331413 8.420113 7.825722 41 H 9.895275 8.989965 6.913656 5.949699 5.388356 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741734 4.075271 3.659972 2.644533 22 C 3.097981 4.146974 4.666210 4.600618 3.857443 23 C 4.748959 5.608750 6.341469 6.640809 6.123947 24 C 4.808875 5.543891 5.971888 6.149629 5.719505 25 C 6.040126 6.588665 6.824454 7.025619 6.758666 26 C 7.157957 7.707497 8.052539 8.349309 8.087572 27 C 8.343441 8.780440 8.991022 9.289920 9.131288 28 C 8.570320 8.887678 8.871309 9.091629 9.042240 29 C 7.671772 7.947203 7.782058 7.900419 7.883257 30 C 6.365370 6.746659 6.682015 6.777377 6.653787 31 C 9.925116 10.165403 10.063478 10.287663 10.313636 32 H 5.546282 6.172341 6.862293 6.520834 5.704339 33 H 5.512593 6.112421 6.000150 4.918093 3.920395 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395635 4.394358 3.716516 2.708997 37 H 5.579951 6.385127 7.204794 7.609459 7.135620 38 H 7.262242 7.902796 8.427191 8.776943 8.434035 39 H 9.229296 9.676626 9.958012 10.307160 10.139908 40 H 8.128694 8.299216 7.947100 7.990283 8.070962 41 H 5.772450 6.113051 5.893510 5.864606 5.762571 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676043 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522039 4.950441 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295025 7.319069 9.048440 9.453522 10.878667 33 H 5.002709 6.455973 8.792335 8.602983 9.779283 34 H 2.953046 3.062207 4.298926 4.661967 5.985758 35 H 4.925161 5.327588 6.757425 6.302707 6.966281 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889759 4.632829 3.404753 41 H 4.485149 3.744680 4.035370 2.679222 2.147706 42 H 2.758860 4.154236 6.485831 6.219349 7.373293 43 H 3.083158 4.120395 6.095783 6.160557 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597634 12.712132 11.339859 33 H 11.050667 12.175300 12.169558 11.034275 9.786151 34 H 6.959064 8.217558 8.618677 7.865142 6.540054 35 H 8.148022 8.965720 8.753416 7.673449 6.706375 36 H 6.255375 7.325715 7.328330 6.259434 4.971737 37 H 2.922492 4.252457 5.282280 5.303568 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784378 8.718139 7.449958 43 H 8.519373 9.748354 10.033685 9.152501 7.834416 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458317 4.167036 0.000000 34 H 10.004992 5.503863 6.081066 0.000000 35 H 9.855114 7.875595 6.994321 4.191257 0.000000 36 H 8.646490 6.864667 4.863676 3.962582 5.180603 37 H 6.621883 9.745300 9.770691 5.004185 7.561227 38 H 4.582915 11.781661 11.257169 6.903983 8.592417 39 H 2.675719 14.045221 13.147579 9.022989 9.920030 40 H 2.676320 13.173750 11.220477 8.446133 7.760221 41 H 4.595836 10.704776 8.914371 6.102991 5.948087 42 H 11.093306 5.195741 2.573333 4.785473 6.273276 43 H 11.398776 4.810913 3.530614 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279643 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591348 6.321160 4.956601 4.303257 0.000000 41 H 4.195503 4.776359 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824426 10.690401 8.998523 43 H 3.228095 6.971491 8.519769 10.598541 9.611393 41 42 43 41 H 0.000000 42 H 6.658453 0.000000 43 H 7.237073 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196547388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855053960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1866 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3396 2644. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000000252 -0.000000107 2 9 -0.000000313 -0.000001658 0.000000060 3 9 -0.000001010 0.000001197 -0.000000017 4 8 0.000001066 0.000000731 -0.000000052 5 1 0.000001200 0.000000765 -0.000000179 6 7 -0.000000059 0.000001990 0.000000106 7 7 0.000000749 0.000001358 -0.000000170 8 7 0.000000317 0.000001831 0.000000026 9 7 0.000000054 -0.000000154 -0.000000056 10 7 -0.000000987 -0.000001986 0.000000034 11 6 0.000000650 0.000001659 -0.000000165 12 6 -0.000000153 0.000002110 -0.000000150 13 6 0.000000176 0.000001672 0.000000053 14 6 0.000000300 0.000000850 -0.000000009 15 6 -0.000000252 0.000000157 0.000000004 16 6 0.000000005 -0.000000484 -0.000000006 17 6 -0.000000393 -0.000000882 0.000000096 18 6 -0.000001252 -0.000000875 0.000000167 19 6 -0.000001697 -0.000000028 0.000000136 20 6 -0.000001176 0.000000302 0.000000187 21 6 0.000000067 0.000000543 -0.000000095 22 6 0.000000397 0.000000107 -0.000000011 23 6 0.000001185 -0.000000753 -0.000000096 24 6 0.000000520 -0.000000550 -0.000000054 25 6 0.000000201 -0.000000898 0.000000040 26 6 0.000000730 -0.000001226 -0.000000034 27 6 0.000000416 -0.000001584 -0.000000025 28 6 -0.000000395 -0.000001464 -0.000000022 29 6 -0.000000897 -0.000001042 0.000000013 30 6 -0.000000605 -0.000000792 0.000000049 31 6 -0.000000691 -0.000001630 0.000000293 32 1 0.000000986 0.000001452 -0.000000098 33 1 -0.000000727 0.000002346 0.000000045 34 1 0.000000586 -0.000000597 -0.000000040 35 1 -0.000001596 -0.000001364 0.000000155 36 1 -0.000000396 0.000000894 0.000000036 37 1 0.000001635 -0.000001054 -0.000000128 38 1 0.000001310 -0.000001287 -0.000000080 39 1 0.000000767 -0.000001780 -0.000000008 40 1 -0.000001509 -0.000001007 0.000000143 41 1 -0.000000958 -0.000000527 0.000000078 42 1 -0.000000303 0.000001893 -0.000000010 43 1 0.000000683 0.000002015 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000077 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.45D-10 DEPred=-3.38D-12 R= 4.29D+01 Trust test= 4.29D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.73689288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22990 0.77010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.775369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728623 5.240392 7.314393 2 9 0 -1.080639 8.017075 3.886997 3 9 0 3.943601 9.708299 4.068811 4 8 0 3.113801 5.632459 4.849645 5 1 0 3.281602 5.418360 3.910214 6 7 0 5.204508 7.488162 0.927162 7 7 0 4.348019 6.049864 2.433583 8 7 0 4.956674 7.084293 3.061655 9 7 0 2.067639 7.504427 8.474065 10 7 0 -0.542199 9.411719 15.372993 11 6 0 4.520763 6.341027 1.156785 12 6 0 5.456273 7.929057 2.149074 13 6 0 4.961087 7.153295 4.512948 14 6 0 3.563058 6.915945 5.054269 15 6 0 2.450664 8.030457 4.956277 16 6 0 1.092897 7.559620 4.618213 17 6 0 0.153866 8.435526 4.211355 18 6 0 0.396593 9.854042 4.352593 19 6 0 1.686358 10.264964 4.332904 20 6 0 2.694066 9.394442 4.473613 21 6 0 3.120409 7.537268 6.307377 22 6 0 2.339111 6.871204 7.369668 23 6 0 1.068054 5.464921 8.880161 24 6 0 1.346603 6.719941 9.346404 25 6 0 0.942620 7.281767 10.650065 26 6 0 0.409606 6.470480 11.659744 27 6 0 0.023991 7.013120 12.874826 28 6 0 0.173786 8.386758 13.098854 29 6 0 0.711818 9.207162 12.101277 30 6 0 1.091821 8.653218 10.888923 31 6 0 -0.222085 8.953564 14.356561 32 1 0 4.140562 5.702647 0.372666 33 1 0 5.982663 8.833435 2.414485 34 1 0 0.856274 6.508216 4.715135 35 1 0 -0.442605 10.492108 4.624823 36 1 0 3.766591 8.309363 6.712131 37 1 0 0.510225 4.672846 9.357713 38 1 0 0.301924 5.402395 11.507399 39 1 0 -0.386404 6.377730 13.651186 40 1 0 0.828494 10.270491 12.276976 41 1 0 1.508841 9.282359 10.111859 42 1 0 5.361589 8.118928 4.807348 43 1 0 5.603858 6.362656 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949968 5.304364 0.000000 4 O 2.854368 4.920002 4.232108 0.000000 5 H 3.745911 5.077697 4.343612 0.978022 0.000000 6 N 7.611239 6.967313 4.048315 4.816696 4.108557 7 N 5.598106 5.954214 4.027613 2.744973 1.927818 8 N 5.648546 6.164449 2.987656 2.949731 2.510229 9 N 2.566247 5.587097 5.270915 4.211311 5.162763 10 N 9.354017 11.582878 12.165315 11.763928 12.726495 11 C 6.850078 6.452821 4.489046 4.014825 3.157246 12 C 6.914102 6.764565 3.023122 4.249072 3.759575 13 C 4.685735 6.135176 2.785782 2.416355 2.488766 14 C 3.358688 4.913138 2.985494 1.375151 1.905476 15 C 3.723777 3.689667 2.414872 2.490284 2.933897 16 C 3.612804 2.338419 3.611810 2.802064 3.142719 17 C 4.724149 1.343247 4.000294 4.126235 4.356226 18 C 5.642014 2.402799 3.561325 5.045002 5.309825 19 C 5.842721 3.592786 2.339821 4.874907 5.119867 20 C 5.124280 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225243 2.398609 3.203458 22 C 1.742210 5.013652 4.638874 2.912928 3.868703 23 C 1.714175 6.005170 7.030228 4.523076 5.440803 24 C 2.542454 6.113853 6.597550 4.952419 5.915277 25 C 3.988949 7.097418 7.629341 6.409299 7.373514 26 C 4.704784 8.064018 8.977463 7.375120 8.331298 27 C 6.080028 9.110938 10.008657 8.709574 9.670551 28 C 6.765879 9.304223 9.874191 9.180376 10.144014 29 C 6.299478 8.491385 8.672720 8.434109 9.383620 30 C 4.982987 7.358752 7.467246 7.048849 7.997614 31 C 8.196648 10.546369 11.124763 10.608456 11.571502 32 H 7.363335 6.705822 5.453946 4.593747 3.651421 33 H 7.417271 7.261196 2.767663 4.940305 4.603875 34 H 3.020681 2.591158 4.493311 2.425175 2.778111 35 H 6.287173 2.660312 4.490245 6.026173 6.334295 36 H 3.732909 5.618047 2.995913 3.325779 4.055102 37 H 2.445763 6.606319 8.069469 5.293594 6.157237 38 H 4.432044 8.174262 9.334624 7.230855 8.160634 39 H 6.776564 9.925160 11.030119 9.501262 10.452808 40 H 7.123157 8.894629 8.797382 9.049819 9.978158 41 H 4.920530 6.859684 6.529005 6.602164 7.518881 42 H 5.269695 6.508435 2.254379 3.352144 3.524806 43 H 4.697689 6.961450 3.828028 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665464 14.235330 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400107 12 C 1.323194 2.200122 1.340159 7.188091 14.596300 13 C 3.609606 2.432524 1.452940 4.917904 12.382536 14 C 4.478259 2.869539 2.437421 3.778570 11.382358 15 C 4.910347 3.726485 3.280992 3.577464 10.925799 16 C 5.525786 4.200927 4.192563 3.977532 11.034904 17 C 6.098558 5.142254 5.120020 4.764469 11.225846 18 C 6.359797 5.811035 5.489296 5.029872 11.069155 19 C 5.629129 5.334691 4.735790 4.991508 11.295046 20 C 4.744843 4.252468 3.528429 4.468578 11.369705 21 C 5.769973 4.327317 3.756563 2.409137 9.955585 22 C 7.077925 5.392146 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183227 2.307307 7.767045 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586944 2.459720 5.389567 26 C 11.798944 10.040421 9.745755 3.737201 4.831670 27 C 13.031120 11.342162 10.983386 4.876943 3.509229 28 C 13.200974 11.689025 11.194543 5.074826 2.595166 29 C 12.165528 10.800685 10.209807 4.230157 3.509776 30 C 10.840121 9.427250 8.869315 2.846661 4.832415 31 C 14.558299 13.094836 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146061 33 H 2.151142 3.228110 2.128609 7.335679 14.520026 34 H 5.849459 4.196170 4.458603 4.073008 11.134451 35 H 7.388253 6.890946 6.573349 5.481261 10.802793 36 H 6.017296 4.873332 4.030270 2.576581 9.736087 37 H 10.051691 8.035447 8.076283 3.350258 7.729690 38 H 11.845977 9.956115 9.789079 4.091137 5.632943 39 H 13.942458 12.180183 11.882167 5.839037 3.491988 40 H 12.478347 11.273560 10.588479 4.862996 3.493080 41 H 10.061598 8.801470 8.150118 2.481062 5.648277 42 H 3.934257 3.308037 2.069268 4.967145 12.172053 43 H 4.155992 2.792321 2.085213 5.150364 12.513578 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644956 4.113922 2.695955 1.577706 0.000000 16 C 5.021625 5.027144 3.890896 2.589624 1.476315 17 C 5.726003 5.711832 4.984420 3.826515 2.448320 18 C 6.289931 5.844777 5.306067 4.376215 2.812313 19 C 5.789548 4.943463 4.520923 3.906187 2.442495 20 C 4.864310 3.896231 3.188052 2.689843 1.467197 21 C 5.469970 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171738 3.887824 2.619374 2.679695 23 C 8.505251 8.404520 6.089241 4.792491 4.887786 24 C 8.791401 8.375733 6.050999 4.834616 4.712708 25 C 10.188742 9.646703 7.336810 6.189786 5.937504 26 C 11.279650 10.865042 8.500524 7.333144 7.178852 27 C 12.569214 12.057793 9.711620 8.584611 8.344287 28 C 12.872227 12.166011 9.907444 8.852446 8.462428 29 C 11.937533 11.099088 8.936296 7.939746 7.447097 30 C 10.574421 9.795805 7.607499 6.570260 6.118053 31 C 14.267237 13.502448 11.269559 10.247528 9.816367 32 H 1.080243 3.137455 4.463136 4.870628 5.411464 33 H 3.151358 1.079550 2.875767 4.061984 4.424985 34 H 5.110605 5.455588 4.160107 2.758248 2.217531 35 H 7.341238 6.891685 6.352958 5.386900 3.813213 36 H 5.941800 4.880691 2.756759 2.175212 2.211894 37 H 9.280218 9.329028 7.030970 5.733316 5.866131 38 H 11.216721 10.978596 8.584625 7.387064 7.378413 39 H 13.423549 12.993924 10.616240 9.476017 9.294186 40 H 12.358487 11.378623 9.331419 8.420114 7.825716 41 H 9.895274 8.989971 6.913661 5.949700 5.388350 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741731 4.075266 3.659968 2.644533 22 C 3.097978 4.146968 4.666202 4.600612 3.857442 23 C 4.748956 5.608742 6.341460 6.640802 6.123946 24 C 4.808869 5.543878 5.971872 6.149618 5.719503 25 C 6.040118 6.588647 6.824433 7.025605 6.758663 26 C 7.157951 7.707484 8.052522 8.349298 8.087570 27 C 8.343433 8.780423 8.991002 9.289907 9.131285 28 C 8.570309 8.887655 8.871282 9.091612 9.042235 29 C 7.671758 7.947176 7.782026 7.900398 7.883251 30 C 6.365356 6.746633 6.681985 6.777358 6.653781 31 C 9.925104 10.165378 10.063448 10.287644 10.313631 32 H 5.546285 6.172350 6.862303 6.520839 5.704338 33 H 5.512607 6.112442 6.000173 4.918114 3.920409 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395631 4.394353 3.716512 2.708998 37 H 5.579949 6.385120 7.204785 7.609453 7.135620 38 H 7.262240 7.902788 8.427180 8.776936 8.434034 39 H 9.229290 9.676612 9.957994 10.307148 10.139906 40 H 8.128677 8.299185 7.947063 7.990259 8.070954 41 H 5.772433 6.113021 5.893476 5.864583 5.762563 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950440 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453522 10.878667 33 H 5.002714 6.455978 8.792339 8.602988 9.779288 34 H 2.953047 3.062207 4.298926 4.661964 5.985752 35 H 4.925153 5.327576 6.757411 6.302685 6.966253 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035369 2.679222 2.147707 42 H 2.758859 4.154235 6.485831 6.219350 7.373294 43 H 3.083157 4.120394 6.095782 6.160558 7.452834 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597633 12.712130 11.339857 33 H 11.050671 12.175305 12.169565 11.034284 9.786159 34 H 6.959061 8.217553 8.618669 7.865131 6.540044 35 H 8.147998 8.965691 8.753379 7.673405 6.706335 36 H 6.255374 7.325715 7.328333 6.259439 4.971742 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736373 9.784381 8.718144 7.449962 43 H 8.519372 9.748355 10.033689 9.152508 7.834422 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004983 5.503865 6.081076 0.000000 35 H 9.855073 7.875608 6.994345 4.191257 0.000000 36 H 8.646493 6.864666 4.863681 3.962583 5.180594 37 H 6.621881 9.745302 9.770695 5.004185 7.561213 38 H 4.582916 11.781662 11.257171 6.903984 8.592401 39 H 2.675719 14.045222 13.147583 9.022986 9.920004 40 H 2.676320 13.173747 11.220487 8.446120 7.760171 41 H 4.595836 10.704774 8.914380 6.102978 5.948041 42 H 11.093309 5.195741 2.573333 4.785473 6.273274 43 H 11.398781 4.810916 3.530609 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279645 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591353 6.321158 4.956601 4.303257 0.000000 41 H 4.195510 4.776357 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824423 10.690400 8.998529 43 H 3.228093 6.971490 8.519766 10.598541 9.611401 41 42 43 41 H 0.000000 42 H 6.658459 0.000000 43 H 7.237081 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198449832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856956357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1974 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2651 2491. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001267 -0.000000283 -0.000000151 2 9 -0.000000242 -0.000001655 0.000000047 3 9 -0.000001384 0.000001088 0.000000187 4 8 0.000001065 0.000000539 -0.000000221 5 1 0.000001179 0.000000803 -0.000000043 6 7 0.000000089 0.000002034 -0.000000151 7 7 0.000000915 0.000001455 -0.000000027 8 7 0.000000204 0.000001704 -0.000000110 9 7 0.000000029 -0.000000109 0.000000032 10 7 -0.000000921 -0.000001920 0.000000185 11 6 0.000000582 0.000001654 0.000000033 12 6 -0.000000326 0.000002059 0.000000064 13 6 0.000000279 0.000001697 -0.000000152 14 6 0.000000422 0.000000861 -0.000000073 15 6 -0.000000290 0.000000416 -0.000000001 16 6 0.000000002 -0.000000455 0.000000034 17 6 -0.000000591 -0.000001069 0.000000061 18 6 -0.000001368 -0.000000897 0.000000099 19 6 -0.000001202 -0.000000143 0.000000122 20 6 -0.000000942 0.000000498 0.000000040 21 6 0.000000015 0.000000567 0.000000071 22 6 0.000000408 0.000000029 -0.000000030 23 6 0.000001253 -0.000000683 -0.000000109 24 6 0.000000482 -0.000000591 -0.000000031 25 6 0.000000205 -0.000000840 -0.000000035 26 6 0.000000655 -0.000001224 -0.000000073 27 6 0.000000350 -0.000001444 0.000000047 28 6 -0.000000373 -0.000001444 0.000000078 29 6 -0.000000862 -0.000001078 0.000000146 30 6 -0.000000553 -0.000000857 0.000000058 31 6 -0.000000727 -0.000001791 -0.000000039 32 1 0.000001002 0.000001439 -0.000000125 33 1 -0.000000732 0.000002388 0.000000036 34 1 0.000000578 -0.000000630 -0.000000040 35 1 -0.000001690 -0.000001289 0.000000187 36 1 -0.000000402 0.000000912 0.000000008 37 1 0.000001663 -0.000001044 -0.000000152 38 1 0.000001253 -0.000001278 -0.000000097 39 1 0.000000739 -0.000001768 -0.000000057 40 1 -0.000001442 -0.000001039 0.000000151 41 1 -0.000000916 -0.000000533 0.000000098 42 1 -0.000000322 0.000001895 0.000000008 43 1 0.000000648 0.000002027 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000037 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.40D-10 DEPred=-1.78D-11 R=-7.86D+00 Trust test=-7.86D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.59414594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87788 0.12212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.689979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728622 5.240393 7.314394 2 9 0 -1.080630 8.017073 3.886976 3 9 0 3.943611 9.708301 4.068834 4 8 0 3.113800 5.632460 4.849647 5 1 0 3.281605 5.418360 3.910217 6 7 0 5.204491 7.488166 0.927163 7 7 0 4.348024 6.049858 2.433587 8 7 0 4.956672 7.084293 3.061657 9 7 0 2.067638 7.504427 8.474067 10 7 0 -0.542192 9.411715 15.372999 11 6 0 4.520758 6.341024 1.156789 12 6 0 5.456256 7.929063 2.149075 13 6 0 4.961087 7.153293 4.512950 14 6 0 3.563058 6.915945 5.054272 15 6 0 2.450665 8.030460 4.956281 16 6 0 1.092900 7.559622 4.618212 17 6 0 0.153873 8.435526 4.211340 18 6 0 0.396600 9.854042 4.352569 19 6 0 1.686365 10.264966 4.332891 20 6 0 2.694070 9.394444 4.473616 21 6 0 3.120409 7.537268 6.307379 22 6 0 2.339111 6.871204 7.369670 23 6 0 1.068053 5.464921 8.880163 24 6 0 1.346602 6.719941 9.346406 25 6 0 0.942619 7.281766 10.650067 26 6 0 0.409606 6.470478 11.659746 27 6 0 0.023992 7.013118 12.874829 28 6 0 0.173788 8.386756 13.098858 29 6 0 0.711818 9.207161 12.101281 30 6 0 1.091820 8.653217 10.888926 31 6 0 -0.222083 8.953561 14.356565 32 1 0 4.140560 5.702641 0.372671 33 1 0 5.982637 8.833446 2.414484 34 1 0 0.856275 6.508220 4.715140 35 1 0 -0.442602 10.492111 4.624784 36 1 0 3.766591 8.309363 6.712134 37 1 0 0.510224 4.672845 9.357713 38 1 0 0.301925 5.402393 11.507401 39 1 0 -0.386401 6.377727 13.651189 40 1 0 0.828493 10.270490 12.276980 41 1 0 1.508839 9.282359 10.111861 42 1 0 5.361592 8.118925 4.807350 43 1 0 5.603858 6.362653 4.907868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949961 5.304369 0.000000 4 O 2.854368 4.919996 4.232108 0.000000 5 H 3.745911 5.077691 4.343617 0.978021 0.000000 6 N 7.611233 6.967279 4.048323 4.816691 4.108552 7 N 5.598105 5.954205 4.027629 2.744972 1.927816 8 N 5.648544 6.164434 2.987661 2.949729 2.510226 9 N 2.566247 5.587111 5.270902 4.211311 5.162763 10 N 9.354017 11.582904 12.165300 11.763928 12.726495 11 C 6.850074 6.452799 4.489060 4.014822 3.157242 12 C 6.914096 6.764534 3.023121 4.249067 3.759569 13 C 4.685735 6.135170 2.785778 2.416355 2.488764 14 C 3.358688 4.913136 2.985491 1.375151 1.905477 15 C 3.723777 3.689666 2.414871 2.490286 2.933901 16 C 3.612806 2.338418 3.611813 2.802063 3.142720 17 C 4.724157 1.343247 4.000297 4.126232 4.356223 18 C 5.642025 2.402799 3.561325 5.045000 5.309822 19 C 5.842729 3.592788 2.339821 4.874908 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872094 3.225233 2.398608 3.203458 22 C 1.742210 5.013662 4.638864 2.912928 3.868704 23 C 1.714175 6.005184 7.030219 4.523075 5.440803 24 C 2.542454 6.113869 6.597539 4.952418 5.915277 25 C 3.988950 7.097437 7.629328 6.409299 7.373515 26 C 4.704785 8.064039 8.977451 7.375120 8.331298 27 C 6.080029 9.110961 10.008644 8.709574 9.670551 28 C 6.765880 9.304246 9.874177 9.180376 10.144014 29 C 6.299478 8.491407 8.672706 8.434109 9.383621 30 C 4.982987 7.358772 7.467233 7.048849 7.997614 31 C 8.196648 10.546394 11.124749 10.608455 11.571502 32 H 7.363331 6.705801 5.453964 4.593743 3.651418 33 H 7.417264 7.261160 2.767648 4.940299 4.603869 34 H 3.020678 2.591157 4.493315 2.425174 2.778115 35 H 6.287190 2.660311 4.490245 6.026173 6.334293 36 H 3.732910 5.618052 2.995897 3.325779 4.055102 37 H 2.445763 6.606334 8.069461 5.293594 6.157236 38 H 4.432044 8.174282 9.334612 7.230855 8.160634 39 H 6.776564 9.925183 11.030106 9.501262 10.452808 40 H 7.123157 8.894651 8.797367 9.049819 9.978159 41 H 4.920530 6.859701 6.528991 6.602164 7.518882 42 H 5.269695 6.508432 2.254371 3.352143 3.524804 43 H 4.697690 6.961444 3.828023 2.595565 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618409 6.149571 0.000000 10 N 15.665458 14.235332 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188086 14.596294 13 C 3.609606 2.432523 1.452940 4.917906 12.382537 14 C 4.478255 2.869542 2.437420 3.778570 11.382358 15 C 4.910339 3.726491 3.280991 3.577463 10.925799 16 C 5.525770 4.200929 4.192557 3.977534 11.034909 17 C 6.098529 5.142249 5.120008 4.764482 11.225867 18 C 6.359764 5.811030 5.489283 5.029891 11.069185 19 C 5.629104 5.334690 4.735781 4.991522 11.295065 20 C 4.744833 4.252474 3.528427 4.468578 11.369707 21 C 5.769968 4.327319 3.756562 2.409137 9.955585 22 C 7.077919 5.392148 5.045395 1.301677 8.877465 23 C 9.189877 7.256631 7.183225 2.307307 7.767046 24 C 9.292854 7.566017 7.256957 1.377057 6.865349 25 C 10.617957 8.979138 8.586943 2.459720 5.389567 26 C 11.798938 10.040422 9.745754 3.737201 4.831671 27 C 13.031115 11.342162 10.983385 4.876943 3.509229 28 C 13.200969 11.689026 11.194543 5.074826 2.595166 29 C 12.165523 10.800688 10.209807 4.230157 3.509775 30 C 10.840116 9.427253 8.869315 2.846661 4.832414 31 C 14.558294 13.094838 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146060 33 H 2.151143 3.228109 2.128609 7.335670 14.520017 34 H 5.849448 4.196176 4.458601 4.073004 11.134449 35 H 7.388216 6.890940 6.573336 5.481290 10.802837 36 H 6.017292 4.873335 4.030270 2.576582 9.736086 37 H 10.051684 8.035446 8.076280 3.350257 7.729691 38 H 11.845971 9.956115 9.789078 4.091137 5.632943 39 H 13.942453 12.180183 11.882165 5.839037 3.491988 40 H 12.478342 11.273563 10.588480 4.862996 3.493079 41 H 10.061593 8.801473 8.150119 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172054 43 H 4.155994 2.792315 2.085212 5.150367 12.513580 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612586 1.517844 0.000000 15 C 4.644956 4.113911 2.695957 1.577708 0.000000 16 C 5.021617 5.027126 3.890894 2.589624 1.476314 17 C 5.725985 5.711804 4.984416 3.826514 2.448320 18 C 6.289912 5.844746 5.306064 4.376215 2.812313 19 C 5.789536 4.943437 4.520922 3.906189 2.442497 20 C 4.864309 3.896216 3.188051 2.689843 1.467196 21 C 5.469969 4.785518 2.599136 1.467057 1.586588 22 C 6.606101 6.171732 3.887825 2.619373 2.679695 23 C 8.505247 8.404514 6.089241 4.792490 4.887786 24 C 8.791398 8.375727 6.051000 4.834616 4.712708 25 C 10.188739 9.646698 7.336811 6.189786 5.937503 26 C 11.279647 10.865036 8.500524 7.333143 7.178852 27 C 12.569211 12.057788 9.711620 8.584610 8.344287 28 C 12.872225 12.166006 9.907446 8.852445 8.462427 29 C 11.937532 11.099082 8.936298 7.939746 7.447096 30 C 10.574419 9.795800 7.607501 6.570260 6.118052 31 C 14.267235 13.502442 11.269560 10.247528 9.816366 32 H 1.080243 3.137454 4.463135 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061977 4.424969 34 H 5.110602 5.455576 4.160107 2.758247 2.217531 35 H 7.341216 6.891652 6.352957 5.386904 3.813215 36 H 5.941800 4.880687 2.756760 2.175211 2.211893 37 H 9.280214 9.329022 7.030970 5.733315 5.866131 38 H 11.216717 10.978590 8.584625 7.387063 7.378414 39 H 13.423546 12.993918 10.616240 9.476016 9.294186 40 H 12.358486 11.378618 9.331421 8.420114 7.825715 41 H 9.895273 8.989966 6.913664 5.949701 5.388349 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904378 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741736 4.075275 3.659976 2.644533 22 C 3.097980 4.146977 4.666216 4.600623 3.857443 23 C 4.748959 5.608754 6.341477 6.640815 6.123947 24 C 4.808872 5.543892 5.971893 6.149633 5.719504 25 C 6.040121 6.588664 6.824458 7.025622 6.758664 26 C 7.157956 7.707501 8.052547 8.349315 8.087572 27 C 8.343438 8.780442 8.991029 9.289925 9.131287 28 C 8.570313 8.887674 8.871310 9.091630 9.042237 29 C 7.671762 7.947194 7.782053 7.900417 7.883252 30 C 6.365359 6.746650 6.682011 6.777375 6.653782 31 C 9.925108 10.165397 10.063477 10.287663 10.313632 32 H 5.546281 6.172335 6.862286 6.520830 5.704340 33 H 5.512584 6.112408 6.000134 4.918078 3.920385 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395637 4.394363 3.716521 2.708997 37 H 5.579952 6.385132 7.204803 7.609466 7.135621 38 H 7.262245 7.902804 8.427203 8.776952 8.434035 39 H 9.229295 9.676631 9.958021 10.307166 10.139908 40 H 8.128680 8.299202 7.947091 7.990277 8.070956 41 H 5.772435 6.113036 5.893500 5.864600 5.762564 42 H 4.309330 5.251266 5.279072 4.282277 2.975567 43 H 4.676043 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295024 7.319068 9.048438 9.453519 10.878665 33 H 5.002705 6.455970 8.792332 8.602980 9.779280 34 H 2.953044 3.062203 4.298923 4.661960 5.985749 35 H 4.925167 5.327597 6.757437 6.302716 6.966289 36 H 1.085130 2.130342 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840284 2.737379 2.738098 2.162765 39 H 8.220328 6.865087 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147706 42 H 2.758860 4.154237 6.485831 6.219351 7.373296 43 H 3.083159 4.120396 6.095783 6.160560 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597632 12.712129 11.339856 33 H 11.050663 12.175297 12.169556 11.034275 9.786150 34 H 6.959058 8.217551 8.618666 7.865127 6.540040 35 H 8.148035 8.965731 8.753421 7.673447 6.706374 36 H 6.255374 7.325715 7.328333 6.259440 4.971743 37 H 2.922493 4.252458 5.282280 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736374 9.784383 8.718147 7.449965 43 H 8.519374 9.748357 10.033691 9.152511 7.834425 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458317 4.167036 0.000000 34 H 10.004980 5.503865 6.081060 0.000000 35 H 9.855117 7.875587 6.994304 4.191256 0.000000 36 H 8.646493 6.864667 4.863673 3.962580 5.180610 37 H 6.621882 9.745297 9.770688 5.004182 7.561240 38 H 4.582915 11.781659 11.257164 6.903982 8.592436 39 H 2.675719 14.045219 13.147575 9.022984 9.920045 40 H 2.676320 13.173747 11.220478 8.446116 7.760213 41 H 4.595836 10.704774 8.914371 6.102974 5.948078 42 H 11.093311 5.195741 2.573334 4.785473 6.273277 43 H 11.398783 4.810912 3.530617 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279646 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591354 6.321158 4.956601 4.303256 0.000000 41 H 4.195511 4.776357 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824423 10.690401 8.998533 43 H 3.228096 6.971490 8.519766 10.598542 9.611405 41 42 43 41 H 0.000000 42 H 6.658463 0.000000 43 H 7.237086 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198431381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856937909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000005 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1772 1311. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001399 -0.000000210 -0.000000056 2 9 -0.000000236 -0.000001613 0.000000074 3 9 -0.000001086 0.000001166 -0.000000050 4 8 0.000001056 0.000000747 0.000000063 5 1 0.000001203 0.000000768 -0.000000229 6 7 -0.000000076 0.000001891 0.000000202 7 7 0.000000589 0.000001507 -0.000000238 8 7 0.000000301 0.000001826 0.000000099 9 7 0.000000114 -0.000000170 -0.000000051 10 7 -0.000001020 -0.000001960 0.000000110 11 6 0.000000771 0.000001586 -0.000000285 12 6 -0.000000062 0.000002133 -0.000000179 13 6 0.000000183 0.000001681 0.000000072 14 6 0.000000254 0.000000824 -0.000000052 15 6 -0.000000171 0.000000164 0.000000039 16 6 -0.000000061 -0.000000514 -0.000000095 17 6 -0.000000473 -0.000000967 0.000000052 18 6 -0.000001175 -0.000000734 0.000000198 19 6 -0.000001772 -0.000000239 0.000000238 20 6 -0.000001096 0.000000480 0.000000074 21 6 0.000000030 0.000000600 -0.000000033 22 6 0.000000379 0.000000118 -0.000000101 23 6 0.000001116 -0.000000731 -0.000000086 24 6 0.000000506 -0.000000628 -0.000000030 25 6 0.000000220 -0.000000921 0.000000005 26 6 0.000000635 -0.000001219 0.000000024 27 6 0.000000394 -0.000001458 -0.000000070 28 6 -0.000000465 -0.000001382 0.000000140 29 6 -0.000000885 -0.000001174 0.000000121 30 6 -0.000000553 -0.000000713 0.000000108 31 6 -0.000000534 -0.000001756 -0.000000028 32 1 0.000000981 0.000001448 -0.000000104 33 1 -0.000000697 0.000002334 0.000000042 34 1 0.000000594 -0.000000636 -0.000000071 35 1 -0.000001607 -0.000001371 0.000000210 36 1 -0.000000389 0.000000893 0.000000054 37 1 0.000001623 -0.000001058 -0.000000119 38 1 0.000001254 -0.000001301 -0.000000114 39 1 0.000000725 -0.000001783 -0.000000050 40 1 -0.000001449 -0.000001020 0.000000143 41 1 -0.000000909 -0.000000534 0.000000088 42 1 -0.000000297 0.000001907 -0.000000004 43 1 0.000000684 0.000002019 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000070 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.64D-12 DEPred=-4.69D-12 R=-7.76D-01 Trust test=-7.76D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.21123477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20509 0.79491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 -0.00000 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0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.625477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728612 5.240398 7.314389 2 9 0 -1.080640 8.017060 3.886976 3 9 0 3.943594 9.708302 4.068811 4 8 0 3.113804 5.632461 4.849649 5 1 0 3.281609 5.418360 3.910219 6 7 0 5.204514 7.488161 0.927167 7 7 0 4.348029 6.049863 2.433590 8 7 0 4.956677 7.084297 3.061660 9 7 0 2.067634 7.504430 8.474065 10 7 0 -0.542176 9.411712 15.373006 11 6 0 4.520774 6.341023 1.156792 12 6 0 5.456272 7.929061 2.149079 13 6 0 4.961086 7.153302 4.512954 14 6 0 3.563056 6.915950 5.054271 15 6 0 2.450659 8.030457 4.956273 16 6 0 1.092895 7.559614 4.618204 17 6 0 0.153863 8.435516 4.211339 18 6 0 0.396584 9.854033 4.352574 19 6 0 1.686348 10.264960 4.332890 20 6 0 2.694058 9.394442 4.473606 21 6 0 3.120401 7.537274 6.307375 22 6 0 2.339103 6.871209 7.369666 23 6 0 1.068045 5.464926 8.880159 24 6 0 1.346598 6.719944 9.346404 25 6 0 0.942619 7.281768 10.650067 26 6 0 0.409589 6.470483 11.659739 27 6 0 0.023980 7.013121 12.874824 28 6 0 0.173797 8.386755 13.098862 29 6 0 0.711844 9.207157 12.101292 30 6 0 1.091841 8.653215 10.888934 31 6 0 -0.222069 8.953559 14.356571 32 1 0 4.140578 5.702639 0.372673 33 1 0 5.982657 8.833442 2.414488 34 1 0 0.856275 6.508210 4.715127 35 1 0 -0.442617 10.492097 4.624798 36 1 0 3.766578 8.309372 6.712130 37 1 0 0.510216 4.672850 9.357709 38 1 0 0.301890 5.402400 11.507387 39 1 0 -0.386427 6.377733 13.651179 40 1 0 0.828535 10.270484 12.276998 41 1 0 1.508872 9.282355 10.111875 42 1 0 5.361584 8.118937 4.807352 43 1 0 5.603859 6.362667 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229618 0.000000 3 F 5.949965 5.304365 0.000000 4 O 2.854368 4.920001 4.232108 0.000000 5 H 3.745910 5.077695 4.343613 0.978021 0.000000 6 N 7.611238 6.967306 4.048317 4.816695 4.108557 7 N 5.598105 5.954212 4.027616 2.744973 1.927817 8 N 5.648546 6.164446 2.987657 2.949731 2.510229 9 N 2.566247 5.587110 5.270915 4.211311 5.162763 10 N 9.354018 11.582914 12.165316 11.763927 12.726495 11 C 6.850076 6.452816 4.489049 4.014825 3.157245 12 C 6.914101 6.764558 3.023122 4.249071 3.759574 13 C 4.685737 6.135175 2.785781 2.416355 2.488766 14 C 3.358689 4.913138 2.985493 1.375151 1.905476 15 C 3.723774 3.689667 2.414872 2.490284 2.933897 16 C 3.612799 2.338419 3.611811 2.802064 3.142718 17 C 4.724144 1.343247 4.000295 4.126235 4.356225 18 C 5.642010 2.402799 3.561325 5.045002 5.309824 19 C 5.842717 3.592787 2.339821 4.874907 5.119866 20 C 5.124277 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225241 2.398608 3.203458 22 C 1.742210 5.013656 4.638872 2.912927 3.868703 23 C 1.714175 6.005173 7.030226 4.523075 5.440803 24 C 2.542454 6.113865 6.597550 4.952418 5.915276 25 C 3.988950 7.097438 7.629341 6.409299 7.373514 26 C 4.704784 8.064027 8.977463 7.375120 8.331298 27 C 6.080029 9.110954 10.008658 8.709573 9.670550 28 C 6.765880 9.304253 9.874192 9.180375 10.144014 29 C 6.299478 8.491425 8.672721 8.434109 9.383621 30 C 4.982988 7.358790 7.467247 7.048848 7.997614 31 C 8.196648 10.546402 11.124765 10.608455 11.571502 32 H 7.363333 6.705817 5.453950 4.593746 3.651421 33 H 7.417270 7.261189 2.767660 4.940304 4.603874 34 H 3.020676 2.591158 4.493311 2.425175 2.778110 35 H 6.287168 2.660313 4.490245 6.026173 6.334294 36 H 3.732911 5.618048 2.995909 3.325779 4.055102 37 H 2.445763 6.606321 8.069467 5.293594 6.157236 38 H 4.432043 8.174258 9.334624 7.230855 8.160633 39 H 6.776564 9.925169 11.030119 9.501262 10.452807 40 H 7.123158 8.894680 8.797384 9.049819 9.978159 41 H 4.920531 6.859731 6.529006 6.602164 7.518882 42 H 5.269697 6.508434 2.254378 3.352144 3.524806 43 H 4.697693 6.961449 3.828026 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149570 0.000000 10 N 15.665464 14.235330 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188090 14.596297 13 C 3.609606 2.432523 1.452940 4.917902 12.382530 14 C 4.478258 2.869540 2.437421 3.778570 11.382357 15 C 4.910346 3.726485 3.280991 3.577468 10.925807 16 C 5.525782 4.200927 4.192562 3.977541 11.034922 17 C 6.098552 5.142253 5.120018 4.764481 11.225874 18 C 6.359791 5.811035 5.489294 5.029884 11.069185 19 C 5.629125 5.334691 4.735789 4.991516 11.295066 20 C 4.744842 4.252469 3.528429 4.468582 11.369716 21 C 5.769973 4.327317 3.756563 2.409137 9.955584 22 C 7.077924 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256631 7.183227 2.307307 7.767046 24 C 9.292859 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586942 2.459719 5.389567 26 C 11.798944 10.040421 9.745755 3.737202 4.831670 27 C 13.031120 11.342162 10.983385 4.876944 3.509229 28 C 13.200975 11.689025 11.194541 5.074826 2.595166 29 C 12.165529 10.800685 10.209803 4.230155 3.509776 30 C 10.840122 9.427251 8.869312 2.846659 4.832414 31 C 14.558300 13.094836 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146064 33 H 2.151143 3.228109 2.128609 7.335677 14.520021 34 H 5.849455 4.196170 4.458602 4.073016 11.134468 35 H 7.388247 6.890946 6.573347 5.481275 10.802830 36 H 6.017296 4.873333 4.030270 2.576579 9.736082 37 H 10.051689 8.035446 8.076282 3.350257 7.729692 38 H 11.845977 9.956115 9.789082 4.091139 5.632943 39 H 13.942458 12.180183 11.882167 5.839038 3.491988 40 H 12.478348 11.273560 10.588474 4.862994 3.493080 41 H 10.061599 8.801471 8.150114 2.481059 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172046 43 H 4.155992 2.792320 2.085213 5.150360 12.513566 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644956 4.113919 2.695956 1.577706 0.000000 16 C 5.021622 5.027140 3.890896 2.589625 1.476315 17 C 5.725999 5.711827 4.984420 3.826515 2.448320 18 C 6.289928 5.844771 5.306067 4.376215 2.812313 19 C 5.789546 4.943459 4.520923 3.906186 2.442495 20 C 4.864310 3.896229 3.188051 2.689843 1.467197 21 C 5.469970 4.785523 2.599136 1.467058 1.586588 22 C 6.606103 6.171736 3.887824 2.619374 2.679696 23 C 8.505250 8.404519 6.089241 4.792490 4.887786 24 C 8.791400 8.375732 6.050997 4.834616 4.712711 25 C 10.188742 9.646702 7.336807 6.189786 5.937509 26 C 11.279650 10.865042 8.500524 7.333144 7.178854 27 C 12.569214 12.057792 9.711619 8.584611 8.344291 28 C 12.872228 12.166009 9.907440 8.852445 8.462435 29 C 11.937535 11.099084 8.936289 7.939745 7.447107 30 C 10.574422 9.795802 7.607492 6.570258 6.118063 31 C 14.267238 13.502445 11.269553 10.247527 9.816374 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061982 4.424982 34 H 5.110602 5.455584 4.160107 2.758248 2.217531 35 H 7.341235 6.891679 6.352958 5.386900 3.813213 36 H 5.941800 4.880691 2.756760 2.175212 2.211894 37 H 9.280217 9.329027 7.030970 5.733316 5.866130 38 H 11.216720 10.978598 8.584629 7.387066 7.378413 39 H 13.423549 12.993924 10.616240 9.476018 9.294189 40 H 12.358489 11.378618 9.331408 8.420112 7.825728 41 H 9.895277 8.989967 6.913651 5.949698 5.388363 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741732 4.075267 3.659969 2.644533 22 C 3.097981 4.146971 4.666205 4.600614 3.857443 23 C 4.748957 5.608744 6.341462 6.640804 6.123946 24 C 4.808876 5.543889 5.971883 6.149625 5.719506 25 C 6.040129 6.588664 6.824450 7.025617 6.758668 26 C 7.157956 7.707491 8.052531 8.349305 8.087574 27 C 8.343441 8.780436 8.991015 9.289917 9.131290 28 C 8.570324 8.887679 8.871307 9.091629 9.042244 29 C 7.671780 7.947209 7.782060 7.900422 7.883263 30 C 6.365377 6.746664 6.682017 6.777380 6.653793 31 C 9.925120 10.165404 10.063476 10.287663 10.313640 32 H 5.546283 6.172347 6.862301 6.520838 5.704338 33 H 5.512602 6.112435 6.000166 4.918107 3.920404 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394353 3.716512 2.708997 37 H 5.579949 6.385121 7.204787 7.609454 7.135619 38 H 7.262238 7.902786 8.427179 8.776936 8.434034 39 H 9.229294 9.676619 9.958003 10.307154 10.139909 40 H 8.128704 8.299225 7.947107 7.990289 8.070969 41 H 5.772461 6.113061 5.893518 5.864613 5.762578 42 H 4.309330 5.251268 5.279072 4.282276 2.975566 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950442 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295025 7.319070 9.048440 9.453522 10.878668 33 H 5.002713 6.455977 8.792338 8.602987 9.779286 34 H 2.953048 3.062210 4.298927 4.661971 5.985763 35 H 4.925155 5.327580 6.757414 6.302698 6.966273 36 H 1.085130 2.130341 4.480324 3.914331 4.953591 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485148 3.744679 4.035371 2.679222 2.147707 42 H 2.758860 4.154235 6.485831 6.219348 7.373292 43 H 3.083157 4.120394 6.095782 6.160555 7.452828 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597636 12.712134 11.339861 33 H 11.050671 12.175304 12.169561 11.034278 9.786154 34 H 6.959065 8.217560 8.618684 7.865151 6.540064 35 H 8.148008 8.965708 8.753410 7.673448 6.706374 36 H 6.255376 7.325715 7.328329 6.259431 4.971734 37 H 2.922491 4.252457 5.282281 5.303569 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784375 8.718134 7.449954 43 H 8.519372 9.748352 10.033680 9.152494 7.834409 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.004999 5.503862 6.081072 0.000000 35 H 9.855108 7.875605 6.994337 4.191257 0.000000 36 H 8.646488 6.864667 4.863680 3.962584 5.180595 37 H 6.621883 9.745300 9.770694 5.004185 7.561215 38 H 4.582915 11.781660 11.257174 6.903981 8.592400 39 H 2.675719 14.045221 13.147583 9.022990 9.920015 40 H 2.676319 13.173753 11.220479 8.446144 7.760226 41 H 4.595836 10.704779 8.914373 6.103004 5.948093 42 H 11.093303 5.195741 2.573333 4.785473 6.273274 43 H 11.398770 4.810915 3.530611 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591588 2.279640 0.000000 39 H 8.314390 4.705792 2.453751 0.000000 40 H 6.591343 6.321161 4.956601 4.303257 0.000000 41 H 4.195497 4.776361 4.296313 4.955367 2.475280 42 H 2.491684 7.491131 8.824429 10.690402 8.998516 43 H 3.228094 6.971490 8.519771 10.598540 9.611383 41 42 43 41 H 0.000000 42 H 6.658446 0.000000 43 H 7.237064 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259055 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195695638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854202241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000006 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2151 417. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000000275 -0.000000102 2 9 -0.000000261 -0.000001647 0.000000045 3 9 -0.000001236 0.000001136 0.000000148 4 8 0.000001092 0.000000715 -0.000000103 5 1 0.000001206 0.000000772 -0.000000125 6 7 -0.000000072 0.000002120 -0.000000073 7 7 0.000000996 0.000001475 -0.000000092 8 7 0.000000215 0.000001747 -0.000000130 9 7 0.000000023 -0.000000141 -0.000000027 10 7 -0.000000958 -0.000001968 0.000000054 11 6 0.000000544 0.000001498 -0.000000030 12 6 -0.000000192 0.000002073 0.000000172 13 6 0.000000235 0.000001713 -0.000000126 14 6 0.000000292 0.000000730 -0.000000048 15 6 -0.000000273 0.000000432 -0.000000044 16 6 0.000000053 -0.000000519 0.000000086 17 6 -0.000000522 -0.000000957 0.000000071 18 6 -0.000001274 -0.000000942 0.000000127 19 6 -0.000001509 -0.000000014 0.000000100 20 6 -0.000001007 0.000000321 0.000000113 21 6 0.000000072 0.000000546 -0.000000043 22 6 0.000000396 0.000000078 -0.000000014 23 6 0.000001229 -0.000000716 -0.000000097 24 6 0.000000494 -0.000000574 -0.000000035 25 6 0.000000204 -0.000000879 0.000000012 26 6 0.000000742 -0.000001223 -0.000000056 27 6 0.000000419 -0.000001554 -0.000000010 28 6 -0.000000405 -0.000001467 0.000000008 29 6 -0.000000896 -0.000001046 0.000000018 30 6 -0.000000613 -0.000000827 0.000000036 31 6 -0.000000714 -0.000001652 0.000000266 32 1 0.000000987 0.000001444 -0.000000147 33 1 -0.000000739 0.000002384 0.000000014 34 1 0.000000578 -0.000000593 -0.000000027 35 1 -0.000001649 -0.000001314 0.000000123 36 1 -0.000000391 0.000000888 0.000000032 37 1 0.000001636 -0.000001052 -0.000000132 38 1 0.000001319 -0.000001293 -0.000000077 39 1 0.000000774 -0.000001785 -0.000000008 40 1 -0.000001516 -0.000001002 0.000000138 41 1 -0.000000963 -0.000000523 0.000000072 42 1 -0.000000322 0.000001875 -0.000000001 43 1 0.000000671 0.000002015 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000082 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities 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= -1.49D-10 DEPred=-1.63D-11 R= 9.18D+00 Trust test= 9.18D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.83418108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32996 0.67004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000056 0.000004 NO Predicted change in Energy=-6.389196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728656 5.240377 7.314403 2 9 0 -1.080644 8.017120 3.887064 3 9 0 3.943614 9.708287 4.068795 4 8 0 3.113791 5.632454 4.849635 5 1 0 3.281581 5.418362 3.910200 6 7 0 5.204507 7.488154 0.927149 7 7 0 4.347990 6.049868 2.433565 8 7 0 4.956668 7.084282 3.061640 9 7 0 2.067649 7.504421 8.474062 10 7 0 -0.542259 9.411731 15.372960 11 6 0 4.520738 6.341032 1.156768 12 6 0 5.456284 7.929038 2.149063 13 6 0 4.961088 7.153277 4.512934 14 6 0 3.563060 6.915936 5.054262 15 6 0 2.450678 8.030458 4.956287 16 6 0 1.092900 7.559636 4.618239 17 6 0 0.153871 8.435556 4.211406 18 6 0 0.396615 9.854068 4.352652 19 6 0 1.686384 10.264975 4.332943 20 6 0 2.694086 9.394444 4.473625 21 6 0 3.120429 7.537256 6.307378 22 6 0 2.339130 6.871194 7.369670 23 6 0 1.068080 5.464909 8.880168 24 6 0 1.346617 6.719934 9.346404 25 6 0 0.942621 7.281765 10.650058 26 6 0 0.409652 6.470471 11.659755 27 6 0 0.024022 7.013115 12.874831 28 6 0 0.173758 8.386764 13.098834 29 6 0 0.711746 9.207175 12.101239 30 6 0 1.091764 8.653226 10.888891 31 6 0 -0.222130 8.953574 14.356534 32 1 0 4.140522 5.702664 0.372647 33 1 0 5.982694 8.833403 2.414476 34 1 0 0.856270 6.508235 4.715156 35 1 0 -0.442572 10.492140 4.624903 36 1 0 3.766623 8.309341 6.712132 37 1 0 0.510252 4.672834 9.357721 38 1 0 0.302019 5.402378 11.507429 39 1 0 -0.386337 6.377721 13.651206 40 1 0 0.828375 10.270512 12.276919 41 1 0 1.508751 9.282373 10.111813 42 1 0 5.361599 8.118906 4.807335 43 1 0 5.603856 6.362632 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949978 5.304361 0.000000 4 O 2.854366 4.920006 4.232107 0.000000 5 H 3.745911 5.077705 4.343604 0.978022 0.000000 6 N 7.611245 6.967354 4.048306 4.816701 4.108561 7 N 5.598103 5.954225 4.027596 2.744972 1.927817 8 N 5.648543 6.164466 2.987648 2.949732 2.510231 9 N 2.566247 5.587054 5.270925 4.211312 5.162762 10 N 9.354015 11.582772 12.165326 11.763928 12.726493 11 C 6.850082 6.452849 4.489028 4.014828 3.157248 12 C 6.914105 6.764601 3.023122 4.249077 3.759578 13 C 4.685726 6.135182 2.785784 2.416355 2.488767 14 C 3.358686 4.913140 2.985498 1.375151 1.905475 15 C 3.723786 3.689668 2.414873 2.490285 2.933896 16 C 3.612817 2.338419 3.611808 2.802066 3.142722 17 C 4.724162 1.343247 4.000292 4.126238 4.356232 18 C 5.642025 2.402799 3.561324 5.045004 5.309829 19 C 5.842729 3.592785 2.339822 4.874906 5.119866 20 C 5.124290 4.060746 1.350447 3.803958 4.058550 21 C 2.868237 4.872084 3.225254 2.398610 3.203458 22 C 1.742210 5.013636 4.638884 2.912929 3.868703 23 C 1.714175 6.005155 7.030239 4.523075 5.440803 24 C 2.542454 6.113811 6.597561 4.952419 5.915276 25 C 3.988949 7.097355 7.629351 6.409299 7.373513 26 C 4.704784 8.063984 8.977473 7.375119 8.331298 27 C 6.080028 9.110888 10.008667 8.709574 9.670550 28 C 6.765878 9.304132 9.874201 9.180376 10.144011 29 C 6.299476 8.491264 8.672730 8.434110 9.383617 30 C 4.982985 7.358640 7.467257 7.048850 7.997611 31 C 8.196646 10.546270 11.124774 10.608456 11.571500 32 H 7.363341 6.705849 5.453925 4.593749 3.651423 33 H 7.417275 7.261238 2.767678 4.940311 4.603880 34 H 3.020696 2.591159 4.493308 2.425176 2.778113 35 H 6.287182 2.660314 4.490246 6.026174 6.334299 36 H 3.732905 5.618042 2.995932 3.325779 4.055102 37 H 2.445765 6.606307 8.069480 5.293594 6.157237 38 H 4.432043 8.174265 9.334632 7.230853 8.160634 39 H 6.776564 9.925128 11.030129 9.501262 10.452808 40 H 7.123155 8.894481 8.797393 9.049821 9.978155 41 H 4.920528 6.859543 6.529015 6.602165 7.518877 42 H 5.269686 6.508437 2.254386 3.352144 3.524807 43 H 4.697674 6.961456 3.828031 2.595567 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618405 6.149574 0.000000 10 N 15.665469 14.235329 13.682975 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400105 12 C 1.323194 2.200122 1.340159 7.188099 14.596313 13 C 3.609605 2.432525 1.452940 4.917909 12.382552 14 C 4.478264 2.869537 2.437422 3.778571 11.382362 15 C 4.910359 3.726480 3.280994 3.577453 10.925779 16 C 5.525809 4.200929 4.192572 3.977506 11.034855 17 C 6.098593 5.142261 5.120035 4.764431 11.225766 18 C 6.359831 5.811041 5.489309 5.029833 11.069071 19 C 5.629153 5.334689 4.735798 4.991482 11.294993 20 C 4.744855 4.252461 3.528431 4.468569 11.369685 21 C 5.769978 4.327314 3.756564 2.409138 9.955587 22 C 7.077930 5.392144 5.045397 1.301677 8.877465 23 C 9.189889 7.256629 7.183227 2.307308 7.767042 24 C 9.292864 7.566014 7.256960 1.377057 6.865348 25 C 10.617967 8.979135 8.586947 2.459720 5.389566 26 C 11.798947 10.040418 9.745753 3.737198 4.831670 27 C 13.031124 11.342159 10.983386 4.876941 3.509228 28 C 13.200979 11.689023 11.194550 5.074826 2.595166 29 C 12.165534 10.800684 10.209818 4.230160 3.509776 30 C 10.840127 9.427249 8.869325 2.846665 4.832415 31 C 14.558304 13.094834 12.565382 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146053 33 H 2.151142 3.228110 2.128609 7.335691 14.520048 34 H 5.849479 4.196173 4.458611 4.072985 11.134404 35 H 7.388289 6.890952 6.573361 5.481213 10.802682 36 H 6.017299 4.873330 4.030269 2.576588 9.736101 37 H 10.051697 8.035446 8.076282 3.350258 7.729684 38 H 11.845977 9.956110 9.789071 4.091131 5.632943 39 H 13.942461 12.180180 11.882164 5.839034 3.491986 40 H 12.478354 11.273559 10.588495 4.863001 3.493081 41 H 10.061605 8.801469 8.150133 2.481069 5.648278 42 H 3.934256 3.308036 2.069267 4.967150 12.172073 43 H 4.155988 2.792328 2.085213 5.150372 12.513605 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612597 1.517844 0.000000 15 C 4.644960 4.113935 2.695954 1.577705 0.000000 16 C 5.021638 5.027167 3.890899 2.589625 1.476316 17 C 5.726025 5.711865 4.984425 3.826516 2.448321 18 C 6.289951 5.844809 5.306070 4.376215 2.812313 19 C 5.789557 4.943489 4.520924 3.906185 2.442493 20 C 4.864311 3.896247 3.188052 2.689843 1.467197 21 C 5.469972 4.785530 2.599133 1.467058 1.586588 22 C 6.606105 6.171744 3.887824 2.619373 2.679693 23 C 8.505254 8.404525 6.089239 4.792490 4.887786 24 C 8.791401 8.375740 6.051001 4.834616 4.712701 25 C 10.188741 9.646711 7.336817 6.189787 5.937491 26 C 11.279651 10.865044 8.500520 7.333141 7.178846 27 C 12.569214 12.057798 9.711621 8.584610 8.344278 28 C 12.872225 12.166022 9.907456 8.852448 8.462410 29 C 11.937530 11.099103 8.936318 7.939751 7.447072 30 C 10.574418 9.795820 7.607519 6.570265 6.118029 31 C 14.267234 13.502459 11.269573 10.247531 9.816347 32 H 1.080243 3.137455 4.463137 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061993 4.425005 34 H 5.110617 5.455607 4.160109 2.758247 2.217532 35 H 7.341260 6.891718 6.352959 5.386898 3.813212 36 H 5.941801 4.880696 2.756756 2.175212 2.211895 37 H 9.280222 9.329033 7.030967 5.733315 5.866133 38 H 11.216722 10.978592 8.584610 7.387057 7.378415 39 H 13.423550 12.993926 10.616235 9.476014 9.294181 40 H 12.358483 11.378643 9.331449 8.420122 7.825686 41 H 9.895270 8.989990 6.913691 5.949708 5.388317 42 H 4.146628 2.666726 1.086057 2.177809 2.916071 43 H 3.904383 3.175894 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741725 4.075259 3.659964 2.644535 22 C 3.097969 4.146953 4.666187 4.600603 3.857442 23 C 4.748951 5.608730 6.341449 6.640797 6.123949 24 C 4.808847 5.543844 5.971839 6.149598 5.719497 25 C 6.040086 6.588597 6.824382 7.025573 6.758651 26 C 7.157937 7.707457 8.052494 8.349281 8.087566 27 C 8.343410 8.780383 8.990960 9.289881 9.131277 28 C 8.570265 8.887584 8.871209 9.091566 9.042218 29 C 7.671698 7.947081 7.781926 7.900335 7.883225 30 C 6.365298 6.746543 6.681892 6.777298 6.653757 31 C 9.925056 10.165301 10.063369 10.287593 10.313611 32 H 5.546296 6.172370 6.862320 6.520845 5.704335 33 H 5.512635 6.112481 6.000214 4.918150 3.920434 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395627 4.394347 3.716510 2.709003 37 H 5.579946 6.385111 7.204778 7.609450 7.135624 38 H 7.262245 7.902789 8.427178 8.776934 8.434037 39 H 9.229277 9.676587 9.957967 10.307131 10.139902 40 H 8.128603 8.299068 7.946940 7.990180 8.070921 41 H 5.772357 6.112905 5.893354 5.864504 5.762529 42 H 4.309330 5.251269 5.279071 4.282274 2.975565 43 H 4.676047 5.872340 6.293944 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409572 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319072 9.048444 9.453521 10.878663 33 H 5.002724 6.455987 8.792347 8.602999 9.779302 34 H 2.953045 3.062198 4.298920 4.661943 5.985722 35 H 4.925143 5.327557 6.757396 6.302643 6.966187 36 H 1.085130 2.130342 4.480324 3.914336 4.953601 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288217 4.840278 2.737382 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485161 3.744685 4.035364 2.679222 2.147706 42 H 2.758856 4.154234 6.485828 6.219352 7.373302 43 H 3.083153 4.120393 6.095777 6.160562 7.452845 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227527 13.597627 12.712119 11.339848 33 H 11.050676 12.175313 12.169582 11.034309 9.786183 34 H 6.959048 8.217532 8.618628 7.865074 6.539989 35 H 8.147960 8.965636 8.753283 7.673277 6.706216 36 H 6.255371 7.325716 7.328344 6.259461 4.971764 37 H 2.922495 4.252457 5.282274 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736374 9.784395 8.718170 7.449987 43 H 8.519369 9.748359 10.033710 9.152543 7.834455 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458344 4.167037 0.000000 34 H 10.004939 5.503875 6.081099 0.000000 35 H 9.854969 7.875628 6.994386 4.191258 0.000000 36 H 8.646505 6.864666 4.863689 3.962582 5.180585 37 H 6.621876 9.745306 9.770702 5.004182 7.561201 38 H 4.582916 11.781666 11.257167 6.903991 8.592396 39 H 2.675719 14.045223 13.147587 9.022976 9.919967 40 H 2.676319 13.173734 11.220520 8.446051 7.760011 41 H 4.595836 10.704760 8.914412 6.102907 5.947888 42 H 11.093326 5.195740 2.573333 4.785473 6.273270 43 H 11.398805 4.810920 3.530600 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591569 2.279658 0.000000 39 H 8.314383 4.705796 2.453753 0.000000 40 H 6.591384 6.321148 4.956601 4.303256 0.000000 41 H 4.195546 4.776348 4.296313 4.955367 2.475281 42 H 2.491679 7.491128 8.824405 10.690395 8.998567 43 H 3.228087 6.971485 8.519744 10.598535 9.611450 41 42 43 41 H 0.000000 42 H 6.658497 0.000000 43 H 7.237129 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259069 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205182892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863689254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000009 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2010 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2817. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3339 2662. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001133 -0.000000360 -0.000000209 2 9 -0.000000315 -0.000001701 0.000000060 3 9 -0.000001248 0.000001130 0.000000221 4 8 0.000001039 0.000000348 -0.000000429 5 1 0.000001112 0.000000765 0.000000015 6 7 0.000000336 0.000002046 -0.000000442 7 7 0.000000895 0.000001396 0.000000174 8 7 0.000000298 0.000001614 -0.000000214 9 7 -0.000000023 -0.000000046 0.000000092 10 7 -0.000000820 -0.000001911 0.000000208 11 6 0.000000536 0.000001859 0.000000187 12 6 -0.000000610 0.000002005 0.000000072 13 6 0.000000236 0.000001607 -0.000000138 14 6 0.000000719 0.000001439 -0.000000007 15 6 -0.000000470 -0.000000074 -0.000000012 16 6 0.000000074 -0.000000349 0.000000067 17 6 -0.000000449 -0.000000913 0.000000005 18 6 -0.000001503 -0.000000956 0.000000111 19 6 -0.000001278 -0.000000007 0.000000068 20 6 -0.000000955 0.000000410 0.000000105 21 6 -0.000000060 0.000000480 0.000000131 22 6 0.000000492 0.000000010 0.000000022 23 6 0.000001309 -0.000000717 -0.000000134 24 6 0.000000544 -0.000000512 -0.000000069 25 6 0.000000183 -0.000000812 -0.000000037 26 6 0.000000646 -0.000001280 -0.000000110 27 6 0.000000321 -0.000001565 0.000000078 28 6 -0.000000263 -0.000001443 0.000000018 29 6 -0.000000823 -0.000000951 0.000000137 30 6 -0.000000523 -0.000000900 0.000000020 31 6 -0.000000964 -0.000001751 0.000000059 32 1 0.000001026 0.000001462 -0.000000089 33 1 -0.000000769 0.000002354 0.000000029 34 1 0.000000586 -0.000000585 -0.000000032 35 1 -0.000001601 -0.000001334 0.000000196 36 1 -0.000000445 0.000000954 -0.000000054 37 1 0.000001706 -0.000001046 -0.000000186 38 1 0.000001220 -0.000001215 -0.000000080 39 1 0.000000721 -0.000001765 -0.000000062 40 1 -0.000001410 -0.000001062 0.000000158 41 1 -0.000000907 -0.000000538 0.000000121 42 1 -0.000000321 0.000001875 0.000000017 43 1 0.000000624 0.000002038 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000080 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities 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= 1.57D-10 DEPred=-6.39D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-9.64860431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74029 0.25971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.785455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728636 5.240385 7.314400 2 9 0 -1.080624 8.017087 3.886990 3 9 0 3.943626 9.708300 4.068853 4 8 0 3.113798 5.632458 4.849643 5 1 0 3.281599 5.418360 3.910212 6 7 0 5.204472 7.488170 0.927156 7 7 0 4.348013 6.049857 2.433581 8 7 0 4.956665 7.084289 3.061650 9 7 0 2.067645 7.504423 8.474069 10 7 0 -0.542219 9.411724 15.372984 11 6 0 4.520739 6.341029 1.156783 12 6 0 5.456244 7.929063 2.149068 13 6 0 4.961090 7.153285 4.512944 14 6 0 3.563062 6.915941 5.054272 15 6 0 2.450672 8.030460 4.956289 16 6 0 1.092905 7.559629 4.618224 17 6 0 0.153881 8.435536 4.211351 18 6 0 0.396614 9.854051 4.352579 19 6 0 1.686381 10.264972 4.332900 20 6 0 2.694082 9.394445 4.473628 21 6 0 3.120421 7.537261 6.307383 22 6 0 2.339122 6.871197 7.369674 23 6 0 1.068066 5.464915 8.880167 24 6 0 1.346610 6.719936 9.346408 25 6 0 0.942620 7.281764 10.650066 26 6 0 0.409622 6.470475 11.659751 27 6 0 0.024001 7.013117 12.874831 28 6 0 0.173774 8.386759 13.098849 29 6 0 0.711791 9.207165 12.101267 30 6 0 1.091801 8.653219 10.888915 31 6 0 -0.222104 8.953566 14.356554 32 1 0 4.140537 5.702649 0.372664 33 1 0 5.982628 8.833445 2.414478 34 1 0 0.856275 6.508228 4.715154 35 1 0 -0.442585 10.492123 4.624793 36 1 0 3.766607 8.309352 6.712137 37 1 0 0.510238 4.672839 9.357719 38 1 0 0.301958 5.402387 11.507413 39 1 0 -0.386382 6.377726 13.651196 40 1 0 0.828450 10.270497 12.276959 41 1 0 1.508809 9.282362 10.111846 42 1 0 5.361600 8.118913 4.807345 43 1 0 5.603858 6.362639 4.907855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949960 5.304372 0.000000 4 O 2.854368 4.919993 4.232108 0.000000 5 H 3.745912 5.077687 4.343620 0.978021 0.000000 6 N 7.611232 6.967267 4.048329 4.816689 4.108550 7 N 5.598105 5.954200 4.027636 2.744971 1.927815 8 N 5.648543 6.164427 2.987664 2.949728 2.510225 9 N 2.566248 5.587102 5.270892 4.211312 5.162764 10 N 9.354017 11.582874 12.165284 11.763929 12.726495 11 C 6.850073 6.452788 4.489068 4.014820 3.157240 12 C 6.914094 6.764523 3.023123 4.249065 3.759567 13 C 4.685733 6.135167 2.785777 2.416354 2.488763 14 C 3.358688 4.913135 2.985490 1.375151 1.905477 15 C 3.723781 3.689666 2.414870 2.490286 2.933903 16 C 3.612813 2.338418 3.611815 2.802062 3.142720 17 C 4.724168 1.343247 4.000300 4.126230 4.356220 18 C 5.642037 2.402798 3.561326 5.044999 5.309820 19 C 5.842739 3.592790 2.339821 4.874908 5.119867 20 C 5.124284 4.060747 1.350447 3.803958 4.058555 21 C 2.868238 4.872095 3.225228 2.398608 3.203458 22 C 1.742211 5.013662 4.638858 2.912928 3.868704 23 C 1.714175 6.005188 7.030214 4.523076 5.440804 24 C 2.542454 6.113862 6.597530 4.952419 5.915277 25 C 3.988950 7.097423 7.629317 6.409300 7.373515 26 C 4.704785 8.064035 8.977440 7.375121 8.331299 27 C 6.080029 9.110951 10.008632 8.709575 9.670552 28 C 6.765879 9.304221 9.874163 9.180377 10.144014 29 C 6.299477 8.491371 8.672690 8.434110 9.383620 30 C 4.982987 7.358740 7.467218 7.048849 7.997613 31 C 8.196648 10.546365 11.124734 10.608456 11.571502 32 H 7.363331 6.705791 5.453974 4.593741 3.651416 33 H 7.417261 7.261147 2.767645 4.940297 4.603866 34 H 3.020682 2.591156 4.493317 2.425174 2.778117 35 H 6.287205 2.660310 4.490245 6.026174 6.334291 36 H 3.732908 5.618054 2.995887 3.325779 4.055102 37 H 2.445763 6.606339 8.069457 5.293594 6.157237 38 H 4.432045 8.174292 9.334603 7.230856 8.160636 39 H 6.776565 9.925180 11.030095 9.501263 10.452809 40 H 7.123157 8.894605 8.797351 9.049820 9.978157 41 H 4.920529 6.859659 6.528975 6.602164 7.518880 42 H 5.269694 6.508431 2.254367 3.352143 3.524804 43 H 4.697686 6.961441 3.828020 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149571 0.000000 10 N 15.665454 14.235332 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400101 12 C 1.323195 2.200122 1.340159 7.188084 14.596294 13 C 3.609606 2.432522 1.452939 4.917909 12.382545 14 C 4.478254 2.869542 2.437420 3.778570 11.382359 15 C 4.910336 3.726493 3.280990 3.577457 10.925787 16 C 5.525764 4.200929 4.192554 3.977525 11.034889 17 C 6.098517 5.142244 5.120002 4.764475 11.225843 18 C 6.359750 5.811024 5.489276 5.029888 11.069164 19 C 5.629093 5.334688 4.735777 4.991520 11.295049 20 C 4.744829 4.252475 3.528425 4.468572 11.369693 21 C 5.769967 4.327319 3.756562 2.409138 9.955585 22 C 7.077918 5.392148 5.045395 1.301677 8.877465 23 C 9.189875 7.256631 7.183225 2.307307 7.767045 24 C 9.292851 7.566017 7.256958 1.377057 6.865349 25 C 10.617954 8.979138 8.586944 2.459720 5.389567 26 C 11.798936 10.040422 9.745754 3.737200 4.831671 27 C 13.031112 11.342162 10.983386 4.876942 3.509229 28 C 13.200966 11.689026 11.194545 5.074826 2.595166 29 C 12.165520 10.800688 10.209810 4.230158 3.509775 30 C 10.840113 9.427252 8.869318 2.846662 4.832414 31 C 14.558291 13.094838 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146053 33 H 2.151143 3.228109 2.128609 7.335668 14.520018 34 H 5.849447 4.196178 4.458601 4.072992 11.134425 35 H 7.388201 6.890934 6.573329 5.481290 10.802815 36 H 6.017291 4.873335 4.030269 2.576585 9.736092 37 H 10.051682 8.035446 8.076280 3.350257 7.729690 38 H 11.845969 9.956115 9.789076 4.091135 5.632944 39 H 13.942450 12.180184 11.882166 5.839036 3.491989 40 H 12.478338 11.273563 10.588484 4.862997 3.493079 41 H 10.061589 8.801473 8.150123 2.481064 5.648277 42 H 3.934259 3.308037 2.069268 4.967152 12.172065 43 H 4.155995 2.792313 2.085212 5.150374 12.513597 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517844 0.000000 15 C 4.644955 4.113907 2.695958 1.577709 0.000000 16 C 5.021614 5.027120 3.890893 2.589623 1.476314 17 C 5.725976 5.711793 4.984414 3.826513 2.448319 18 C 6.289901 5.844733 5.306062 4.376216 2.812313 19 C 5.789529 4.943427 4.520922 3.906190 2.442498 20 C 4.864308 3.896211 3.188051 2.689844 1.467196 21 C 5.469967 4.785516 2.599137 1.467057 1.586588 22 C 6.606099 6.171730 3.887826 2.619373 2.679694 23 C 8.505245 8.404512 6.089242 4.792489 4.887786 24 C 8.791395 8.375726 6.051002 4.834616 4.712703 25 C 10.188736 9.646697 7.336816 6.189786 5.937496 26 C 11.279645 10.865034 8.500526 7.333143 7.178847 27 C 12.569209 12.057786 9.711624 8.584610 8.344281 28 C 12.872221 12.166005 9.907453 8.852446 8.462417 29 C 11.937527 11.099082 8.936308 7.939747 7.447083 30 C 10.574415 9.795800 7.607510 6.570261 6.118040 31 C 14.267231 13.502442 11.269568 10.247529 9.816356 32 H 1.080243 3.137454 4.463134 4.870627 5.411466 33 H 3.151357 1.079550 2.875767 4.061974 4.424963 34 H 5.110602 5.455573 4.160106 2.758247 2.217530 35 H 7.341204 6.891639 6.352956 5.386905 3.813216 36 H 5.941799 4.880685 2.756761 2.175211 2.211892 37 H 9.280212 9.329020 7.030970 5.733315 5.866131 38 H 11.216716 10.978587 8.584623 7.387061 7.378413 39 H 13.423544 12.993916 10.616242 9.476016 9.294182 40 H 12.358480 11.378618 9.331434 8.420116 7.825700 41 H 9.895268 8.989966 6.913676 5.949702 5.388333 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904377 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639049 3.741738 4.075279 3.659981 2.644533 22 C 3.097979 4.146979 4.666221 4.600627 3.857442 23 C 4.748959 5.608759 6.341485 6.640821 6.123947 24 C 4.808865 5.543888 5.971892 6.149633 5.719499 25 C 6.040109 6.588653 6.824451 7.025617 6.758656 26 C 7.157950 7.707498 8.052548 8.349315 8.087566 27 C 8.343428 8.780434 8.991024 9.289921 9.131280 28 C 8.570295 8.887654 8.871294 9.091618 9.042225 29 C 7.671738 7.947165 7.782028 7.900398 7.883237 30 C 6.365337 6.746624 6.681989 6.777359 6.653768 31 C 9.925089 10.165375 10.063458 10.287649 10.313619 32 H 5.546279 6.172327 6.862275 6.520824 5.704340 33 H 5.512576 6.112395 6.000119 4.918064 3.920376 34 H 1.082050 2.112272 3.396657 3.866306 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395639 4.394368 3.716525 2.708996 37 H 5.579953 6.385138 7.204811 7.609472 7.135621 38 H 7.262247 7.902812 8.427214 8.776958 8.434034 39 H 9.229289 9.676628 9.958022 10.307165 10.139902 40 H 8.128651 8.299165 7.947056 7.990253 8.070937 41 H 5.772406 6.113001 5.893468 5.864577 5.762546 42 H 4.309329 5.251266 5.279072 4.282278 2.975567 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209051 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137205 3.768410 2.486330 1.400068 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295023 7.319067 9.048436 9.453517 10.878661 33 H 5.002702 6.455967 8.792329 8.602978 9.779279 34 H 2.953042 3.062198 4.298918 4.661949 5.985733 35 H 4.925173 5.327604 6.757448 6.302719 6.966284 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288222 4.840282 2.737381 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889756 4.632829 3.404753 41 H 4.485155 3.744682 4.035367 2.679222 2.147706 42 H 2.758861 4.154238 6.485832 6.219354 7.373302 43 H 3.083160 4.120399 6.095784 6.160566 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912498 13.227523 13.597626 12.712122 11.339849 33 H 11.050661 12.175295 12.169556 11.034276 9.786151 34 H 6.959049 8.217537 8.618645 7.865100 6.540014 35 H 8.148040 8.965730 8.753405 7.673419 6.706351 36 H 6.255374 7.325717 7.328338 6.259448 4.971751 37 H 2.922494 4.252458 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736378 9.784391 8.718159 7.449977 43 H 8.519379 9.748365 10.033706 9.152530 7.834443 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458317 4.167036 0.000000 34 H 10.004958 5.503866 6.081055 0.000000 35 H 9.855097 7.875574 6.994288 4.191256 0.000000 36 H 8.646499 6.864666 4.863671 3.962578 5.180618 37 H 6.621881 9.745296 9.770685 5.004179 7.561252 38 H 4.582916 11.781659 11.257160 6.903980 8.592452 39 H 2.675719 14.045217 13.147573 9.022975 9.920049 40 H 2.676320 13.173738 11.220481 8.446084 7.760173 41 H 4.595836 10.704765 8.914373 6.102943 5.948043 42 H 11.093321 5.195741 2.573334 4.785473 6.273278 43 H 11.398800 4.810910 3.530620 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279651 0.000000 39 H 8.314387 4.705795 2.453752 0.000000 40 H 6.591366 6.321155 4.956601 4.303257 0.000000 41 H 4.195524 4.776354 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824421 10.690403 8.998549 43 H 3.228097 6.971491 8.519765 10.598547 9.611429 41 42 43 41 H 0.000000 42 H 6.658478 0.000000 43 H 7.237107 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202542756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861049175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2467 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3260 344. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001577 -0.000000142 0.000000006 2 9 -0.000000222 -0.000001584 0.000000045 3 9 -0.000001219 0.000001128 -0.000000029 4 8 0.000001021 0.000000870 0.000000238 5 1 0.000001220 0.000000779 -0.000000279 6 7 -0.000000349 0.000001909 0.000000390 7 7 0.000000680 0.000001600 -0.000000384 8 7 0.000000314 0.000001853 0.000000181 9 7 0.000000144 -0.000000219 -0.000000068 10 7 -0.000001061 -0.000002010 0.000000025 11 6 0.000000866 0.000001368 -0.000000483 12 6 0.000000056 0.000002217 -0.000000125 13 6 0.000000207 0.000001735 0.000000090 14 6 0.000000173 0.000000620 0.000000003 15 6 -0.000000154 0.000000400 0.000000028 16 6 -0.000000090 -0.000000611 -0.000000116 17 6 -0.000000510 -0.000001046 0.000000098 18 6 -0.000001029 -0.000000664 0.000000117 19 6 -0.000001735 -0.000000388 0.000000305 20 6 -0.000001046 0.000000522 0.000000028 21 6 0.000000063 0.000000683 -0.000000135 22 6 0.000000304 0.000000126 -0.000000186 23 6 0.000000973 -0.000000682 -0.000000043 24 6 0.000000512 -0.000000701 0.000000001 25 6 0.000000235 -0.000000981 0.000000010 26 6 0.000000615 -0.000001163 0.000000053 27 6 0.000000418 -0.000001583 -0.000000169 28 6 -0.000000513 -0.000001393 0.000000106 29 6 -0.000000855 -0.000001202 -0.000000017 30 6 -0.000000548 -0.000000644 0.000000154 31 6 -0.000000447 -0.000001649 0.000000158 32 1 0.000000965 0.000001423 -0.000000133 33 1 -0.000000681 0.000002344 0.000000034 34 1 0.000000583 -0.000000661 -0.000000068 35 1 -0.000001689 -0.000001339 0.000000176 36 1 -0.000000386 0.000000855 0.000000096 37 1 0.000001611 -0.000001059 -0.000000101 38 1 0.000001274 -0.000001322 -0.000000109 39 1 0.000000739 -0.000001786 -0.000000019 40 1 -0.000001474 -0.000000985 0.000000154 41 1 -0.000000932 -0.000000537 0.000000098 42 1 -0.000000282 0.000001897 -0.000000005 43 1 0.000000672 0.000002024 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000088 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.55D-11 DEPred=-3.79D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.65263426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53158 0.46842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.209251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728624 5.240392 7.314393 2 9 0 -1.080643 8.017080 3.887006 3 9 0 3.943597 9.708297 4.068800 4 8 0 3.113800 5.632459 4.849644 5 1 0 3.281600 5.418361 3.910213 6 7 0 5.204517 7.488156 0.927162 7 7 0 4.348018 6.049864 2.433583 8 7 0 4.956676 7.084292 3.061654 9 7 0 2.067637 7.504428 8.474064 10 7 0 -0.542199 9.411718 15.372993 11 6 0 4.520766 6.341025 1.156785 12 6 0 5.456279 7.929052 2.149074 13 6 0 4.961086 7.153295 4.512948 14 6 0 3.563056 6.915946 5.054267 15 6 0 2.450664 8.030457 4.956275 16 6 0 1.092895 7.559621 4.618213 17 6 0 0.153863 8.435529 4.211361 18 6 0 0.396592 9.854045 4.352603 19 6 0 1.686357 10.264965 4.332909 20 6 0 2.694065 9.394442 4.473611 21 6 0 3.120408 7.537269 6.307375 22 6 0 2.339110 6.871205 7.369666 23 6 0 1.068055 5.464921 8.880161 24 6 0 1.346603 6.719941 9.346403 25 6 0 0.942619 7.281767 10.650064 26 6 0 0.409609 6.470479 11.659744 27 6 0 0.023994 7.013119 12.874826 28 6 0 0.173785 8.386758 13.098853 29 6 0 0.711813 9.207163 12.101275 30 6 0 1.091817 8.653219 10.888921 31 6 0 -0.222086 8.953563 14.356560 32 1 0 4.140566 5.702645 0.372665 33 1 0 5.982673 8.833428 2.414485 34 1 0 0.856273 6.508217 4.715132 35 1 0 -0.442604 10.492110 4.624839 36 1 0 3.766590 8.309364 6.712130 37 1 0 0.510227 4.672845 9.357713 38 1 0 0.301931 5.402394 11.507400 39 1 0 -0.386397 6.377729 13.651187 40 1 0 0.828486 10.270493 12.276973 41 1 0 1.508833 9.282361 10.111855 42 1 0 5.361587 8.118929 4.807347 43 1 0 5.603857 6.362657 4.907870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949970 5.304362 0.000000 4 O 2.854367 4.920004 4.232108 0.000000 5 H 3.745911 5.077701 4.343609 0.978021 0.000000 6 N 7.611241 6.967329 4.048313 4.816698 4.108559 7 N 5.598105 5.954220 4.027608 2.744972 1.927817 8 N 5.648545 6.164456 2.987654 2.949732 2.510230 9 N 2.566247 5.587091 5.270921 4.211311 5.162763 10 N 9.354017 11.582868 12.165323 11.763928 12.726495 11 C 6.850079 6.452833 4.489040 4.014826 3.157247 12 C 6.914103 6.764578 3.023122 4.249074 3.759576 13 C 4.685734 6.135179 2.785783 2.416355 2.488767 14 C 3.358688 4.913140 2.985495 1.375151 1.905476 15 C 3.723777 3.689668 2.414873 2.490284 2.933896 16 C 3.612805 2.338419 3.611809 2.802065 3.142720 17 C 4.724148 1.343247 4.000293 4.126237 4.356229 18 C 5.642012 2.402799 3.561324 5.045003 5.309827 19 C 5.842718 3.592786 2.339821 4.874907 5.119867 20 C 5.124281 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872088 3.225247 2.398609 3.203458 22 C 1.742210 5.013648 4.638878 2.912928 3.868703 23 C 1.714175 6.005166 7.030233 4.523075 5.440803 24 C 2.542454 6.113846 6.597556 4.952418 5.915276 25 C 3.988949 7.097410 7.629348 6.409299 7.373514 26 C 4.704784 8.064012 8.977470 7.375120 8.331298 27 C 6.080028 9.110932 10.008664 8.709573 9.670550 28 C 6.765879 9.304213 9.874199 9.180376 10.144013 29 C 6.299477 8.491373 8.672728 8.434109 9.383620 30 C 4.982987 7.358741 7.467254 7.048849 7.997613 31 C 8.196648 10.546359 11.124771 10.608455 11.571502 32 H 7.363336 6.705835 5.453940 4.593747 3.651422 33 H 7.417272 7.261210 2.767667 4.940307 4.603877 34 H 3.020684 2.591159 4.493309 2.425175 2.778110 35 H 6.287167 2.660314 4.490246 6.026173 6.334297 36 H 3.732909 5.618045 2.995920 3.325779 4.055102 37 H 2.445763 6.606316 8.069473 5.293594 6.157236 38 H 4.432044 8.174259 9.334629 7.230854 8.160633 39 H 6.776564 9.925155 11.030126 9.501262 10.452807 40 H 7.123157 8.894616 8.797391 9.049820 9.978158 41 H 4.920530 6.859671 6.529013 6.602164 7.518881 42 H 5.269694 6.508436 2.254382 3.352144 3.524807 43 H 4.697687 6.961453 3.828029 2.595566 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618406 6.149572 0.000000 10 N 15.665467 14.235330 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400109 12 C 1.323194 2.200122 1.340159 7.188094 14.596303 13 C 3.609606 2.432524 1.452940 4.917904 12.382536 14 C 4.478261 2.869539 2.437421 3.778570 11.382359 15 C 4.910352 3.726483 3.280993 3.577464 10.925800 16 C 5.525794 4.200928 4.192566 3.977531 11.034903 17 C 6.098572 5.142259 5.120027 4.764463 11.225839 18 C 6.359812 5.811041 5.489302 5.029864 11.069145 19 C 5.629141 5.334693 4.735795 4.991503 11.295041 20 C 4.744849 4.252467 3.528431 4.468578 11.369707 21 C 5.769976 4.327317 3.756564 2.409137 9.955585 22 C 7.077927 5.392146 5.045396 1.301677 8.877465 23 C 9.189885 7.256631 7.183227 2.307307 7.767045 24 C 9.292862 7.566015 7.256959 1.377057 6.865349 25 C 10.617966 8.979136 8.586944 2.459720 5.389567 26 C 11.798946 10.040420 9.745754 3.737201 4.831670 27 C 13.031123 11.342161 10.983385 4.876943 3.509229 28 C 13.200978 11.689024 11.194544 5.074826 2.595166 29 C 12.165532 10.800685 10.209808 4.230157 3.509776 30 C 10.840125 9.427250 8.869316 2.846661 4.832415 31 C 14.558303 13.094835 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146062 33 H 2.151142 3.228109 2.128609 7.335682 14.520031 34 H 5.849464 4.196170 4.458605 4.073009 11.134452 35 H 7.388270 6.890952 6.573355 5.481249 10.802776 36 H 6.017298 4.873332 4.030270 2.576581 9.736087 37 H 10.051693 8.035446 8.076282 3.350257 7.729690 38 H 11.845978 9.956114 9.789078 4.091136 5.632943 39 H 13.942460 12.180182 11.882166 5.839037 3.491988 40 H 12.478352 11.273560 10.588481 4.862996 3.493080 41 H 10.061602 8.801470 8.150120 2.481062 5.648277 42 H 3.934257 3.308037 2.069268 4.967145 12.172053 43 H 4.155991 2.792323 2.085213 5.150362 12.513576 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612593 1.517844 0.000000 15 C 4.644958 4.113926 2.695955 1.577705 0.000000 16 C 5.021630 5.027151 3.890897 2.589625 1.476316 17 C 5.726013 5.711844 4.984423 3.826515 2.448320 18 C 6.289942 5.844790 5.306069 4.376214 2.812313 19 C 5.789555 4.943474 4.520923 3.906185 2.442494 20 C 4.864312 3.896237 3.188051 2.689843 1.467197 21 C 5.469971 4.785526 2.599135 1.467058 1.586588 22 C 6.606104 6.171740 3.887824 2.619374 2.679695 23 C 8.505252 8.404522 6.089240 4.792490 4.887787 24 C 8.791402 8.375735 6.050998 4.834616 4.712709 25 C 10.188743 9.646706 7.336809 6.189786 5.937505 26 C 11.279651 10.865043 8.500522 7.333143 7.178853 27 C 12.569215 12.057795 9.711618 8.584611 8.344288 28 C 12.872228 12.166014 9.907444 8.852446 8.462429 29 C 11.937535 11.099091 8.936297 7.939747 7.447097 30 C 10.574422 9.795809 7.607499 6.570260 6.118054 31 C 14.267238 13.502451 11.269558 10.247528 9.816368 32 H 1.080243 3.137455 4.463136 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061986 4.424991 34 H 5.110607 5.455592 4.160108 2.758248 2.217532 35 H 7.341251 6.891698 6.352958 5.386899 3.813212 36 H 5.941801 4.880693 2.756759 2.175212 2.211894 37 H 9.280219 9.329029 7.030969 5.733316 5.866132 38 H 11.216721 10.978596 8.584623 7.387063 7.378415 39 H 13.423550 12.993925 10.616238 9.476017 9.294188 40 H 12.358489 11.378627 9.331420 8.420115 7.825716 41 H 9.895276 8.989975 6.913663 5.949701 5.388350 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741729 4.075262 3.659965 2.644533 22 C 3.097977 4.146964 4.666196 4.600607 3.857442 23 C 4.748956 5.608739 6.341455 6.640799 6.123947 24 C 4.808868 5.543873 5.971865 6.149614 5.719504 25 C 6.040117 6.588641 6.824425 7.025600 6.758664 26 C 7.157952 7.707479 8.052515 8.349295 8.087572 27 C 8.343433 8.780418 8.990994 9.289903 9.131287 28 C 8.570308 8.887648 8.871272 9.091607 9.042237 29 C 7.671756 7.947167 7.782014 7.900392 7.883252 30 C 6.365354 6.746625 6.681974 6.777352 6.653782 31 C 9.925102 10.165371 10.063439 10.287639 10.313632 32 H 5.546290 6.172361 6.862314 6.520846 5.704339 33 H 5.512615 6.112455 6.000188 4.918127 3.920417 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395629 4.394348 3.716508 2.708999 37 H 5.579949 6.385117 7.204781 7.609450 7.135621 38 H 7.262241 7.902785 8.427175 8.776933 8.434035 39 H 9.229290 9.676608 9.957988 10.307144 10.139908 40 H 8.128674 8.299175 7.947050 7.990252 8.070955 41 H 5.772430 6.113011 5.893462 5.864576 5.762564 42 H 4.309330 5.251269 5.279072 4.282275 2.975565 43 H 4.676045 5.872338 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048443 9.453523 10.878668 33 H 5.002718 6.455981 8.792342 8.602992 9.779292 34 H 2.953048 3.062208 4.298928 4.661966 5.985754 35 H 4.925147 5.327567 6.757402 6.302673 6.966239 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840284 2.737379 2.738097 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147706 42 H 2.758858 4.154235 6.485830 6.219349 7.373294 43 H 3.083155 4.120393 6.095779 6.160556 7.452831 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227529 13.597634 12.712131 11.339858 33 H 11.050673 12.175307 12.169569 11.034289 9.786164 34 H 6.959064 8.217556 8.618670 7.865131 6.540044 35 H 8.147986 8.965678 8.753363 7.673387 6.706317 36 H 6.255374 7.325715 7.328333 6.259440 4.971743 37 H 2.922492 4.252457 5.282279 5.303566 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736372 9.784380 8.718144 7.449963 43 H 8.519369 9.748352 10.033687 9.152507 7.834421 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458329 4.167036 0.000000 34 H 10.004984 5.503866 6.081082 0.000000 35 H 9.855057 7.875621 6.994360 4.191257 0.000000 36 H 8.646493 6.864667 4.863684 3.962584 5.180587 37 H 6.621881 9.745303 9.770697 5.004188 7.561206 38 H 4.582916 11.781663 11.257172 6.903988 8.592392 39 H 2.675719 14.045223 13.147585 9.022989 9.919993 40 H 2.676319 13.173749 11.220493 8.446119 7.760151 41 H 4.595836 10.704775 8.914387 6.102977 5.948021 42 H 11.093309 5.195741 2.573333 4.785473 6.273272 43 H 11.398779 4.810917 3.530606 4.753724 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591582 2.279646 0.000000 39 H 8.314387 4.705793 2.453752 0.000000 40 H 6.591355 6.321157 4.956601 4.303257 0.000000 41 H 4.195512 4.776357 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824421 10.690399 8.998531 43 H 3.228091 6.971487 8.519761 10.598537 9.611401 41 42 43 41 H 0.000000 42 H 6.658461 0.000000 43 H 7.237082 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197707329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856213877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3298 2691. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000284 -0.000000133 2 9 -0.000000268 -0.000001670 0.000000034 3 9 -0.000001309 0.000001148 0.000000282 4 8 0.000001078 0.000000556 -0.000000208 5 1 0.000001191 0.000000789 -0.000000070 6 7 -0.000000072 0.000002188 -0.000000232 7 7 0.000001142 0.000001405 0.000000019 8 7 0.000000148 0.000001671 -0.000000176 9 7 0.000000019 -0.000000103 -0.000000026 10 7 -0.000000962 -0.000001874 0.000000237 11 6 0.000000524 0.000001603 0.000000098 12 6 -0.000000281 0.000002006 0.000000198 13 6 0.000000331 0.000001692 -0.000000236 14 6 0.000000444 0.000000838 -0.000000034 15 6 -0.000000436 0.000000481 -0.000000084 16 6 0.000000096 -0.000000474 0.000000138 17 6 -0.000000530 -0.000000954 0.000000087 18 6 -0.000001405 -0.000001132 0.000000105 19 6 -0.000001211 0.000000139 0.000000040 20 6 -0.000000993 0.000000258 0.000000075 21 6 0.000000016 0.000000523 0.000000023 22 6 0.000000432 0.000000035 0.000000042 23 6 0.000001274 -0.000000739 -0.000000125 24 6 0.000000509 -0.000000565 -0.000000077 25 6 0.000000208 -0.000000849 -0.000000007 26 6 0.000000693 -0.000001256 -0.000000016 27 6 0.000000398 -0.000001297 0.000000088 28 6 -0.000000431 -0.000001400 0.000000188 29 6 -0.000000968 -0.000001143 0.000000238 30 6 -0.000000589 -0.000000799 0.000000059 31 6 -0.000000627 -0.000001926 -0.000000306 32 1 0.000000991 0.000001452 -0.000000139 33 1 -0.000000763 0.000002416 0.000000015 34 1 0.000000572 -0.000000576 0.000000009 35 1 -0.000001692 -0.000001271 0.000000083 36 1 -0.000000404 0.000000906 -0.000000001 37 1 0.000001646 -0.000001047 -0.000000145 38 1 0.000001302 -0.000001299 -0.000000093 39 1 0.000000777 -0.000001779 -0.000000067 40 1 -0.000001489 -0.000001044 0.000000110 41 1 -0.000000941 -0.000000525 0.000000064 42 1 -0.000000333 0.000001880 0.000000013 43 1 0.000000641 0.000002019 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000101 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.27D-12 DEPred=-2.21D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.85570472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24816 0.75184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00001 -0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.003534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728652 5.240378 7.314404 2 9 0 -1.080631 8.017121 3.887031 3 9 0 3.943630 9.708291 4.068826 4 8 0 3.113788 5.632456 4.849637 5 1 0 3.281584 5.418360 3.910204 6 7 0 5.204483 7.488161 0.927152 7 7 0 4.347998 6.049858 2.433571 8 7 0 4.956665 7.084280 3.061644 9 7 0 2.067646 7.504422 8.474065 10 7 0 -0.542249 9.411726 15.372968 11 6 0 4.520733 6.341028 1.156773 12 6 0 5.456260 7.929047 2.149065 13 6 0 4.961088 7.153273 4.512938 14 6 0 3.563060 6.915935 5.054267 15 6 0 2.450679 8.030462 4.956291 16 6 0 1.092904 7.559641 4.618235 17 6 0 0.153881 8.435558 4.211383 18 6 0 0.396625 9.854071 4.352619 19 6 0 1.686395 10.264980 4.332926 20 6 0 2.694093 9.394446 4.473630 21 6 0 3.120428 7.537256 6.307381 22 6 0 2.339127 6.871194 7.369672 23 6 0 1.068076 5.464910 8.880169 24 6 0 1.346614 6.719934 9.346406 25 6 0 0.942620 7.281764 10.650061 26 6 0 0.409658 6.470468 11.659761 27 6 0 0.024030 7.013111 12.874837 28 6 0 0.173761 8.386761 13.098839 29 6 0 0.711741 9.207173 12.101242 30 6 0 1.091758 8.653226 10.888893 31 6 0 -0.222124 8.953569 14.356541 32 1 0 4.140522 5.702656 0.372653 33 1 0 5.982658 8.833420 2.414477 34 1 0 0.856270 6.508241 4.715159 35 1 0 -0.442565 10.492147 4.624851 36 1 0 3.766623 8.309339 6.712137 37 1 0 0.510249 4.672834 9.357723 38 1 0 0.302030 5.402375 11.507436 39 1 0 -0.386323 6.377715 13.651214 40 1 0 0.828366 10.270512 12.276921 41 1 0 1.508738 9.282374 10.111813 42 1 0 5.361603 8.118900 4.807340 43 1 0 5.603854 6.362625 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229652 0.000000 3 F 5.949971 5.304366 0.000000 4 O 2.854366 4.919998 4.232107 0.000000 5 H 3.745912 5.077698 4.343612 0.978022 0.000000 6 N 7.611237 6.967305 4.048314 4.816693 4.108554 7 N 5.598104 5.954216 4.027617 2.744973 1.927816 8 N 5.648541 6.164446 2.987656 2.949730 2.510227 9 N 2.566247 5.587074 5.270909 4.211312 5.162763 10 N 9.354015 11.582812 12.165307 11.763928 12.726493 11 C 6.850078 6.452818 4.489048 4.014824 3.157244 12 C 6.914097 6.764557 3.023118 4.249070 3.759571 13 C 4.685726 6.135174 2.785780 2.416355 2.488763 14 C 3.358685 4.913137 2.985494 1.375150 1.905476 15 C 3.723787 3.689667 2.414872 2.490286 2.933902 16 C 3.612822 2.338419 3.611811 2.802063 3.142724 17 C 4.724175 1.343247 4.000296 4.126233 4.356228 18 C 5.642042 2.402799 3.561325 5.045001 5.309826 19 C 5.842742 3.592787 2.339821 4.874907 5.119868 20 C 5.124291 4.060746 1.350447 3.803958 4.058553 21 C 2.868237 4.872090 3.225241 2.398609 3.203458 22 C 1.742210 5.013650 4.638872 2.912928 3.868704 23 C 1.714175 6.005178 7.030229 4.523074 5.440803 24 C 2.542454 6.113836 6.597546 4.952418 5.915276 25 C 3.988949 7.097385 7.629335 6.409299 7.373514 26 C 4.704784 8.064021 8.977458 7.375119 8.331298 27 C 6.080028 9.110926 10.008651 8.709573 9.670550 28 C 6.765878 9.304168 9.874183 9.180376 10.144012 29 C 6.299476 8.491295 8.672712 8.434110 9.383619 30 C 4.982985 7.358667 7.467239 7.048849 7.997612 31 C 8.196646 10.546308 11.124755 10.608455 11.571501 32 H 7.363337 6.705821 5.453950 4.593745 3.651420 33 H 7.417265 7.261185 2.767654 4.940303 4.603871 34 H 3.020696 2.591158 4.493313 2.425174 2.778118 35 H 6.287206 2.660311 4.490245 6.026174 6.334297 36 H 3.732905 5.618050 2.995912 3.325779 4.055101 37 H 2.445764 6.606332 8.069471 5.293593 6.157237 38 H 4.432043 8.174303 9.334617 7.230851 8.160633 39 H 6.776564 9.925170 11.030113 9.501261 10.452808 40 H 7.123155 8.894509 8.797374 9.049821 9.978156 41 H 4.920528 6.859563 6.528996 6.602165 7.518879 42 H 5.269686 6.508433 2.254377 3.352143 3.524804 43 H 4.697674 6.961448 3.828026 2.595566 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618409 6.149573 0.000000 10 N 15.665460 14.235332 13.682974 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804734 15.400103 12 C 1.323194 2.200122 1.340159 7.188090 14.596304 13 C 3.609605 2.432523 1.452940 4.917910 12.382552 14 C 4.478257 2.869541 2.437421 3.778571 11.382361 15 C 4.910345 3.726491 3.280993 3.577452 10.925780 16 C 5.525784 4.200934 4.192564 3.977511 11.034864 17 C 6.098550 5.142256 5.120018 4.764449 11.225796 18 C 6.359784 5.811036 5.489292 5.029859 11.069112 19 C 5.629117 5.334692 4.735787 4.991500 11.295018 20 C 4.744838 4.252472 3.528428 4.468569 11.369687 21 C 5.769971 4.327319 3.756563 2.409138 9.955587 22 C 7.077922 5.392148 5.045396 1.301677 8.877465 23 C 9.189880 7.256631 7.183225 2.307308 7.767042 24 C 9.292855 7.566016 7.256959 1.377057 6.865348 25 C 10.617959 8.979138 8.586946 2.459720 5.389566 26 C 11.798938 10.040420 9.745751 3.737197 4.831670 27 C 13.031115 11.342161 10.983384 4.876941 3.509228 28 C 13.200970 11.689026 11.194549 5.074826 2.595166 29 C 12.165526 10.800689 10.209818 4.230160 3.509776 30 C 10.840119 9.427254 8.869325 2.846666 4.832414 31 C 14.558296 13.094838 12.565381 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146053 33 H 2.151142 3.228110 2.128609 7.335678 14.520033 34 H 5.849461 4.196180 4.458607 4.072982 11.134406 35 H 7.388238 6.890946 6.573345 5.481251 10.802744 36 H 6.017294 4.873333 4.030269 2.576588 9.736100 37 H 10.051688 8.035447 8.076280 3.350258 7.729685 38 H 11.845968 9.956110 9.789067 4.091130 5.632943 39 H 13.942452 12.180182 11.882161 5.839033 3.491987 40 H 12.478346 11.273565 10.588496 4.863001 3.493080 41 H 10.061597 8.801475 8.150135 2.481070 5.648277 42 H 3.934257 3.308037 2.069268 4.967153 12.172073 43 H 4.155992 2.792319 2.085212 5.150375 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612589 1.517844 0.000000 15 C 4.644959 4.113919 2.695956 1.577708 0.000000 16 C 5.021628 5.027141 3.890896 2.589624 1.476315 17 C 5.726001 5.711824 4.984419 3.826514 2.448320 18 C 6.289926 5.844765 5.306066 4.376216 2.812313 19 C 5.789543 4.943452 4.520923 3.906188 2.442495 20 C 4.864310 3.896225 3.188051 2.689844 1.467196 21 C 5.469970 4.785521 2.599134 1.467057 1.586588 22 C 6.606103 6.171735 3.887825 2.619373 2.679693 23 C 8.505249 8.404517 6.089238 4.792489 4.887788 24 C 8.791398 8.375731 6.051002 4.834615 4.712701 25 C 10.188739 9.646703 7.336817 6.189786 5.937492 26 C 11.279647 10.865035 8.500519 7.333140 7.178848 27 C 12.569211 12.057789 9.711620 8.584608 8.344279 28 C 12.872223 12.166013 9.907457 8.852447 8.462410 29 C 11.937529 11.099095 8.936320 7.939751 7.447071 30 C 10.574417 9.795812 7.607522 6.570265 6.118028 31 C 14.267232 13.502450 11.269573 10.247530 9.816348 32 H 1.080243 3.137455 4.463135 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061982 4.424979 34 H 5.110612 5.455588 4.160108 2.758246 2.217531 35 H 7.341231 6.891672 6.352958 5.386903 3.813214 36 H 5.941800 4.880689 2.756758 2.175211 2.211894 37 H 9.280217 9.329025 7.030967 5.733314 5.866135 38 H 11.216717 10.978583 8.584607 7.387054 7.378417 39 H 13.423547 12.993916 10.616233 9.476012 9.294183 40 H 12.358483 11.378635 9.331453 8.420123 7.825684 41 H 9.895270 8.989982 6.913696 5.949709 5.388315 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639047 3.741732 4.075271 3.659974 2.644535 22 C 3.097973 4.146966 4.666206 4.600617 3.857443 23 C 4.748957 5.608750 6.341474 6.640814 6.123951 24 C 4.808853 5.543865 5.971867 6.149617 5.719498 25 C 6.040093 6.588621 6.824416 7.025595 6.758653 26 C 7.157947 7.707486 8.052531 8.349305 8.087569 27 C 8.343420 8.780414 8.991000 9.289906 9.131280 28 C 8.570274 8.887613 8.871247 9.091590 9.042220 29 C 7.671703 7.947105 7.781962 7.900357 7.883226 30 C 6.365303 6.746565 6.681925 6.777319 6.653757 31 C 9.925065 10.165331 10.063409 10.287619 10.313613 32 H 5.546291 6.172350 6.862299 6.520836 5.704340 33 H 5.512600 6.112431 6.000158 4.918098 3.920399 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395635 4.394361 3.716521 2.709002 37 H 5.579954 6.385132 7.204803 7.609468 7.135626 38 H 7.262256 7.902819 8.427215 8.776958 8.434040 39 H 9.229289 9.676619 9.958008 10.307157 10.139905 40 H 8.128608 8.299090 7.946973 7.990201 8.070922 41 H 5.772358 6.112922 5.893381 5.864522 5.762528 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319070 9.048441 9.453519 10.878662 33 H 5.002710 6.455975 8.792335 8.602986 9.779288 34 H 2.953042 3.062196 4.298920 4.661942 5.985722 35 H 4.925161 5.327585 6.757432 6.302685 6.966237 36 H 1.085130 2.130342 4.480324 3.914336 4.953601 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288216 4.840277 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485163 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154236 6.485829 6.219354 7.373303 43 H 3.083156 4.120395 6.095778 6.160564 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227525 13.597626 12.712120 11.339848 33 H 11.050663 12.175300 12.169569 11.034296 9.786170 34 H 6.959051 8.217535 8.618628 7.865072 6.539986 35 H 8.148015 8.965695 8.753342 7.673331 6.706266 36 H 6.255370 7.325714 7.328344 6.259462 4.971766 37 H 2.922496 4.252458 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736373 9.784397 8.718174 7.449992 43 H 8.519368 9.748358 10.033712 9.152548 7.834460 31 32 33 34 35 31 C 0.000000 32 H 15.005007 0.000000 33 H 13.458330 4.167037 0.000000 34 H 10.004939 5.503875 6.081074 0.000000 35 H 9.855029 7.875602 6.994328 4.191257 0.000000 36 H 8.646505 6.864667 4.863677 3.962579 5.180606 37 H 6.621876 9.745302 9.770691 5.004183 7.561239 38 H 4.582916 11.781663 11.257154 6.903995 8.592449 39 H 2.675719 14.045221 13.147573 9.022980 9.920028 40 H 2.676319 13.173735 11.220507 8.446047 7.760062 41 H 4.595836 10.704761 8.914399 6.102901 5.947932 42 H 11.093327 5.195741 2.573333 4.785473 6.273275 43 H 11.398807 4.810914 3.530612 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591566 2.279660 0.000000 39 H 8.314381 4.705797 2.453753 0.000000 40 H 6.591387 6.321148 4.956601 4.303256 0.000000 41 H 4.195550 4.776347 4.296313 4.955367 2.475281 42 H 2.491682 7.491127 8.824402 10.690392 8.998573 43 H 3.228091 6.971484 8.519740 10.598533 9.611456 41 42 43 41 H 0.000000 42 H 6.658504 0.000000 43 H 7.237137 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204264129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862770494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000015 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3242 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2819 1253. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001201 -0.000000288 -0.000000155 2 9 -0.000000307 -0.000001684 0.000000072 3 9 -0.000001119 0.000001195 0.000000128 4 8 0.000001057 0.000000444 -0.000000261 5 1 0.000001111 0.000000757 -0.000000085 6 7 0.000000200 0.000002009 -0.000000284 7 7 0.000000711 0.000001430 0.000000080 8 7 0.000000319 0.000001662 -0.000000107 9 7 0.000000038 -0.000000068 0.000000061 10 7 -0.000000884 -0.000001917 0.000000208 11 6 0.000000721 0.000001837 0.000000034 12 6 -0.000000452 0.000001988 -0.000000092 13 6 0.000000205 0.000001603 0.000000019 14 6 0.000000611 0.000001396 0.000000003 15 6 -0.000000350 -0.000000150 0.000000031 16 6 0.000000044 -0.000000391 0.000000011 17 6 -0.000000429 -0.000000856 -0.000000018 18 6 -0.000001387 -0.000000862 0.000000154 19 6 -0.000001510 -0.000000115 0.000000153 20 6 -0.000001074 0.000000401 0.000000056 21 6 -0.000000086 0.000000502 0.000000068 22 6 0.000000516 0.000000038 -0.000000052 23 6 0.000001245 -0.000000738 -0.000000113 24 6 0.000000532 -0.000000567 -0.000000055 25 6 0.000000203 -0.000000853 -0.000000022 26 6 0.000000635 -0.000001283 -0.000000051 27 6 0.000000346 -0.000001508 0.000000027 28 6 -0.000000335 -0.000001388 0.000000103 29 6 -0.000000848 -0.000001036 0.000000169 30 6 -0.000000532 -0.000000809 0.000000057 31 6 -0.000000811 -0.000001789 -0.000000075 32 1 0.000001020 0.000001471 -0.000000076 33 1 -0.000000767 0.000002336 0.000000032 34 1 0.000000590 -0.000000609 -0.000000033 35 1 -0.000001585 -0.000001373 0.000000198 36 1 -0.000000451 0.000000951 -0.000000029 37 1 0.000001672 -0.000001053 -0.000000167 38 1 0.000001213 -0.000001237 -0.000000100 39 1 0.000000714 -0.000001776 -0.000000071 40 1 -0.000001412 -0.000001057 0.000000145 41 1 -0.000000902 -0.000000533 0.000000112 42 1 -0.000000313 0.000001888 0.000000013 43 1 0.000000650 0.000002036 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000059 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities 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= 1.86D-11 DEPred=-6.00D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.52699994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72298 0.27702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000037 0.000004 NO Predicted change in Energy=-2.660818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728629 5.240389 7.314397 2 9 0 -1.080625 8.017077 3.886978 3 9 0 3.943620 9.708302 4.068849 4 8 0 3.113800 5.632458 4.849646 5 1 0 3.281602 5.418359 3.910216 6 7 0 5.204478 7.488172 0.927160 7 7 0 4.348019 6.049858 2.433584 8 7 0 4.956668 7.084292 3.061654 9 7 0 2.067642 7.504425 8.474069 10 7 0 -0.542205 9.411720 15.372992 11 6 0 4.520747 6.341028 1.156786 12 6 0 5.456247 7.929065 2.149072 13 6 0 4.961089 7.153289 4.512947 14 6 0 3.563061 6.915943 5.054273 15 6 0 2.450669 8.030459 4.956285 16 6 0 1.092903 7.559624 4.618216 17 6 0 0.153878 8.435529 4.211342 18 6 0 0.396607 9.854045 4.352570 19 6 0 1.686373 10.264969 4.332894 20 6 0 2.694076 9.394444 4.473623 21 6 0 3.120415 7.537264 6.307381 22 6 0 2.339116 6.871200 7.369672 23 6 0 1.068060 5.464918 8.880166 24 6 0 1.346606 6.719938 9.346408 25 6 0 0.942620 7.281765 10.650067 26 6 0 0.409612 6.470477 11.659748 27 6 0 0.023994 7.013118 12.874829 28 6 0 0.173781 8.386758 13.098854 29 6 0 0.711808 9.207162 12.101275 30 6 0 1.091814 8.653217 10.888922 31 6 0 -0.222093 8.953564 14.356560 32 1 0 4.140547 5.702647 0.372668 33 1 0 5.982628 8.833449 2.414482 34 1 0 0.856276 6.508222 4.715146 35 1 0 -0.442594 10.492114 4.624782 36 1 0 3.766599 8.309358 6.712136 37 1 0 0.510230 4.672842 9.357717 38 1 0 0.301936 5.402391 11.507406 39 1 0 -0.386396 6.377728 13.651191 40 1 0 0.828477 10.270493 12.276972 41 1 0 1.508830 9.282360 10.111856 42 1 0 5.361597 8.118918 4.807349 43 1 0 5.603858 6.362645 4.907861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229638 0.000000 3 F 5.949959 5.304371 0.000000 4 O 2.854368 4.919994 4.232109 0.000000 5 H 3.745912 5.077687 4.343620 0.978021 0.000000 6 N 7.611232 6.967265 4.048327 4.816690 4.108551 7 N 5.598105 5.954199 4.027635 2.744972 1.927816 8 N 5.648544 6.164427 2.987664 2.949729 2.510226 9 N 2.566248 5.587110 5.270894 4.211311 5.162763 10 N 9.354017 11.582894 12.165287 11.763928 12.726495 11 C 6.850074 6.452787 4.489066 4.014821 3.157241 12 C 6.914095 6.764522 3.023122 4.249066 3.759568 13 C 4.685735 6.135168 2.785778 2.416354 2.488763 14 C 3.358688 4.913135 2.985490 1.375151 1.905477 15 C 3.723779 3.689666 2.414871 2.490286 2.933901 16 C 3.612809 2.338418 3.611814 2.802062 3.142719 17 C 4.724163 1.343247 4.000299 4.126230 4.356220 18 C 5.642032 2.402798 3.561325 5.044999 5.309819 19 C 5.842735 3.592789 2.339821 4.874908 5.119867 20 C 5.124282 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225228 2.398608 3.203458 22 C 1.742211 5.013664 4.638858 2.912928 3.868704 23 C 1.714175 6.005189 7.030215 4.523075 5.440803 24 C 2.542454 6.113870 6.597531 4.952419 5.915277 25 C 3.988950 7.097435 7.629319 6.409299 7.373514 26 C 4.704785 8.064040 8.977442 7.375121 8.331299 27 C 6.080029 9.110960 10.008634 8.709574 9.670551 28 C 6.765879 9.304239 9.874166 9.180376 10.144014 29 C 6.299478 8.491396 8.672694 8.434109 9.383620 30 C 4.982987 7.358763 7.467221 7.048848 7.997614 31 C 8.196648 10.546385 11.124737 10.608455 11.571502 32 H 7.363331 6.705788 5.453972 4.593743 3.651418 33 H 7.417261 7.261147 2.767644 4.940298 4.603868 34 H 3.020681 2.591157 4.493317 2.425173 2.778115 35 H 6.287198 2.660310 4.490245 6.026173 6.334291 36 H 3.732909 5.618053 2.995888 3.325779 4.055102 37 H 2.445763 6.606339 8.069457 5.293594 6.157237 38 H 4.432044 8.174288 9.334605 7.230856 8.160635 39 H 6.776564 9.925184 11.030097 9.501263 10.452808 40 H 7.123157 8.894636 8.797354 9.049819 9.978157 41 H 4.920530 6.859689 6.528979 6.602163 7.518881 42 H 5.269695 6.508431 2.254369 3.352143 3.524804 43 H 4.697689 6.961442 3.828022 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149571 0.000000 10 N 15.665454 14.235332 13.682966 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400102 12 C 1.323194 2.200122 1.340159 7.188084 14.596292 13 C 3.609606 2.432522 1.452940 4.917908 12.382541 14 C 4.478254 2.869542 2.437420 3.778570 11.382358 15 C 4.910334 3.726491 3.280990 3.577461 10.925793 16 C 5.525762 4.200927 4.192554 3.977532 11.034901 17 C 6.098515 5.142243 5.120002 4.764482 11.225859 18 C 6.359749 5.811024 5.489276 5.029893 11.069178 19 C 5.629093 5.334688 4.735778 4.991522 11.295058 20 C 4.744827 4.252474 3.528425 4.468575 11.369699 21 C 5.769966 4.327319 3.756562 2.409137 9.955584 22 C 7.077917 5.392148 5.045395 1.301677 8.877464 23 C 9.189875 7.256631 7.183225 2.307307 7.767045 24 C 9.292851 7.566017 7.256958 1.377057 6.865349 25 C 10.617954 8.979138 8.586943 2.459720 5.389567 26 C 11.798936 10.040422 9.745754 3.737200 4.831670 27 C 13.031112 11.342163 10.983385 4.876943 3.509229 28 C 13.200966 11.689026 11.194544 5.074826 2.595166 29 C 12.165519 10.800687 10.209808 4.230157 3.509775 30 C 10.840112 9.427252 8.869315 2.846661 4.832414 31 C 14.558290 13.094838 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146055 33 H 2.151142 3.228109 2.128609 7.335667 14.520015 34 H 5.849443 4.196175 4.458599 4.073000 11.134439 35 H 7.388200 6.890934 6.573330 5.481294 10.802832 36 H 6.017291 4.873335 4.030269 2.576583 9.736088 37 H 10.051682 8.035447 8.076281 3.350257 7.729691 38 H 11.845969 9.956116 9.789078 4.091136 5.632943 39 H 13.942450 12.180184 11.882166 5.839036 3.491988 40 H 12.478338 11.273562 10.588481 4.862996 3.493079 41 H 10.061589 8.801473 8.150119 2.481063 5.648276 42 H 3.934259 3.308037 2.069268 4.967150 12.172059 43 H 4.155995 2.792314 2.085212 5.150371 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517844 0.000000 15 C 4.644953 4.113906 2.695957 1.577709 0.000000 16 C 5.021612 5.027119 3.890893 2.589623 1.476314 17 C 5.725975 5.711793 4.984414 3.826513 2.448319 18 C 6.289900 5.844733 5.306063 4.376215 2.812313 19 C 5.789529 4.943427 4.520922 3.906190 2.442498 20 C 4.864306 3.896211 3.188051 2.689843 1.467196 21 C 5.469967 4.785515 2.599137 1.467057 1.586589 22 C 6.606099 6.171730 3.887826 2.619373 2.679695 23 C 8.505246 8.404512 6.089242 4.792490 4.887786 24 C 8.791396 8.375725 6.051001 4.834616 4.712706 25 C 10.188737 9.646696 7.336814 6.189786 5.937501 26 C 11.279646 10.865034 8.500526 7.333143 7.178850 27 C 12.569209 12.057786 9.711623 8.584610 8.344284 28 C 12.872222 12.166004 9.907449 8.852446 8.462423 29 C 11.937528 11.099080 8.936303 7.939746 7.447091 30 C 10.574416 9.795798 7.607505 6.570260 6.118047 31 C 14.267231 13.502440 11.269564 10.247528 9.816361 32 H 1.080243 3.137454 4.463134 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061974 4.424962 34 H 5.110599 5.455571 4.160106 2.758247 2.217530 35 H 7.341203 6.891639 6.352957 5.386905 3.813215 36 H 5.941799 4.880685 2.756761 2.175211 2.211893 37 H 9.280213 9.329021 7.030971 5.733315 5.866131 38 H 11.216717 10.978589 8.584626 7.387063 7.378413 39 H 13.423545 12.993917 10.616242 9.476016 9.294184 40 H 12.358482 11.378615 9.331426 8.420114 7.825709 41 H 9.895269 8.989963 6.913669 5.949701 5.388342 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904377 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339061 0.000000 21 C 2.639049 3.741738 4.075278 3.659979 2.644533 22 C 3.097981 4.146980 4.666220 4.600626 3.857442 23 C 4.748960 5.608759 6.341483 6.640819 6.123947 24 C 4.808870 5.543893 5.971896 6.149634 5.719501 25 C 6.040117 6.588662 6.824458 7.025620 6.758659 26 C 7.157954 7.707502 8.052549 8.349316 8.087568 27 C 8.343434 8.780440 8.991029 9.289924 9.131283 28 C 8.570306 8.887668 8.871306 9.091626 9.042230 29 C 7.671753 7.947185 7.782046 7.900410 7.883245 30 C 6.365352 6.746643 6.682005 6.777370 6.653775 31 C 9.925100 10.165390 10.063472 10.287657 10.313625 32 H 5.546276 6.172325 6.862274 6.520824 5.704338 33 H 5.512575 6.112395 6.000120 4.918065 3.920376 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395638 4.394366 3.716523 2.708996 37 H 5.579954 6.385137 7.204808 7.609470 7.135621 38 H 7.262246 7.902809 8.427209 8.776955 8.434034 39 H 9.229292 9.676631 9.958023 10.307166 10.139904 40 H 8.128669 8.299190 7.947080 7.990268 8.070946 41 H 5.772425 6.113026 5.893491 5.864592 5.762556 42 H 4.309330 5.251266 5.279073 4.282279 2.975568 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727394 6.620124 5.705394 4.229605 32 H 6.295023 7.319067 9.048437 9.453518 10.878662 33 H 5.002702 6.455967 8.792329 8.602978 9.779278 34 H 2.953043 3.062202 4.298922 4.661956 5.985743 35 H 4.925172 5.327603 6.757445 6.302722 6.966292 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840283 2.737379 2.738098 2.162765 39 H 8.220328 6.865086 5.070636 4.653124 3.404455 40 H 6.954101 6.157825 5.889757 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147706 42 H 2.758861 4.154238 6.485832 6.219353 7.373299 43 H 3.083160 4.120398 6.095784 6.160564 7.452842 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912499 13.227524 13.597628 12.712125 11.339852 33 H 11.050661 12.175294 12.169554 11.034273 9.786148 34 H 6.959055 8.217545 8.618658 7.865117 6.540030 35 H 8.148041 8.965734 8.753419 7.673441 6.706370 36 H 6.255375 7.325716 7.328335 6.259443 4.971746 37 H 2.922493 4.252458 5.282279 5.303566 4.304209 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736377 9.784387 8.718152 7.449970 43 H 8.519378 9.748363 10.033700 9.152521 7.834434 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458314 4.167036 0.000000 34 H 10.004971 5.503862 6.081054 0.000000 35 H 9.855113 7.875574 6.994289 4.191256 0.000000 36 H 8.646495 6.864666 4.863670 3.962579 5.180616 37 H 6.621881 9.745296 9.770686 5.004182 7.561248 38 H 4.582915 11.781659 11.257162 6.903981 8.592445 39 H 2.675719 14.045217 13.147573 9.022980 9.920050 40 H 2.676319 13.173742 11.220476 8.446103 7.760202 41 H 4.595836 10.704768 8.914369 6.102962 5.948071 42 H 11.093316 5.195741 2.573334 4.785474 6.273279 43 H 11.398792 4.810910 3.530620 4.753721 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591582 2.279647 0.000000 39 H 8.314388 4.705794 2.453752 0.000000 40 H 6.591358 6.321157 4.956601 4.303256 0.000000 41 H 4.195516 4.776356 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824424 10.690403 8.998539 43 H 3.228098 6.971491 8.519768 10.598547 9.611416 41 42 43 41 H 0.000000 42 H 6.658469 0.000000 43 H 7.237096 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201026931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859533373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000015 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3067 3024. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1679 203. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001491 -0.000000202 -0.000000046 2 9 -0.000000233 -0.000001613 0.000000038 3 9 -0.000001305 0.000001084 0.000000005 4 8 0.000001056 0.000000762 0.000000106 5 1 0.000001218 0.000000802 -0.000000205 6 7 -0.000000248 0.000001929 0.000000274 7 7 0.000000772 0.000001512 -0.000000312 8 7 0.000000240 0.000001844 0.000000106 9 7 0.000000116 -0.000000186 -0.000000037 10 7 -0.000001022 -0.000001989 0.000000055 11 6 0.000000745 0.000001448 -0.000000339 12 6 0.000000013 0.000002193 -0.000000068 13 6 0.000000234 0.000001738 0.000000003 14 6 0.000000230 0.000000589 -0.000000036 15 6 -0.000000205 0.000000475 0.000000035 16 6 -0.000000077 -0.000000566 -0.000000080 17 6 -0.000000530 -0.000001081 0.000000130 18 6 -0.000001170 -0.000000762 0.000000110 19 6 -0.000001578 -0.000000238 0.000000210 20 6 -0.000000930 0.000000506 0.000000101 21 6 0.000000056 0.000000657 -0.000000079 22 6 0.000000295 0.000000090 -0.000000130 23 6 0.000001066 -0.000000679 -0.000000084 24 6 0.000000509 -0.000000648 -0.000000008 25 6 0.000000215 -0.000000927 -0.000000001 26 6 0.000000637 -0.000001190 0.000000002 27 6 0.000000398 -0.000001553 -0.000000103 28 6 -0.000000474 -0.000001428 0.000000086 29 6 -0.000000849 -0.000001146 0.000000002 30 6 -0.000000555 -0.000000722 0.000000105 31 6 -0.000000543 -0.000001663 0.000000181 32 1 0.000000979 0.000001423 -0.000000128 33 1 -0.000000688 0.000002367 0.000000043 34 1 0.000000586 -0.000000639 -0.000000066 35 1 -0.000001692 -0.000001320 0.000000176 36 1 -0.000000381 0.000000869 0.000000070 37 1 0.000001628 -0.000001051 -0.000000115 38 1 0.000001285 -0.000001308 -0.000000101 39 1 0.000000747 -0.000001786 -0.000000022 40 1 -0.000001473 -0.000000994 0.000000149 41 1 -0.000000934 -0.000000537 0.000000092 42 1 -0.000000297 0.000001908 -0.000000006 43 1 0.000000667 0.000002027 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 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 0.000000059 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.00D-11 DEPred=-2.66D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.53957886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.884881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240385 7.314398 2 9 0 -1.080640 8.017110 3.887026 3 9 0 3.943613 9.708291 4.068801 4 8 0 3.113790 5.632458 4.849639 5 1 0 3.281589 5.418361 3.910207 6 7 0 5.204507 7.488154 0.927157 7 7 0 4.348007 6.049860 2.433576 8 7 0 4.956672 7.084283 3.061649 9 7 0 2.067639 7.504426 8.474062 10 7 0 -0.542225 9.411719 15.372980 11 6 0 4.520752 6.341024 1.156778 12 6 0 5.456277 7.929044 2.149070 13 6 0 4.961086 7.153282 4.512943 14 6 0 3.563056 6.915940 5.054266 15 6 0 2.450672 8.030461 4.956282 16 6 0 1.092898 7.559635 4.618225 17 6 0 0.153871 8.435550 4.211378 18 6 0 0.396610 9.854063 4.352619 19 6 0 1.686378 10.264974 4.332922 20 6 0 2.694081 9.394445 4.473618 21 6 0 3.120417 7.537263 6.307377 22 6 0 2.339117 6.871200 7.369668 23 6 0 1.068065 5.464916 8.880164 24 6 0 1.346607 6.719938 9.346403 25 6 0 0.942618 7.281766 10.650061 26 6 0 0.409643 6.470472 11.659755 27 6 0 0.024022 7.013113 12.874835 28 6 0 0.173772 8.386758 13.098845 29 6 0 0.711765 9.207170 12.101254 30 6 0 1.091775 8.653225 10.888902 31 6 0 -0.222105 8.953565 14.356550 32 1 0 4.140546 5.702649 0.372658 33 1 0 5.982675 8.833417 2.414482 34 1 0 0.856269 6.508233 4.715144 35 1 0 -0.442581 10.492135 4.624858 36 1 0 3.766607 8.309350 6.712133 37 1 0 0.510237 4.672840 9.357717 38 1 0 0.302000 5.402381 11.507423 39 1 0 -0.386341 6.377717 13.651207 40 1 0 0.828405 10.270505 12.276939 41 1 0 1.508765 9.282371 10.111826 42 1 0 5.361595 8.118912 4.807343 43 1 0 5.603854 6.362639 4.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949974 5.304361 0.000000 4 O 2.854366 4.920004 4.232107 0.000000 5 H 3.745910 5.077703 4.343608 0.978022 0.000000 6 N 7.611239 6.967330 4.048307 4.816697 4.108557 7 N 5.598104 5.954225 4.027607 2.744973 1.927817 8 N 5.648542 6.164458 2.987652 2.949732 2.510229 9 N 2.566247 5.587075 5.270922 4.211311 5.162762 10 N 9.354015 11.582831 12.165326 11.763927 12.726493 11 C 6.850079 6.452837 4.489037 4.014826 3.157246 12 C 6.914101 6.764579 3.023118 4.249073 3.759575 13 C 4.685728 6.135179 2.785782 2.416355 2.488765 14 C 3.358686 4.913139 2.985496 1.375151 1.905476 15 C 3.723784 3.689668 2.414873 2.490285 2.933899 16 C 3.612815 2.338419 3.611809 2.802065 3.142723 17 C 4.724162 1.343247 4.000293 4.126236 4.356231 18 C 5.642026 2.402799 3.561324 5.045003 5.309829 19 C 5.842729 3.592785 2.339821 4.874906 5.119868 20 C 5.124287 4.060746 1.350447 3.803958 4.058552 21 C 2.868237 4.872087 3.225250 2.398609 3.203458 22 C 1.742210 5.013645 4.638880 2.912928 3.868703 23 C 1.714175 6.005169 7.030236 4.523074 5.440802 24 C 2.542454 6.113835 6.597558 4.952417 5.915276 25 C 3.988949 7.097390 7.629350 6.409298 7.373513 26 C 4.704784 8.064016 8.977471 7.375118 8.331297 27 C 6.080028 9.110927 10.008666 8.709572 9.670549 28 C 6.765878 9.304182 9.874201 9.180375 10.144012 29 C 6.299476 8.491319 8.672730 8.434110 9.383619 30 C 4.982986 7.358688 7.467256 7.048849 7.997613 31 C 8.196646 10.546325 11.124774 10.608455 11.571500 32 H 7.363338 6.705840 5.453937 4.593747 3.651422 33 H 7.417269 7.261210 2.767662 4.940307 4.603875 34 H 3.020693 2.591159 4.493309 2.425175 2.778115 35 H 6.287185 2.660313 4.490246 6.026174 6.334300 36 H 3.732906 5.618046 2.995925 3.325779 4.055102 37 H 2.445764 6.606322 8.069477 5.293593 6.157236 38 H 4.432043 8.174286 9.334629 7.230850 8.160631 39 H 6.776564 9.925164 11.030128 9.501259 10.452806 40 H 7.123156 8.894542 8.797393 9.049821 9.978157 41 H 4.920529 6.859595 6.529015 6.602165 7.518880 42 H 5.269688 6.508435 2.254383 3.352144 3.524806 43 H 4.697677 6.961453 3.828029 2.595567 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618408 6.149573 0.000000 10 N 15.665466 14.235332 13.682971 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188094 14.596306 13 C 3.609605 2.432524 1.452940 4.917907 12.382544 14 C 4.478260 2.869540 2.437422 3.778571 11.382360 15 C 4.910351 3.726487 3.280994 3.577458 10.925791 16 C 5.525795 4.200934 4.192569 3.977518 11.034881 17 C 6.098572 5.142264 5.120029 4.764450 11.225811 18 C 6.359810 5.811044 5.489303 5.029854 11.069121 19 C 5.629138 5.334695 4.735795 4.991496 11.295026 20 C 4.744847 4.252469 3.528431 4.468574 11.369699 21 C 5.769974 4.327318 3.756564 2.409138 9.955586 22 C 7.077926 5.392147 5.045396 1.301677 8.877465 23 C 9.189884 7.256630 7.183226 2.307308 7.767043 24 C 9.292860 7.566016 7.256959 1.377057 6.865348 25 C 10.617964 8.979137 8.586945 2.459720 5.389566 26 C 11.798943 10.040419 9.745751 3.737198 4.831670 27 C 13.031120 11.342160 10.983383 4.876941 3.509228 28 C 13.200976 11.689025 11.194547 5.074826 2.595166 29 C 12.165532 10.800688 10.209816 4.230159 3.509776 30 C 10.840125 9.427253 8.869323 2.846665 4.832414 31 C 14.558301 13.094837 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146059 33 H 2.151142 3.228110 2.128609 7.335683 14.520036 34 H 5.849467 4.196176 4.458608 4.072995 11.134428 35 H 7.388267 6.890955 6.573356 5.481240 10.802748 36 H 6.017297 4.873333 4.030270 2.576585 9.736094 37 H 10.051691 8.035446 8.076281 3.350258 7.729686 38 H 11.845972 9.956110 9.789069 4.091132 5.632942 39 H 13.942456 12.180181 11.882161 5.839034 3.491986 40 H 12.478353 11.273564 10.588492 4.863000 3.493080 41 H 10.061603 8.801474 8.150132 2.481068 5.648277 42 H 3.934257 3.308037 2.069267 4.967149 12.172063 43 H 4.155991 2.792323 2.085213 5.150367 12.513589 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612593 1.517844 0.000000 15 C 4.644961 4.113926 2.695955 1.577706 0.000000 16 C 5.021634 5.027152 3.890898 2.589625 1.476316 17 C 5.726017 5.711844 4.984423 3.826515 2.448320 18 C 6.289944 5.844789 5.306069 4.376215 2.812313 19 C 5.789555 4.943472 4.520923 3.906186 2.442493 20 C 4.864313 3.896236 3.188052 2.689843 1.467197 21 C 5.469972 4.785525 2.599134 1.467058 1.586588 22 C 6.606105 6.171739 3.887823 2.619373 2.679694 23 C 8.505252 8.404520 6.089238 4.792489 4.887788 24 C 8.791401 8.375734 6.050999 4.834616 4.712705 25 C 10.188742 9.646706 7.336813 6.189786 5.937499 26 C 11.279650 10.865039 8.500517 7.333140 7.178852 27 C 12.569214 12.057792 9.711616 8.584608 8.344285 28 C 12.872227 12.166016 9.907450 8.852447 8.462420 29 C 11.937534 11.099097 8.936311 7.939750 7.447084 30 C 10.574422 9.795814 7.607513 6.570264 6.118040 31 C 14.267237 13.502453 11.269565 10.247529 9.816359 32 H 1.080243 3.137455 4.463136 4.870629 5.411469 33 H 3.151359 1.079550 2.875767 4.061986 4.424990 34 H 5.110613 5.455595 4.160108 2.758247 2.217532 35 H 7.341252 6.891697 6.352959 5.386900 3.813213 36 H 5.941802 4.880692 2.756757 2.175212 2.211895 37 H 9.280219 9.329028 7.030966 5.733315 5.866134 38 H 11.216719 10.978587 8.584609 7.387056 7.378418 39 H 13.423549 12.993920 10.616231 9.476013 9.294187 40 H 12.358488 11.378637 9.331440 8.420121 7.825699 41 H 9.895275 8.989985 6.913685 5.949708 5.388330 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353786 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741728 4.075263 3.659966 2.644534 22 C 3.097974 4.146961 4.666196 4.600609 3.857443 23 C 4.748957 5.608742 6.341461 6.640805 6.123951 24 C 4.808859 5.543864 5.971860 6.149612 5.719502 25 C 6.040103 6.588625 6.824413 7.025594 6.758660 26 C 7.157951 7.707482 8.052521 8.349299 8.087573 27 C 8.343428 8.780414 8.990994 9.289904 9.131286 28 C 8.570289 8.887624 8.871252 9.091595 9.042230 29 C 7.671724 7.947124 7.781975 7.900367 7.883240 30 C 6.365322 6.746582 6.681935 6.777328 6.653770 31 C 9.925082 10.165344 10.063416 10.287625 10.313625 32 H 5.546296 6.172366 6.862317 6.520847 5.704341 33 H 5.512615 6.112454 6.000185 4.918123 3.920415 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395630 4.394351 3.716512 2.709002 37 H 5.579952 6.385122 7.204789 7.609458 7.135625 38 H 7.262253 7.902806 8.427197 8.776947 8.434041 39 H 9.229293 9.676615 9.957998 10.307152 10.139910 40 H 8.128633 8.299117 7.946994 7.990217 8.070938 41 H 5.772384 6.112948 5.893402 5.864537 5.762544 42 H 4.309330 5.251268 5.279071 4.282274 2.975565 43 H 4.676046 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727394 6.620122 5.705394 4.229604 32 H 6.295027 7.319072 9.048443 9.453522 10.878666 33 H 5.002716 6.455980 8.792340 8.602991 9.779293 34 H 2.953046 3.062202 4.298926 4.661954 5.985737 35 H 4.925150 5.327570 6.757412 6.302670 6.966227 36 H 1.085130 2.130342 4.480323 3.914334 4.953597 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288218 4.840279 2.737382 2.738096 2.162764 39 H 8.220325 6.865084 5.070636 4.653124 3.404455 40 H 6.954107 6.157827 5.889754 4.632829 3.404753 41 H 4.485160 3.744684 4.035365 2.679222 2.147706 42 H 2.758857 4.154234 6.485828 6.219350 7.373298 43 H 3.083154 4.120392 6.095776 6.160558 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227529 13.597632 12.712127 11.339854 33 H 11.050669 12.175304 12.169572 11.034298 9.786172 34 H 6.959061 8.217548 8.618649 7.865098 6.540011 35 H 8.147996 8.965681 8.753340 7.673340 6.706272 36 H 6.255370 7.325713 7.328339 6.259454 4.971758 37 H 2.922495 4.252458 5.282276 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613636 9.736370 9.784388 8.718162 7.449980 43 H 8.519362 9.748349 10.033697 9.152529 7.834443 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458333 4.167037 0.000000 34 H 10.004961 5.503874 6.081083 0.000000 35 H 9.855031 7.875623 6.994357 4.191258 0.000000 36 H 8.646500 6.864668 4.863682 3.962582 5.180592 37 H 6.621877 9.745304 9.770696 5.004187 7.561218 38 H 4.582916 11.781664 11.257161 6.903998 8.592422 39 H 2.675719 14.045223 13.147579 9.022989 9.920009 40 H 2.676319 13.173743 11.220508 8.446077 7.760082 41 H 4.595836 10.704769 8.914401 6.102932 5.947949 42 H 11.093318 5.195741 2.573333 4.785473 6.273272 43 H 11.398791 4.810917 3.530607 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591570 2.279656 0.000000 39 H 8.314381 4.705796 2.453753 0.000000 40 H 6.591376 6.321150 4.956601 4.303256 0.000000 41 H 4.195537 4.776350 4.296313 4.955367 2.475281 42 H 2.491681 7.491127 8.824405 10.690391 8.998557 43 H 3.228089 6.971483 8.519741 10.598527 9.611433 41 42 43 41 H 0.000000 42 H 6.658489 0.000000 43 H 7.237116 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200373227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858879696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000015 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2111 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2013 765. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001078 -0.000000336 -0.000000200 2 9 -0.000000285 -0.000001694 0.000000080 3 9 -0.000001163 0.000001207 0.000000231 4 8 0.000001085 0.000000374 -0.000000404 5 1 0.000001130 0.000000766 -0.000000007 6 7 0.000000336 0.000002098 -0.000000450 7 7 0.000000860 0.000001372 0.000000216 8 7 0.000000208 0.000001613 -0.000000241 9 7 -0.000000006 -0.000000056 0.000000070 10 7 -0.000000838 -0.000001912 0.000000191 11 6 0.000000580 0.000001907 0.000000261 12 6 -0.000000527 0.000001914 0.000000018 13 6 0.000000264 0.000001591 -0.000000149 14 6 0.000000636 0.000001356 -0.000000057 15 6 -0.000000431 -0.000000034 -0.000000013 16 6 0.000000124 -0.000000344 0.000000092 17 6 -0.000000489 -0.000000873 -0.000000026 18 6 -0.000001514 -0.000001031 0.000000185 19 6 -0.000001276 0.000000065 0.000000073 20 6 -0.000001094 0.000000323 0.000000014 21 6 -0.000000087 0.000000460 0.000000125 22 6 0.000000565 0.000000015 0.000000058 23 6 0.000001372 -0.000000752 -0.000000126 24 6 0.000000504 -0.000000516 -0.000000075 25 6 0.000000192 -0.000000804 -0.000000019 26 6 0.000000690 -0.000001283 -0.000000115 27 6 0.000000326 -0.000001497 0.000000094 28 6 -0.000000279 -0.000001457 0.000000014 29 6 -0.000000836 -0.000000970 0.000000172 30 6 -0.000000558 -0.000000918 0.000000007 31 6 -0.000000935 -0.000001755 0.000000050 32 1 0.000001018 0.000001477 -0.000000086 33 1 -0.000000787 0.000002367 0.000000023 34 1 0.000000583 -0.000000590 -0.000000009 35 1 -0.000001594 -0.000001339 0.000000172 36 1 -0.000000439 0.000000963 -0.000000050 37 1 0.000001676 -0.000001045 -0.000000176 38 1 0.000001222 -0.000001232 -0.000000093 39 1 0.000000716 -0.000001765 -0.000000066 40 1 -0.000001424 -0.000001058 0.000000154 41 1 -0.000000905 -0.000000528 0.000000107 42 1 -0.000000336 0.000001892 0.000000018 43 1 0.000000642 0.000002029 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities 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= -2.09D-11 DEPred=-1.88D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.05155845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978681D-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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 -0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A22 2.00396 0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A25 2.11333 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0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.018462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240395 7.314393 2 9 0 -1.080629 8.017059 3.886967 3 9 0 3.943608 9.708305 4.068844 4 8 0 3.113806 5.632460 4.849650 5 1 0 3.281609 5.418360 3.910220 6 7 0 5.204488 7.488170 0.927164 7 7 0 4.348026 6.049860 2.433590 8 7 0 4.956672 7.084297 3.061658 9 7 0 2.067639 7.504427 8.474069 10 7 0 -0.542186 9.411716 15.373002 11 6 0 4.520758 6.341027 1.156791 12 6 0 5.456252 7.929068 2.149075 13 6 0 4.961089 7.153298 4.512951 14 6 0 3.563060 6.915947 5.054274 15 6 0 2.450663 8.030457 4.956279 16 6 0 1.092901 7.559615 4.618208 17 6 0 0.153872 8.435517 4.211332 18 6 0 0.396594 9.854033 4.352560 19 6 0 1.686359 10.264963 4.332885 20 6 0 2.694065 9.394442 4.473615 21 6 0 3.120408 7.537270 6.307380 22 6 0 2.339111 6.871205 7.369671 23 6 0 1.068052 5.464923 8.880162 24 6 0 1.346603 6.719941 9.346407 25 6 0 0.942620 7.281766 10.650068 26 6 0 0.409590 6.470482 11.659741 27 6 0 0.023978 7.013122 12.874824 28 6 0 0.173791 8.386756 13.098860 29 6 0 0.711839 9.207158 12.101290 30 6 0 1.091840 8.653214 10.888934 31 6 0 -0.222078 8.953561 14.356568 32 1 0 4.140561 5.702643 0.372673 33 1 0 5.982631 8.833454 2.414484 34 1 0 0.856278 6.508213 4.715138 35 1 0 -0.442610 10.492099 4.624771 36 1 0 3.766586 8.309368 6.712133 37 1 0 0.510222 4.672847 9.357712 38 1 0 0.301893 5.402399 11.507390 39 1 0 -0.386430 6.377733 13.651179 40 1 0 0.828528 10.270485 12.276994 41 1 0 1.508871 9.282354 10.111875 42 1 0 5.361591 8.118930 4.807351 43 1 0 5.603860 6.362658 4.907869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229626 0.000000 3 F 5.949957 5.304371 0.000000 4 O 2.854368 4.919996 4.232109 0.000000 5 H 3.745910 5.077687 4.343620 0.978021 0.000000 6 N 7.611233 6.967270 4.048329 4.816691 4.108553 7 N 5.598104 5.954198 4.027633 2.744972 1.927816 8 N 5.648545 6.164429 2.987665 2.949729 2.510227 9 N 2.566248 5.587118 5.270896 4.211311 5.162763 10 N 9.354018 11.582918 12.165291 11.763927 12.726495 11 C 6.850073 6.452789 4.489066 4.014821 3.157242 12 C 6.914096 6.764527 3.023125 4.249067 3.759569 13 C 4.685738 6.135169 2.785778 2.416354 2.488764 14 C 3.358689 4.913136 2.985490 1.375151 1.905477 15 C 3.723775 3.689666 2.414871 2.490285 2.933899 16 C 3.612801 2.338418 3.611814 2.802062 3.142717 17 C 4.724152 1.343247 4.000299 4.126231 4.356219 18 C 5.642021 2.402798 3.561325 5.044999 5.309819 19 C 5.842727 3.592789 2.339821 4.874909 5.119866 20 C 5.124277 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872095 3.225228 2.398608 3.203458 22 C 1.742211 5.013664 4.638859 2.912927 3.868703 23 C 1.714175 6.005184 7.030214 4.523075 5.440802 24 C 2.542454 6.113874 6.597532 4.952418 5.915276 25 C 3.988950 7.097446 7.629321 6.409299 7.373514 26 C 4.704785 8.064036 8.977444 7.375121 8.331298 27 C 6.080029 9.110962 10.008637 8.709574 9.670551 28 C 6.765880 9.304258 9.874169 9.180376 10.144014 29 C 6.299478 8.491430 8.672697 8.434109 9.383621 30 C 4.982988 7.358795 7.467224 7.048848 7.997614 31 C 8.196649 10.546407 11.124740 10.608455 11.571502 32 H 7.363329 6.705789 5.453971 4.593743 3.651418 33 H 7.417264 7.261153 2.767649 4.940299 4.603869 34 H 3.020673 2.591157 4.493317 2.425174 2.778112 35 H 6.287185 2.660310 4.490245 6.026173 6.334290 36 H 3.732911 5.618051 2.995887 3.325779 4.055102 37 H 2.445763 6.606332 8.069456 5.293594 6.157236 38 H 4.432044 8.174269 9.334607 7.230856 8.160634 39 H 6.776564 9.925177 11.030099 9.501263 10.452807 40 H 7.123158 8.894682 8.797358 9.049818 9.978158 41 H 4.920531 6.859735 6.528982 6.602163 7.518881 42 H 5.269698 6.508432 2.254370 3.352143 3.524805 43 H 4.697695 6.961443 3.828022 2.595563 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186457 1.354614 0.000000 9 N 8.172873 6.618408 6.149570 0.000000 10 N 15.665456 14.235330 13.682964 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400103 12 C 1.323194 2.200122 1.340159 7.188085 14.596292 13 C 3.609606 2.432522 1.452940 4.917905 12.382535 14 C 4.478255 2.869541 2.437419 3.778570 11.382357 15 C 4.910335 3.726488 3.280989 3.577466 10.925802 16 C 5.525764 4.200924 4.192553 3.977540 11.034916 17 C 6.098520 5.142242 5.120003 4.764489 11.225878 18 C 6.359755 5.811023 5.489278 5.029898 11.069195 19 C 5.629098 5.334687 4.735779 4.991526 11.295070 20 C 4.744830 4.252472 3.528425 4.468579 11.369708 21 C 5.769967 4.327318 3.756562 2.409137 9.955584 22 C 7.077919 5.392147 5.045395 1.301677 8.877464 23 C 9.189876 7.256630 7.183226 2.307307 7.767046 24 C 9.292853 7.566016 7.256957 1.377057 6.865349 25 C 10.617956 8.979137 8.586942 2.459719 5.389567 26 C 11.798939 10.040422 9.745756 3.737202 4.831671 27 C 13.031115 11.342162 10.983386 4.876944 3.509229 28 C 13.200968 11.689025 11.194542 5.074826 2.595166 29 C 12.165521 10.800686 10.209804 4.230156 3.509775 30 C 10.840114 9.427251 8.869311 2.846660 4.832414 31 C 14.558293 13.094836 12.565373 6.476619 1.159962 32 H 2.151164 2.100233 3.131396 8.554299 16.146058 33 H 2.151142 3.228109 2.128609 7.335669 14.520014 34 H 5.849444 4.196172 4.458598 4.073009 11.134455 35 H 7.388207 6.890933 6.573331 5.481298 10.802852 36 H 6.017292 4.873334 4.030270 2.576580 9.736084 37 H 10.051683 8.035445 8.076281 3.350257 7.729693 38 H 11.845973 9.956116 9.789082 4.091139 5.632943 39 H 13.942453 12.180184 11.882168 5.839038 3.491989 40 H 12.478339 11.273560 10.588474 4.862994 3.493079 41 H 10.061590 8.801471 8.150113 2.481059 5.648276 42 H 3.934259 3.308037 2.069268 4.967147 12.172052 43 H 4.155995 2.792315 2.085212 5.150367 12.513578 11 12 13 14 15 11 C 0.000000 12 C 2.093239 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612585 1.517844 0.000000 15 C 4.644951 4.113908 2.695957 1.577708 0.000000 16 C 5.021610 5.027121 3.890894 2.589624 1.476314 17 C 5.725976 5.711797 4.984415 3.826514 2.448319 18 C 6.289902 5.844738 5.306063 4.376215 2.812313 19 C 5.789530 4.943432 4.520922 3.906189 2.442498 20 C 4.864306 3.896214 3.188051 2.689843 1.467196 21 C 5.469967 4.785517 2.599137 1.467057 1.586589 22 C 6.606099 6.171731 3.887826 2.619373 2.679696 23 C 8.505246 8.404514 6.089243 4.792490 4.887785 24 C 8.791396 8.375726 6.051000 4.834616 4.712709 25 C 10.188738 9.646697 7.336811 6.189786 5.937506 26 C 11.279646 10.865037 8.500528 7.333145 7.178852 27 C 12.569210 12.057788 9.711624 8.584611 8.344288 28 C 12.872223 12.166004 9.907445 8.852445 8.462430 29 C 11.937530 11.099079 8.936294 7.939744 7.447101 30 C 10.574417 9.795796 7.607496 6.570258 6.118058 31 C 14.267233 13.502440 11.269559 10.247527 9.816369 32 H 1.080243 3.137454 4.463134 4.870626 5.411461 33 H 3.151357 1.079550 2.875767 4.061975 4.424965 34 H 5.110597 5.455572 4.160107 2.758248 2.217530 35 H 7.341206 6.891645 6.352957 5.386904 3.813215 36 H 5.941799 4.880686 2.756762 2.175211 2.211893 37 H 9.280212 9.329022 7.030972 5.733315 5.866130 38 H 11.216717 10.978594 8.584633 7.387066 7.378412 39 H 13.423545 12.993920 10.616245 9.476018 9.294185 40 H 12.358484 11.378612 9.331413 8.420111 7.825722 41 H 9.895271 8.989960 6.913656 5.949698 5.388357 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175905 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339061 0.000000 21 C 2.639050 3.741737 4.075275 3.659977 2.644532 22 C 3.097983 4.146980 4.666218 4.600624 3.857442 23 C 4.748959 5.608755 6.341477 6.640814 6.123945 24 C 4.808876 5.543898 5.971897 6.149635 5.719503 25 C 6.040126 6.588671 6.824464 7.025625 6.758664 26 C 7.157955 7.707500 8.052545 8.349314 8.087569 27 C 8.343438 8.780443 8.991029 9.289925 9.131285 28 C 8.570320 8.887684 8.871319 9.091635 9.042238 29 C 7.671774 7.947213 7.782072 7.900427 7.883256 30 C 6.365373 6.746669 6.682030 6.777386 6.653786 31 C 9.925115 10.165408 10.063487 10.287668 10.313633 32 H 5.546273 6.172324 6.862276 6.520824 5.704337 33 H 5.512579 6.112401 6.000127 4.918072 3.920381 34 H 1.082050 2.112272 3.396658 3.866306 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394362 3.716519 2.708994 37 H 5.579951 6.385131 7.204801 7.609464 7.135618 38 H 7.262238 7.902795 8.427194 8.776946 8.434031 39 H 9.229292 9.676627 9.958017 10.307162 10.139904 40 H 8.128697 8.299227 7.947116 7.990292 8.070961 41 H 5.772455 6.113065 5.893529 5.864618 5.762571 42 H 4.309331 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421903 28 C 7.451737 6.309446 5.209052 4.270206 2.794402 29 C 6.493006 5.522038 4.950442 3.765442 2.422073 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295022 7.319066 9.048436 9.453518 10.878663 33 H 5.002704 6.455969 8.792331 8.602979 9.779279 34 H 2.953045 3.062205 4.298922 4.661963 5.985753 35 H 4.925168 5.327600 6.757437 6.302722 6.966298 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485148 3.744679 4.035371 2.679222 2.147706 42 H 2.758862 4.154238 6.485833 6.219352 7.373296 43 H 3.083161 4.120398 6.095786 6.160561 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912498 13.227524 13.597630 12.712128 11.339855 33 H 11.050665 12.175298 12.169554 11.034270 9.786145 34 H 6.959057 8.217550 8.618672 7.865139 6.540052 35 H 8.148034 8.965733 8.753434 7.673471 6.706398 36 H 6.255377 7.325717 7.328331 6.259434 4.971736 37 H 2.922491 4.252457 5.282281 5.303569 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613649 9.736378 9.784381 8.718141 7.449959 43 H 8.519380 9.748362 10.033691 9.152505 7.834419 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458314 4.167036 0.000000 34 H 10.004986 5.503858 6.081056 0.000000 35 H 9.855131 7.875575 6.994297 4.191256 0.000000 36 H 8.646491 6.864665 4.863673 3.962580 5.180610 37 H 6.621883 9.745295 9.770687 5.004180 7.561238 38 H 4.582915 11.781657 11.257169 6.903974 8.592426 39 H 2.675719 14.045216 13.147578 9.022980 9.920040 40 H 2.676319 13.173746 11.220470 8.446131 7.760247 41 H 4.595836 10.704773 8.914363 6.102992 5.948115 42 H 11.093309 5.195741 2.573334 4.785474 6.273278 43 H 11.398783 4.810911 3.530618 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591589 2.279641 0.000000 39 H 8.314391 4.705792 2.453751 0.000000 40 H 6.591346 6.321161 4.956601 4.303257 0.000000 41 H 4.195500 4.776360 4.296313 4.955367 2.475280 42 H 2.491687 7.491132 8.824432 10.690407 8.998523 43 H 3.228100 6.971493 8.519779 10.598550 9.611395 41 42 43 41 H 0.000000 42 H 6.658452 0.000000 43 H 7.237074 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199081240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857587743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000023 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1688 219. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001563 -0.000000198 -0.000000034 2 9 -0.000000262 -0.000001616 0.000000008 3 9 -0.000001252 0.000001055 -0.000000063 4 8 0.000001075 0.000000951 0.000000188 5 1 0.000001254 0.000000787 -0.000000238 6 7 -0.000000343 0.000001930 0.000000434 7 7 0.000000823 0.000001517 -0.000000439 8 7 0.000000254 0.000001957 0.000000122 9 7 0.000000147 -0.000000230 -0.000000089 10 7 -0.000001060 -0.000001996 0.000000035 11 6 0.000000665 0.000001275 -0.000000451 12 6 0.000000141 0.000002276 0.000000013 13 6 0.000000139 0.000001790 0.000000056 14 6 0.000000066 0.000000354 -0.000000050 15 6 -0.000000085 0.000000558 0.000000104 16 6 -0.000000117 -0.000000619 -0.000000079 17 6 -0.000000469 -0.000001076 0.000000166 18 6 -0.000001045 -0.000000657 0.000000061 19 6 -0.000001857 -0.000000315 0.000000188 20 6 -0.000000907 0.000000518 0.000000240 21 6 0.000000149 0.000000691 -0.000000225 22 6 0.000000213 0.000000148 -0.000000120 23 6 0.000001017 -0.000000688 -0.000000080 24 6 0.000000512 -0.000000635 -0.000000006 25 6 0.000000206 -0.000000954 0.000000013 26 6 0.000000636 -0.000001172 0.000000036 27 6 0.000000416 -0.000001504 -0.000000119 28 6 -0.000000509 -0.000001412 0.000000090 29 6 -0.000000884 -0.000001200 0.000000025 30 6 -0.000000568 -0.000000688 0.000000128 31 6 -0.000000446 -0.000001684 0.000000145 32 1 0.000000976 0.000001402 -0.000000150 33 1 -0.000000671 0.000002362 0.000000039 34 1 0.000000584 -0.000000623 -0.000000092 35 1 -0.000001664 -0.000001344 0.000000181 36 1 -0.000000363 0.000000832 0.000000109 37 1 0.000001615 -0.000001057 -0.000000095 38 1 0.000001300 -0.000001326 -0.000000105 39 1 0.000000748 -0.000001784 -0.000000016 40 1 -0.000001476 -0.000000994 0.000000151 41 1 -0.000000927 -0.000000538 0.000000077 42 1 -0.000000292 0.000001889 -0.000000027 43 1 0.000000700 0.000002017 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000892 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 0.000000087 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities 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= -9.00D-11 DEPred=-3.02D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.35742608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978620D-03 Quartic linear search produced a step of -0.10176. Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 0.00000 0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 -0.00000 -0.00000 0.00000 -0.00000 2.27721 A8 1.94931 0.00000 -0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 -0.00000 0.00000 0.00000 1.89032 A17 1.90540 -0.00000 -0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 -0.00000 -0.00000 0.00000 0.00000 1.96278 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 -0.00000 0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 -0.00000 -0.00000 1.97554 A22 2.00395 -0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 -0.00000 -0.00000 0.00000 0.00000 2.11390 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0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.686685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728617 5.240395 7.314396 2 9 0 -1.080625 8.017057 3.886943 3 9 0 3.943611 9.708303 4.068849 4 8 0 3.113800 5.632461 4.849651 5 1 0 3.281605 5.418360 3.910222 6 7 0 5.204490 7.488175 0.927169 7 7 0 4.348025 6.049862 2.433590 8 7 0 4.956671 7.084297 3.061662 9 7 0 2.067634 7.504429 8.474069 10 7 0 -0.542179 9.411712 15.373009 11 6 0 4.520758 6.341032 1.156792 12 6 0 5.456254 7.929070 2.149082 13 6 0 4.961086 7.153295 4.512955 14 6 0 3.563056 6.915947 5.054276 15 6 0 2.450659 8.030460 4.956279 16 6 0 1.092899 7.559617 4.618203 17 6 0 0.153874 8.435516 4.211315 18 6 0 0.396595 9.854033 4.352536 19 6 0 1.686360 10.264962 4.332869 20 6 0 2.694065 9.394443 4.473612 21 6 0 3.120402 7.537272 6.307380 22 6 0 2.339105 6.871207 7.369671 23 6 0 1.068052 5.464922 8.880166 24 6 0 1.346600 6.719941 9.346409 25 6 0 0.942620 7.281766 10.650072 26 6 0 0.409594 6.470481 11.659745 27 6 0 0.023984 7.013119 12.874830 28 6 0 0.173796 8.386754 13.098865 29 6 0 0.711839 9.207157 12.101294 30 6 0 1.091838 8.653214 10.888937 31 6 0 -0.222070 8.953558 14.356574 32 1 0 4.140562 5.702649 0.372673 33 1 0 5.982635 8.833453 2.414493 34 1 0 0.856274 6.508215 4.715138 35 1 0 -0.442611 10.492101 4.624736 36 1 0 3.766581 8.309369 6.712134 37 1 0 0.510225 4.672845 9.357717 38 1 0 0.301898 5.402398 11.507394 39 1 0 -0.386420 6.377731 13.651186 40 1 0 0.828527 10.270484 12.276998 41 1 0 1.508867 9.282355 10.111877 42 1 0 5.361592 8.118925 4.807358 43 1 0 5.603854 6.362652 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229639 0.000000 3 F 5.949956 5.304372 0.000000 4 O 2.854367 4.919991 4.232107 0.000000 5 H 3.745910 5.077679 4.343619 0.978021 0.000000 6 N 7.611233 6.967256 4.048325 4.816692 4.108554 7 N 5.598106 5.954186 4.027631 2.744975 1.927819 8 N 5.648544 6.164421 2.987662 2.949730 2.510228 9 N 2.566247 5.587133 5.270894 4.211310 5.162762 10 N 9.354017 11.582948 12.165291 11.763926 12.726495 11 C 6.850075 6.452774 4.489063 4.014824 3.157245 12 C 6.914096 6.764518 3.023122 4.249068 3.759571 13 C 4.685735 6.135165 2.785777 2.416354 2.488763 14 C 3.358688 4.913134 2.985488 1.375151 1.905477 15 C 3.723777 3.689666 2.414870 2.490286 2.933900 16 C 3.612808 2.338418 3.611815 2.802060 3.142714 17 C 4.724164 1.343247 4.000299 4.126228 4.356213 18 C 5.642034 2.402798 3.561325 5.044997 5.309813 19 C 5.842736 3.592789 2.339821 4.874907 5.119862 20 C 5.124281 4.060747 1.350447 3.803957 4.058552 21 C 2.868238 4.872098 3.225225 2.398608 3.203457 22 C 1.742210 5.013674 4.638856 2.912927 3.868703 23 C 1.714175 6.005204 7.030213 4.523074 5.440802 24 C 2.542454 6.113894 6.597531 4.952417 5.915276 25 C 3.988950 7.097470 7.629320 6.409298 7.373514 26 C 4.704785 8.064063 8.977443 7.375119 8.331298 27 C 6.080029 9.110991 10.008636 8.709573 9.670550 28 C 6.765880 9.304287 9.874168 9.180375 10.144013 29 C 6.299478 8.491456 8.672697 8.434108 9.383620 30 C 4.982988 7.358819 7.467224 7.048847 7.997614 31 C 8.196648 10.546437 11.124740 10.608454 11.571502 32 H 7.363333 6.705772 5.453968 4.593746 3.651421 33 H 7.417263 7.261147 2.767648 4.940300 4.603871 34 H 3.020677 2.591156 4.493318 2.425172 2.778112 35 H 6.287203 2.660309 4.490245 6.026172 6.334285 36 H 3.732910 5.618057 2.995883 3.325778 4.055101 37 H 2.445763 6.606355 8.069456 5.293593 6.157236 38 H 4.432044 8.174295 9.334606 7.230855 8.160634 39 H 6.776564 9.925207 11.030098 9.501261 10.452807 40 H 7.123158 8.894707 8.797358 9.049818 9.978158 41 H 4.920531 6.859756 6.528982 6.602162 7.518882 42 H 5.269694 6.508433 2.254371 3.352143 3.524805 43 H 4.697688 6.961438 3.828021 2.595561 2.698116 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149569 0.000000 10 N 15.665455 14.235332 13.682963 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400104 12 C 1.323194 2.200122 1.340159 7.188083 14.596290 13 C 3.609605 2.432523 1.452939 4.917904 12.382533 14 C 4.478254 2.869542 2.437420 3.778569 11.382356 15 C 4.910334 3.726489 3.280990 3.577466 10.925804 16 C 5.525759 4.200921 4.192551 3.977544 11.034925 17 C 6.098507 5.142232 5.119996 4.764502 11.225901 18 C 6.359738 5.811012 5.489270 5.029915 11.069226 19 C 5.629083 5.334678 4.735772 4.991538 11.295092 20 C 4.744823 4.252469 3.528422 4.468582 11.369715 21 C 5.769965 4.327319 3.756562 2.409137 9.955584 22 C 7.077917 5.392148 5.045395 1.301677 8.877464 23 C 9.189876 7.256632 7.183225 2.307307 7.767046 24 C 9.292852 7.566018 7.256956 1.377057 6.865349 25 C 10.617955 8.979139 8.586941 2.459720 5.389567 26 C 11.798937 10.040423 9.745754 3.737202 4.831670 27 C 13.031113 11.342163 10.983384 4.876944 3.509229 28 C 13.200966 11.689026 11.194541 5.074826 2.595166 29 C 12.165519 10.800687 10.209803 4.230156 3.509775 30 C 10.840113 9.427252 8.869311 2.846660 4.832414 31 C 14.558290 13.094837 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146061 33 H 2.151143 3.228110 2.128609 7.335667 14.520011 34 H 5.849445 4.196173 4.458599 4.073009 11.134459 35 H 7.388188 6.890922 6.573324 5.481321 10.802894 36 H 6.017289 4.873334 4.030269 2.576580 9.736083 37 H 10.051684 8.035448 8.076280 3.350257 7.729692 38 H 11.845971 9.956117 9.789081 4.091139 5.632942 39 H 13.942451 12.180185 11.882166 5.839038 3.491988 40 H 12.478337 11.273561 10.588474 4.862994 3.493080 41 H 10.061589 8.801472 8.150113 2.481059 5.648277 42 H 3.934259 3.308037 2.069268 4.967146 12.172049 43 H 4.155994 2.792313 2.085212 5.150366 12.513575 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612585 1.517843 0.000000 15 C 4.644952 4.113908 2.695959 1.577710 0.000000 16 C 5.021607 5.027119 3.890893 2.589623 1.476314 17 C 5.725963 5.711789 4.984412 3.826512 2.448319 18 C 6.289887 5.844728 5.306062 4.376215 2.812313 19 C 5.789517 4.943423 4.520922 3.906190 2.442498 20 C 4.864301 3.896210 3.188052 2.689843 1.467196 21 C 5.469967 4.785515 2.599137 1.467057 1.586588 22 C 6.606100 6.171730 3.887825 2.619373 2.679696 23 C 8.505248 8.404513 6.089240 4.792489 4.887788 24 C 8.791398 8.375725 6.050998 4.834615 4.712711 25 C 10.188739 9.646695 7.336809 6.189785 5.937507 26 C 11.279648 10.865035 8.500525 7.333143 7.178854 27 C 12.569211 12.057786 9.711620 8.584610 8.344290 28 C 12.872224 12.166002 9.907442 8.852444 8.462432 29 C 11.937531 11.099077 8.936292 7.939744 7.447103 30 C 10.574418 9.795794 7.607495 6.570258 6.118059 31 C 14.267234 13.502438 11.269556 10.247526 9.816371 32 H 1.080243 3.137455 4.463135 4.870627 5.411462 33 H 3.151358 1.079550 2.875768 4.061976 4.424967 34 H 5.110598 5.455574 4.160106 2.758247 2.217530 35 H 7.341189 6.891633 6.352957 5.386906 3.813216 36 H 5.941798 4.880684 2.756762 2.175211 2.211892 37 H 9.280215 9.329021 7.030968 5.733315 5.866133 38 H 11.216719 10.978592 8.584629 7.387065 7.378414 39 H 13.423547 12.993917 10.616241 9.476017 9.294188 40 H 12.358484 11.378610 9.331413 8.420111 7.825723 41 H 9.895272 8.989959 6.913656 5.949698 5.388358 42 H 4.146629 2.666728 1.086057 2.177810 2.916082 43 H 3.904377 3.175905 1.092807 2.119534 3.567430 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639050 3.741740 4.075282 3.659982 2.644532 22 C 3.097986 4.146988 4.666230 4.600633 3.857444 23 C 4.748967 5.608771 6.341497 6.640828 6.123950 24 C 4.808883 5.543914 5.971918 6.149650 5.719508 25 C 6.040134 6.588691 6.824489 7.025643 6.758669 26 C 7.157964 7.707521 8.052571 8.349332 8.087575 27 C 8.343448 8.780465 8.991058 9.289944 9.131292 28 C 8.570329 8.887706 8.871348 9.091656 9.042244 29 C 7.671782 7.947233 7.782099 7.900447 7.883262 30 C 6.365380 6.746689 6.682056 6.777405 6.653792 31 C 9.925124 10.165431 10.063517 10.287689 10.313640 32 H 5.546270 6.172310 6.862258 6.520810 5.704331 33 H 5.512578 6.112396 6.000120 4.918066 3.920379 34 H 1.082050 2.112272 3.396657 3.866306 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395642 4.394371 3.716527 2.708995 37 H 5.579960 6.385150 7.204822 7.609479 7.135624 38 H 7.262247 7.902816 8.427219 8.776963 8.434037 39 H 9.229302 9.676650 9.958046 10.307182 10.139911 40 H 8.128704 8.299247 7.947144 7.990312 8.070967 41 H 5.772461 6.113082 5.893553 5.864636 5.762576 42 H 4.309333 5.251269 5.279077 4.282283 2.975572 43 H 4.676040 5.872328 6.293940 5.559264 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950442 3.765441 2.422072 30 C 5.133329 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295023 7.319068 9.048440 9.453520 10.878665 33 H 5.002703 6.455968 8.792330 8.602977 9.779276 34 H 2.953043 3.062204 4.298926 4.661965 5.985756 35 H 4.925177 5.327616 6.757463 6.302750 6.966332 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840286 2.737377 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485149 3.744679 4.035371 2.679222 2.147706 42 H 2.758862 4.154236 6.485829 6.219349 7.373293 43 H 3.083162 4.120397 6.095780 6.160558 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227527 13.597633 12.712130 11.339857 33 H 11.050662 12.175294 12.169551 11.034267 9.786143 34 H 6.959060 8.217555 8.618675 7.865141 6.540054 35 H 8.148070 8.965772 8.753474 7.673510 6.706434 36 H 6.255376 7.325715 7.328330 6.259433 4.971736 37 H 2.922491 4.252457 5.282281 5.303569 4.304212 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408095 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784378 8.718139 7.449958 43 H 8.519375 9.748357 10.033688 9.152504 7.834418 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458310 4.167036 0.000000 34 H 10.004990 5.503861 6.081059 0.000000 35 H 9.855172 7.875555 6.994289 4.191256 0.000000 36 H 8.646489 6.864665 4.863670 3.962579 5.180622 37 H 6.621883 9.745300 9.770686 5.004186 7.561266 38 H 4.582915 11.781660 11.257166 6.903978 8.592459 39 H 2.675719 14.045220 13.147574 9.022985 9.920080 40 H 2.676319 13.173748 11.220468 8.446133 7.760285 41 H 4.595836 10.704775 8.914361 6.102992 5.948148 42 H 11.093306 5.195742 2.573334 4.785476 6.273284 43 H 11.398779 4.810910 3.530619 4.753719 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591588 2.279640 0.000000 39 H 8.314390 4.705792 2.453751 0.000000 40 H 6.591346 6.321161 4.956600 4.303256 0.000000 41 H 4.195500 4.776361 4.296313 4.955367 2.475280 42 H 2.491687 7.491128 8.824427 10.690402 8.998522 43 H 3.228102 6.971487 8.519772 10.598544 9.611395 41 42 43 41 H 0.000000 42 H 6.658452 0.000000 43 H 7.237075 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195104964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8853611565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2423 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001340 -0.000000271 -0.000000086 2 9 -0.000000277 -0.000001640 0.000000048 3 9 -0.000001202 0.000001144 0.000000004 4 8 0.000001089 0.000000665 -0.000000085 5 1 0.000001189 0.000000784 -0.000000140 6 7 -0.000000023 0.000002039 -0.000000099 7 7 0.000000773 0.000001517 -0.000000073 8 7 0.000000232 0.000001760 -0.000000013 9 7 0.000000079 -0.000000159 0.000000042 10 7 -0.000000917 -0.000001983 0.000000037 11 6 0.000000725 0.000001613 -0.000000071 12 6 -0.000000228 0.000001989 -0.000000033 13 6 0.000000273 0.000001674 -0.000000023 14 6 0.000000222 0.000000800 -0.000000092 15 6 -0.000000148 0.000000262 -0.000000141 16 6 -0.000000018 -0.000000500 -0.000000000 17 6 -0.000000531 -0.000000984 0.000000163 18 6 -0.000001289 -0.000000840 0.000000166 19 6 -0.000001460 -0.000000088 0.000000297 20 6 -0.000001082 0.000000399 -0.000000021 21 6 0.000000007 0.000000558 0.000000117 22 6 0.000000422 0.000000098 -0.000000070 23 6 0.000001116 -0.000000672 -0.000000146 24 6 0.000000540 -0.000000593 -0.000000023 25 6 0.000000195 -0.000000885 0.000000006 26 6 0.000000763 -0.000001231 -0.000000048 27 6 0.000000331 -0.000001613 -0.000000069 28 6 -0.000000379 -0.000001475 -0.000000039 29 6 -0.000000786 -0.000001022 0.000000022 30 6 -0.000000639 -0.000000825 0.000000013 31 6 -0.000000785 -0.000001597 0.000000358 32 1 0.000001005 0.000001457 -0.000000120 33 1 -0.000000750 0.000002372 0.000000032 34 1 0.000000612 -0.000000638 -0.000000101 35 1 -0.000001648 -0.000001342 0.000000198 36 1 -0.000000354 0.000000865 0.000000045 37 1 0.000001621 -0.000001041 -0.000000151 38 1 0.000001247 -0.000001273 -0.000000095 39 1 0.000000701 -0.000001778 -0.000000030 40 1 -0.000001438 -0.000001009 0.000000171 41 1 -0.000000890 -0.000000534 0.000000118 42 1 -0.000000355 0.000001933 -0.000000013 43 1 0.000000716 0.000002061 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000882 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 0.000000055 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -3.96D-11 DEPred=-1.69D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.20893843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 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2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96278 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 -0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97554 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11334 0.00000 0.00000 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0.00000 -0.00002 -0.00002 1.28614 D78 -1.87235 0.00000 0.00000 -0.00001 -0.00001 -1.87236 D79 -2.66849 -0.00000 0.00000 -0.00001 -0.00001 -2.66850 D80 0.45618 0.00000 0.00000 -0.00001 -0.00001 0.45618 D81 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D82 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D83 -3.12203 0.00000 0.00000 0.00000 0.00000 -3.12203 D84 0.00944 -0.00000 0.00000 -0.00000 -0.00000 0.00943 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 0.00000 0.00000 0.18971 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19965 D88 -2.94134 0.00000 0.00000 0.00001 0.00001 -2.94133 D89 -3.13198 0.00000 0.00000 0.00000 0.00000 -3.13198 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.973661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728612 5.240400 7.314383 2 9 0 -1.080658 8.017071 3.887034 3 9 0 3.943575 9.708299 4.068766 4 8 0 3.113810 5.632458 4.849645 5 1 0 3.281614 5.418357 3.910215 6 7 0 5.204528 7.488151 0.927161 7 7 0 4.348038 6.049858 2.433585 8 7 0 4.956685 7.084294 3.061654 9 7 0 2.067642 7.504428 8.474062 10 7 0 -0.542195 9.411719 15.372990 11 6 0 4.520788 6.341013 1.156787 12 6 0 5.456283 7.929055 2.149071 13 6 0 4.961089 7.153306 4.512948 14 6 0 3.563059 6.915949 5.054264 15 6 0 2.450662 8.030451 4.956265 16 6 0 1.092892 7.559611 4.618208 17 6 0 0.153851 8.435520 4.211381 18 6 0 0.396575 9.854036 4.352638 19 6 0 1.686339 10.264959 4.332930 20 6 0 2.694053 9.394439 4.473603 21 6 0 3.120406 7.537273 6.307370 22 6 0 2.339110 6.871208 7.369661 23 6 0 1.068043 5.464928 8.880151 24 6 0 1.346602 6.719944 9.346399 25 6 0 0.942621 7.281769 10.650060 26 6 0 0.409587 6.470485 11.659731 27 6 0 0.023973 7.013125 12.874813 28 6 0 0.173790 8.386759 13.098851 29 6 0 0.711843 9.207160 12.101282 30 6 0 1.091844 8.653216 10.888927 31 6 0 -0.222080 8.953565 14.356558 32 1 0 4.140595 5.702626 0.372669 33 1 0 5.982668 8.833437 2.414479 34 1 0 0.856277 6.508204 4.715115 35 1 0 -0.442619 10.492094 4.624897 36 1 0 3.766581 8.309373 6.712124 37 1 0 0.510208 4.672855 9.357700 38 1 0 0.301887 5.402403 11.507379 39 1 0 -0.386437 6.377737 13.651167 40 1 0 0.828534 10.270486 12.276988 41 1 0 1.508879 9.282355 10.111869 42 1 0 5.361581 8.118945 4.807342 43 1 0 5.603865 6.362676 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229591 0.000000 3 F 5.949976 5.304356 0.000000 4 O 2.854368 4.920016 4.232110 0.000000 5 H 3.745910 5.077723 4.343608 0.978022 0.000000 6 N 7.611240 6.967364 4.048301 4.816698 4.108559 7 N 5.598107 5.954257 4.027604 2.744975 1.927820 8 N 5.648548 6.164482 2.987652 2.949733 2.510232 9 N 2.566247 5.587076 5.270939 4.211310 5.162762 10 N 9.354016 11.582839 12.165343 11.763927 12.726494 11 C 6.850079 6.452877 4.489032 4.014828 3.157248 12 C 6.914104 6.764604 3.023115 4.249075 3.759577 13 C 4.685739 6.135191 2.785789 2.416357 2.488769 14 C 3.358690 4.913145 2.985501 1.375151 1.905476 15 C 3.723770 3.689668 2.414874 2.490281 2.933894 16 C 3.612788 2.338419 3.611805 2.802069 3.142726 17 C 4.724118 1.343247 4.000289 4.126245 4.356245 18 C 5.641976 2.402799 3.561324 5.045007 5.309843 19 C 5.842691 3.592783 2.339822 4.874908 5.119877 20 C 5.124271 4.060745 1.350446 3.803959 4.058555 21 C 2.868238 4.872080 3.225261 2.398608 3.203458 22 C 1.742210 5.013632 4.638891 2.912927 3.868702 23 C 1.714175 6.005128 7.030242 4.523075 5.440802 24 C 2.542454 6.113819 6.597571 4.952417 5.915276 25 C 3.988949 7.097383 7.629365 6.409298 7.373513 26 C 4.704784 8.063968 8.977486 7.375119 8.331297 27 C 6.080028 9.110889 10.008682 8.709573 9.670549 28 C 6.765879 9.304186 9.874218 9.180375 10.144013 29 C 6.299477 8.491363 8.672748 8.434108 9.383620 30 C 4.982987 7.358733 7.467273 7.048847 7.997614 31 C 8.196647 10.546331 11.124791 10.608454 11.571501 32 H 7.363335 6.705886 5.453931 4.593749 3.651423 33 H 7.417274 7.261229 2.767661 4.940308 4.603878 34 H 3.020677 2.591161 4.493304 2.425177 2.778109 35 H 6.287120 2.660315 4.490246 6.026173 6.334311 36 H 3.732912 5.618034 2.995941 3.325779 4.055103 37 H 2.445764 6.606271 8.069481 5.293594 6.157235 38 H 4.432043 8.174202 9.334645 7.230854 8.160632 39 H 6.776563 9.925102 11.030143 9.501261 10.452806 40 H 7.123157 8.894617 8.797411 9.049818 9.978158 41 H 4.920530 6.859681 6.529033 6.602163 7.518882 42 H 5.269699 6.508440 2.254392 3.352145 3.524808 43 H 4.697697 6.961465 3.828037 2.595570 2.698132 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618409 6.149572 0.000000 10 N 15.665469 14.235332 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804740 15.400113 12 C 1.323194 2.200122 1.340159 7.188094 14.596303 13 C 3.609606 2.432525 1.452940 4.917900 12.382531 14 C 4.478260 2.869540 2.437422 3.778571 11.382359 15 C 4.910351 3.726486 3.280993 3.577471 10.925807 16 C 5.525802 4.200941 4.192575 3.977535 11.034906 17 C 6.098602 5.142290 5.120049 4.764449 11.225817 18 C 6.359852 5.811075 5.489327 5.029836 11.069105 19 C 5.629172 5.334719 4.735814 4.991482 11.295013 20 C 4.744857 4.252477 3.528438 4.468580 11.369708 21 C 5.769977 4.327319 3.756565 2.409137 9.955584 22 C 7.077927 5.392148 5.045397 1.301677 8.877465 23 C 9.189885 7.256633 7.183230 2.307308 7.767044 24 C 9.292863 7.566017 7.256959 1.377057 6.865349 25 C 10.617967 8.979138 8.586944 2.459719 5.389567 26 C 11.798948 10.040423 9.745757 3.737202 4.831670 27 C 13.031124 11.342163 10.983387 4.876944 3.509229 28 C 13.200979 11.689026 11.194544 5.074826 2.595166 29 C 12.165533 10.800687 10.209805 4.230156 3.509776 30 C 10.840126 9.427252 8.869313 2.846660 4.832415 31 C 14.558305 13.094838 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131398 8.554308 16.146069 33 H 2.151142 3.228109 2.128609 7.335682 14.520030 34 H 5.849460 4.196171 4.458605 4.073027 11.134470 35 H 7.388315 6.890987 6.573379 5.481207 10.802715 36 H 6.017300 4.873335 4.030272 2.576578 9.736083 37 H 10.051692 8.035449 8.076285 3.350258 7.729690 38 H 11.845980 9.956117 9.789084 4.091139 5.632942 39 H 13.942462 12.180185 11.882170 5.839038 3.491987 40 H 12.478353 11.273561 10.588476 4.862994 3.493081 41 H 10.061603 8.801472 8.150115 2.481059 5.648277 42 H 3.934257 3.308037 2.069267 4.967141 12.172048 43 H 4.155992 2.792324 2.085213 5.150354 12.513565 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054396 3.612593 1.517844 0.000000 15 C 4.644961 4.113925 2.695952 1.577702 0.000000 16 C 5.021642 5.027157 3.890901 2.589627 1.476317 17 C 5.726050 5.711866 4.984431 3.826518 2.448320 18 C 6.289986 5.844818 5.306074 4.376213 2.812311 19 C 5.789589 4.943497 4.520927 3.906183 2.442491 20 C 4.864323 3.896244 3.188053 2.689842 1.467197 21 C 5.469974 4.785527 2.599134 1.467058 1.586590 22 C 6.606106 6.171740 3.887823 2.619374 2.679696 23 C 8.505253 8.404523 6.089244 4.792492 4.887783 24 C 8.791404 8.375736 6.050997 4.834617 4.712712 25 C 10.188746 9.646706 7.336807 6.189786 5.937509 26 C 11.279653 10.865046 8.500525 7.333145 7.178854 27 C 12.569218 12.057797 9.711620 8.584612 8.344290 28 C 12.872232 12.166014 9.907440 8.852446 8.462435 29 C 11.937539 11.099089 8.936287 7.939745 7.447107 30 C 10.574427 9.795806 7.607490 6.570258 6.118064 31 C 14.267242 13.502450 11.269554 10.247528 9.816374 32 H 1.080243 3.137455 4.463137 4.870629 5.411469 33 H 3.151358 1.079550 2.875767 4.061986 4.424989 34 H 5.110606 5.455589 4.160109 2.758250 2.217532 35 H 7.341299 6.891729 6.352960 5.386894 3.813210 36 H 5.941805 4.880695 2.756758 2.175213 2.211896 37 H 9.280220 9.329031 7.030974 5.733318 5.866127 38 H 11.216723 10.978601 8.584631 7.387067 7.378412 39 H 13.423552 12.993929 10.616242 9.476019 9.294187 40 H 12.358494 11.378623 9.331406 8.420112 7.825729 41 H 9.895281 8.989971 6.913648 5.949698 5.388365 42 H 4.146628 2.666726 1.086057 2.177809 2.916069 43 H 3.904383 3.175899 1.092807 2.119536 3.567423 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412420 1.446048 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439513 2.727803 2.346116 1.339059 0.000000 21 C 2.639049 3.741719 4.075244 3.659950 2.644532 22 C 3.097976 4.146947 4.666169 4.600586 3.857440 23 C 4.748944 5.608705 6.341412 6.640768 6.123940 24 C 4.808866 5.543849 5.971827 6.149587 5.719501 25 C 6.040117 6.588618 6.824386 7.025573 6.758663 26 C 7.157943 7.707444 8.052465 8.349260 8.087567 27 C 8.343426 8.780384 8.990944 9.289869 9.131283 28 C 8.570310 8.887626 8.871232 9.091579 9.042237 29 C 7.671767 7.947158 7.781987 7.900372 7.883256 30 C 6.365367 6.746618 6.681949 6.777333 6.653787 31 C 9.925105 10.165349 10.063399 10.287611 10.313632 32 H 5.546304 6.172402 6.862364 6.520883 5.704351 33 H 5.512618 6.112471 6.000209 4.918145 3.920421 34 H 1.082050 2.112273 3.396660 3.866299 3.430175 35 H 3.310181 2.180887 1.088803 2.160856 3.326627 36 H 3.477821 4.395617 4.394325 3.716489 2.708997 37 H 5.579934 6.385079 7.204733 7.609417 7.135611 38 H 7.262225 7.902740 8.427118 8.776894 8.434028 39 H 9.229279 9.676567 9.957931 10.307106 10.139901 40 H 8.128692 8.299175 7.947033 7.990239 8.070963 41 H 5.772452 6.113018 5.893452 5.864567 5.762573 42 H 4.309331 5.251270 5.279069 4.282271 2.975563 43 H 4.676050 5.872346 6.293945 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409571 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493005 5.522038 4.950440 3.765441 2.422072 30 C 5.133328 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705394 4.229605 32 H 6.295029 7.319073 9.048444 9.453526 10.878672 33 H 5.002718 6.455981 8.792343 8.602992 9.779291 34 H 2.953055 3.062218 4.298929 4.661978 5.985769 35 H 4.925123 5.327530 6.757343 6.302619 6.966181 36 H 1.085130 2.130340 4.480325 3.914331 4.953591 37 H 4.931788 3.482805 1.080099 2.211392 2.943401 38 H 6.288228 4.840286 2.737376 2.738098 2.162765 39 H 8.220330 6.865088 5.070634 4.653124 3.404455 40 H 6.954097 6.157823 5.889758 4.632829 3.404753 41 H 4.485147 3.744679 4.035371 2.679222 2.147707 42 H 2.758857 4.154234 6.485834 6.219348 7.373291 43 H 3.083153 4.120390 6.095785 6.160552 7.452825 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399825 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453858 1.435204 2.454138 3.720359 32 H 11.912506 13.227532 13.597640 12.712139 11.339866 33 H 11.050677 12.175310 12.169568 11.034284 9.786159 34 H 6.959069 8.217563 8.618687 7.865156 6.540071 35 H 8.147914 8.965605 8.753302 7.673342 6.706276 36 H 6.255376 7.325716 7.328329 6.259431 4.971733 37 H 2.922490 4.252456 5.282279 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402103 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736374 9.784376 8.718133 7.449951 43 H 8.519371 9.748351 10.033677 9.152489 7.834403 31 32 33 34 35 31 C 0.000000 32 H 15.005022 0.000000 33 H 13.458328 4.167037 0.000000 34 H 10.005002 5.503866 6.081078 0.000000 35 H 9.854996 7.875678 6.994383 4.191259 0.000000 36 H 8.646489 6.864671 4.863685 3.962590 5.180556 37 H 6.621881 9.745302 9.770700 5.004184 7.561141 38 H 4.582916 11.781663 11.257179 6.903984 8.592311 39 H 2.675720 14.045224 13.147590 9.022992 9.919912 40 H 2.676319 13.173758 11.220485 8.446150 7.760119 41 H 4.595836 10.704785 8.914377 6.103012 5.947998 42 H 11.093304 5.195741 2.573333 4.785473 6.273266 43 H 11.398768 4.810918 3.530607 4.753728 7.327493 36 37 38 39 40 36 H 0.000000 37 H 5.552234 0.000000 38 H 6.591589 2.279640 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591342 6.321159 4.956601 4.303257 0.000000 41 H 4.195495 4.776360 4.296313 4.955367 2.475280 42 H 2.491682 7.491135 8.824431 10.690405 8.998514 43 H 3.228088 6.971496 8.519772 10.598541 9.611377 41 42 43 41 H 0.000000 42 H 6.658441 0.000000 43 H 7.237056 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200231985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858738469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000011 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2501 1722. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001078 -0.000000496 -0.000000300 2 9 -0.000000232 -0.000001736 0.000000028 3 9 -0.000001266 0.000001088 0.000000214 4 8 0.000001205 0.000000363 -0.000000595 5 1 0.000001171 0.000000845 0.000000130 6 7 0.000000391 0.000002148 -0.000000329 7 7 0.000000942 0.000001154 0.000000183 8 7 0.000000055 0.000001705 -0.000000391 9 7 -0.000000057 -0.000000036 0.000000029 10 7 -0.000000843 -0.000001866 0.000000256 11 6 0.000000378 0.000001896 0.000000388 12 6 -0.000000354 0.000001981 0.000000038 13 6 0.000000181 0.000001636 -0.000000206 14 6 0.000000489 0.000001003 -0.000000074 15 6 -0.000000306 0.000000235 0.000000205 16 6 0.000000037 -0.000000285 0.000000155 17 6 -0.000000572 -0.000000939 0.000000011 18 6 -0.000001516 -0.000001038 0.000000068 19 6 -0.000001337 0.000000032 -0.000000173 20 6 -0.000000902 0.000000513 0.000000382 21 6 0.000000120 0.000000488 -0.000000046 22 6 0.000000254 0.000000014 0.000000195 23 6 0.000001551 -0.000000734 -0.000000175 24 6 0.000000442 -0.000000397 -0.000000095 25 6 0.000000141 -0.000000710 -0.000000057 26 6 0.000000711 -0.000001259 -0.000000181 27 6 0.000000331 -0.000001333 0.000000247 28 6 -0.000000246 -0.000001518 -0.000000001 29 6 -0.000000901 -0.000000970 0.000000268 30 6 -0.000000576 -0.000001048 -0.000000034 31 6 -0.000000928 -0.000001865 -0.000000046 32 1 0.000001011 0.000001453 -0.000000084 33 1 -0.000000761 0.000002380 0.000000040 34 1 0.000000566 -0.000000566 -0.000000012 35 1 -0.000001575 -0.000001333 0.000000174 36 1 -0.000000386 0.000000922 -0.000000037 37 1 0.000001722 -0.000001041 -0.000000171 38 1 0.000001279 -0.000001243 -0.000000081 39 1 0.000000756 -0.000001736 -0.000000060 40 1 -0.000001449 -0.000001086 0.000000158 41 1 -0.000000917 -0.000000539 0.000000068 42 1 -0.000000345 0.000001899 0.000000000 43 1 0.000000659 0.000002018 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000110 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.93D-10 DEPred=-3.97D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.56687623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40269 0.59731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00001 -0.00000 0.00001 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 0.00000 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0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.008485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728626 5.240392 7.314393 2 9 0 -1.080638 8.017076 3.887003 3 9 0 3.943603 9.708300 4.068817 4 8 0 3.113804 5.632458 4.849645 5 1 0 3.281606 5.418359 3.910215 6 7 0 5.204495 7.488163 0.927159 7 7 0 4.348025 6.049858 2.433584 8 7 0 4.956674 7.084292 3.061653 9 7 0 2.067643 7.504426 8.474066 10 7 0 -0.542205 9.411721 15.372989 11 6 0 4.520761 6.341022 1.156786 12 6 0 5.456260 7.929061 2.149070 13 6 0 4.961089 7.153295 4.512946 14 6 0 3.563061 6.915945 5.054269 15 6 0 2.450667 8.030457 4.956278 16 6 0 1.092899 7.559620 4.618216 17 6 0 0.153868 8.435527 4.211360 18 6 0 0.396596 9.854042 4.352598 19 6 0 1.686361 10.264965 4.332909 20 6 0 2.694068 9.394443 4.473616 21 6 0 3.120413 7.537267 6.307377 22 6 0 2.339116 6.871203 7.369669 23 6 0 1.068056 5.464921 8.880161 24 6 0 1.346606 6.719940 9.346404 25 6 0 0.942621 7.281766 10.650064 26 6 0 0.409602 6.470480 11.659741 27 6 0 0.023985 7.013121 12.874822 28 6 0 0.173783 8.386758 13.098852 29 6 0 0.711820 9.207162 12.101277 30 6 0 1.091825 8.653217 10.888924 31 6 0 -0.222091 8.953565 14.356558 32 1 0 4.140563 5.702639 0.372668 33 1 0 5.982643 8.833444 2.414479 34 1 0 0.856277 6.508216 4.715137 35 1 0 -0.442603 10.492108 4.624828 36 1 0 3.766594 8.309363 6.712132 37 1 0 0.510225 4.672846 9.357711 38 1 0 0.301917 5.402396 11.507395 39 1 0 -0.386414 6.377732 13.651181 40 1 0 0.828498 10.270491 12.276977 41 1 0 1.508849 9.282358 10.111861 42 1 0 5.361591 8.118929 4.807345 43 1 0 5.603861 6.362657 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229621 0.000000 3 F 5.949966 5.304365 0.000000 4 O 2.854368 4.920003 4.232109 0.000000 5 H 3.745911 5.077701 4.343615 0.978021 0.000000 6 N 7.611235 6.967304 4.048318 4.816693 4.108554 7 N 5.598105 5.954222 4.027623 2.744973 1.927817 8 N 5.648545 6.164448 2.987660 2.949730 2.510228 9 N 2.566247 5.587095 5.270911 4.211311 5.162763 10 N 9.354017 11.582868 12.165309 11.763928 12.726495 11 C 6.850075 6.452822 4.489054 4.014823 3.157243 12 C 6.914098 6.764554 3.023120 4.249069 3.759571 13 C 4.685736 6.135176 2.785782 2.416355 2.488765 14 C 3.358689 4.913139 2.985494 1.375151 1.905477 15 C 3.723776 3.689667 2.414872 2.490284 2.933899 16 C 3.612802 2.338419 3.611811 2.802065 3.142722 17 C 4.724147 1.343247 4.000295 4.126236 4.356230 18 C 5.642012 2.402799 3.561325 5.045002 5.309828 19 C 5.842719 3.592787 2.339821 4.874908 5.119870 20 C 5.124278 4.060746 1.350447 3.803959 4.058554 21 C 2.868238 4.872089 3.225241 2.398608 3.203458 22 C 1.742210 5.013651 4.638871 2.912927 3.868703 23 C 1.714175 6.005164 7.030225 4.523075 5.440803 24 C 2.542454 6.113848 6.597546 4.952418 5.915276 25 C 3.988949 7.097411 7.629336 6.409299 7.373514 26 C 4.704784 8.064008 8.977459 7.375120 8.331298 27 C 6.080029 9.110928 10.008652 8.709574 9.670551 28 C 6.765879 9.304213 9.874185 9.180376 10.144013 29 C 6.299478 8.491378 8.672714 8.434109 9.383620 30 C 4.982987 7.358747 7.467241 7.048848 7.997613 31 C 8.196648 10.546359 11.124758 10.608455 11.571502 32 H 7.363332 6.705827 5.453956 4.593744 3.651419 33 H 7.417266 7.261179 2.767652 4.940301 4.603871 34 H 3.020679 2.591158 4.493312 2.425176 2.778113 35 H 6.287170 2.660312 4.490245 6.026174 6.334298 36 H 3.732910 5.618046 2.995909 3.325779 4.055102 37 H 2.445763 6.606312 8.069466 5.293594 6.157236 38 H 4.432044 8.174251 9.334620 7.230855 8.160634 39 H 6.776564 9.925148 11.030114 9.501262 10.452808 40 H 7.123157 8.894624 8.797376 9.049819 9.978158 41 H 4.920530 6.859682 6.528999 6.602163 7.518881 42 H 5.269696 6.508434 2.254377 3.352144 3.524806 43 H 4.697691 6.961451 3.828027 2.595566 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618409 6.149571 0.000000 10 N 15.665460 14.235332 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400106 12 C 1.323194 2.200122 1.340159 7.188088 14.596297 13 C 3.609606 2.432523 1.452940 4.917905 12.382539 14 C 4.478256 2.869541 2.437421 3.778570 11.382358 15 C 4.910342 3.726490 3.280991 3.577463 10.925797 16 C 5.525778 4.200933 4.192562 3.977531 11.034899 17 C 6.098550 5.142262 5.120020 4.764467 11.225838 18 C 6.359789 5.811044 5.489296 5.029870 11.069147 19 C 5.629124 5.334700 4.735791 4.991506 11.295039 20 C 4.744840 4.252476 3.528430 4.468576 11.369701 21 C 5.769971 4.327319 3.756563 2.409137 9.955585 22 C 7.077921 5.392148 5.045396 1.301677 8.877465 23 C 9.189879 7.256631 7.183227 2.307307 7.767045 24 C 9.292856 7.566017 7.256958 1.377057 6.865349 25 C 10.617959 8.979138 8.586944 2.459720 5.389567 26 C 11.798941 10.040422 9.745756 3.737201 4.831671 27 C 13.031117 11.342163 10.983387 4.876943 3.509229 28 C 13.200971 11.689026 11.194544 5.074826 2.595166 29 C 12.165525 10.800687 10.209807 4.230157 3.509776 30 C 10.840118 9.427252 8.869315 2.846661 4.832414 31 C 14.558296 13.094838 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146060 33 H 2.151142 3.228109 2.128609 7.335674 14.520022 34 H 5.849451 4.196175 4.458602 4.073007 11.134446 35 H 7.388245 6.890954 6.573349 5.481260 10.802783 36 H 6.017295 4.873335 4.030271 2.576581 9.736087 37 H 10.051686 8.035447 8.076282 3.350257 7.729691 38 H 11.845974 9.956116 9.789081 4.091137 5.632943 39 H 13.942455 12.180184 11.882168 5.839037 3.491988 40 H 12.478344 11.273562 10.588479 4.862995 3.493080 41 H 10.061594 8.801472 8.150118 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967147 12.172057 43 H 4.155994 2.792318 2.085213 5.150365 12.513582 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644957 4.113914 2.695956 1.577707 0.000000 16 C 5.021624 5.027135 3.890896 2.589625 1.476315 17 C 5.726004 5.711822 4.984420 3.826515 2.448320 18 C 6.289934 5.844766 5.306067 4.376215 2.812313 19 C 5.789552 4.943455 4.520924 3.906187 2.442495 20 C 4.864314 3.896224 3.188052 2.689843 1.467196 21 C 5.469970 4.785520 2.599136 1.467057 1.586589 22 C 6.606102 6.171734 3.887825 2.619374 2.679695 23 C 8.505248 8.404517 6.089243 4.792490 4.887784 24 C 8.791399 8.375730 6.051000 4.834616 4.712707 25 C 10.188740 9.646700 7.336812 6.189786 5.937502 26 C 11.279648 10.865039 8.500527 7.333144 7.178850 27 C 12.569212 12.057791 9.711623 8.584611 8.344285 28 C 12.872226 12.166009 9.907447 8.852446 8.462426 29 C 11.937532 11.099084 8.936298 7.939746 7.447095 30 C 10.574420 9.795802 7.607500 6.570259 6.118052 31 C 14.267235 13.502445 11.269561 10.247528 9.816365 32 H 1.080243 3.137454 4.463135 4.870628 5.411467 33 H 3.151358 1.079550 2.875767 4.061979 4.424973 34 H 5.110603 5.455580 4.160108 2.758248 2.217531 35 H 7.341240 6.891674 6.352958 5.386901 3.813213 36 H 5.941801 4.880690 2.756760 2.175212 2.211894 37 H 9.280215 9.329024 7.030972 5.733316 5.866129 38 H 11.216719 10.978594 8.584628 7.387065 7.378412 39 H 13.423547 12.993922 10.616243 9.476018 9.294184 40 H 12.358486 11.378619 9.331419 8.420114 7.825715 41 H 9.895274 8.989967 6.913661 5.949700 5.388349 42 H 4.146629 2.666727 1.086057 2.177809 2.916074 43 H 3.904379 3.175903 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741731 4.075265 3.659968 2.644532 22 C 3.097978 4.146967 4.666201 4.600611 3.857441 23 C 4.748953 5.608738 6.341456 6.640800 6.123944 24 C 4.808866 5.543874 5.971868 6.149616 5.719500 25 C 6.040114 6.588642 6.824428 7.025602 6.758660 26 C 7.157947 7.707476 8.052515 8.349294 8.087567 27 C 8.343428 8.780415 8.990994 9.289902 9.131281 28 C 8.570304 8.887648 8.871275 9.091606 9.042232 29 C 7.671755 7.947171 7.782020 7.900394 7.883247 30 C 6.365354 6.746630 6.681981 6.777355 6.653778 31 C 9.925099 10.165370 10.063441 10.287638 10.313626 32 H 5.546288 6.172355 6.862309 6.520847 5.704344 33 H 5.512593 6.112425 6.000154 4.918096 3.920394 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477821 4.395630 4.394351 3.716511 2.708996 37 H 5.579945 6.385114 7.204780 7.609450 7.135617 38 H 7.262235 7.902780 8.427173 8.776931 8.434031 39 H 9.229284 9.676603 9.957985 10.307142 10.139902 40 H 8.128675 8.299180 7.947059 7.990255 8.070951 41 H 5.772433 6.113020 5.893474 5.864581 5.762561 42 H 4.309330 5.251268 5.279071 4.282275 2.975566 43 H 4.676045 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950440 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319069 9.048439 9.453520 10.878665 33 H 5.002709 6.455973 8.792335 8.602984 9.779284 34 H 2.953047 3.062206 4.298922 4.661961 5.985749 35 H 4.925153 5.327576 6.757407 6.302682 6.966248 36 H 1.085130 2.130341 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758860 4.154237 6.485833 6.219352 7.373297 43 H 3.083157 4.120395 6.095785 6.160560 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597632 12.712129 11.339857 33 H 11.050668 12.175302 12.169561 11.034278 9.786153 34 H 6.959056 8.217548 8.618665 7.865128 6.540042 35 H 8.147990 8.965682 8.753371 7.673400 6.706331 36 H 6.255376 7.325717 7.328334 6.259439 4.971742 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736378 9.784384 8.718146 7.449964 43 H 8.519377 9.748360 10.033693 9.152510 7.834423 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.004978 5.503865 6.081064 0.000000 35 H 9.855065 7.875614 6.994326 4.191257 0.000000 36 H 8.646494 6.864668 4.863677 3.962583 5.180594 37 H 6.621881 9.745298 9.770691 5.004181 7.561208 38 H 4.582916 11.781659 11.257169 6.903979 8.592393 39 H 2.675720 14.045219 13.147581 9.022981 9.919994 40 H 2.676320 13.173747 11.220481 8.446117 7.760167 41 H 4.595836 10.704774 8.914373 6.102977 5.948040 42 H 11.093313 5.195741 2.573333 4.785473 6.273274 43 H 11.398785 4.810913 3.530615 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279644 0.000000 39 H 8.314390 4.705792 2.453752 0.000000 40 H 6.591353 6.321158 4.956601 4.303257 0.000000 41 H 4.195508 4.776358 4.296313 4.955367 2.475280 42 H 2.491685 7.491133 8.824428 10.690405 8.998531 43 H 3.228094 6.971493 8.519771 10.598546 9.611403 41 42 43 41 H 0.000000 42 H 6.658459 0.000000 43 H 7.237081 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259061 0.0643756 0.0619652 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200994935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859501401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2649 636. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000231 -0.000000138 2 9 -0.000000245 -0.000001639 0.000000062 3 9 -0.000001089 0.000001142 -0.000000073 4 8 0.000001102 0.000000716 -0.000000082 5 1 0.000001206 0.000000770 -0.000000130 6 7 0.000000098 0.000001890 0.000000129 7 7 0.000000668 0.000001416 -0.000000174 8 7 0.000000243 0.000001842 0.000000004 9 7 0.000000150 -0.000000146 -0.000000049 10 7 -0.000001013 -0.000001918 0.000000237 11 6 0.000000668 0.000001625 -0.000000163 12 6 -0.000000174 0.000002168 -0.000000126 13 6 0.000000103 0.000001674 0.000000067 14 6 0.000000193 0.000000905 -0.000000116 15 6 -0.000000090 0.000000056 0.000000160 16 6 -0.000000086 -0.000000421 -0.000000109 17 6 -0.000000446 -0.000001059 0.000000030 18 6 -0.000001186 -0.000000582 0.000000184 19 6 -0.000001819 -0.000000369 0.000000212 20 6 -0.000001071 0.000000576 0.000000131 21 6 0.000000087 0.000000598 -0.000000071 22 6 0.000000344 0.000000099 -0.000000043 23 6 0.000001191 -0.000000745 -0.000000113 24 6 0.000000465 -0.000000601 -0.000000020 25 6 0.000000203 -0.000000881 -0.000000019 26 6 0.000000589 -0.000001228 0.000000004 27 6 0.000000363 -0.000001265 0.000000028 28 6 -0.000000441 -0.000001354 0.000000228 29 6 -0.000000914 -0.000001225 0.000000301 30 6 -0.000000532 -0.000000754 0.000000112 31 6 -0.000000495 -0.000001919 -0.000000372 32 1 0.000001014 0.000001427 -0.000000097 33 1 -0.000000713 0.000002356 0.000000048 34 1 0.000000596 -0.000000627 -0.000000108 35 1 -0.000001567 -0.000001393 0.000000286 36 1 -0.000000382 0.000000891 0.000000055 37 1 0.000001629 -0.000001052 -0.000000125 38 1 0.000001218 -0.000001294 -0.000000134 39 1 0.000000704 -0.000001765 -0.000000091 40 1 -0.000001395 -0.000001066 0.000000147 41 1 -0.000000870 -0.000000539 0.000000076 42 1 -0.000000306 0.000001898 -0.000000019 43 1 0.000000700 0.000002022 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000100 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities 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= -2.55D-11 DEPred=-5.01D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.79494426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41061 0.58939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98143 0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 0.00000 -0.00000 2.53046 R32 2.79177 -0.00000 -0.00000 0.00000 -0.00000 2.79177 R33 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 0.00000 2.64575 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 -0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 -0.00000 -0.00000 -0.00000 1.86627 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0.00000 -0.00000 -0.00000 0.02182 D91 0.00900 0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 0.00000 -0.00640 D95 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.827551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728603 5.240403 7.314384 2 9 0 -1.080647 8.017045 3.886975 3 9 0 3.943578 9.708305 4.068797 4 8 0 3.113811 5.632462 4.849650 5 1 0 3.281616 5.418361 3.910221 6 7 0 5.204528 7.488157 0.927169 7 7 0 4.348040 6.049863 2.433594 8 7 0 4.956682 7.084301 3.061663 9 7 0 2.067631 7.504432 8.474064 10 7 0 -0.542159 9.411712 15.373012 11 6 0 4.520790 6.341019 1.156796 12 6 0 5.456279 7.929063 2.149080 13 6 0 4.961086 7.153312 4.512956 14 6 0 3.563055 6.915954 5.054270 15 6 0 2.450653 8.030454 4.956266 16 6 0 1.092891 7.559606 4.618196 17 6 0 0.153854 8.435506 4.211337 18 6 0 0.396570 9.854023 4.352578 19 6 0 1.686332 10.264954 4.332891 20 6 0 2.694046 9.394441 4.473600 21 6 0 3.120394 7.537278 6.307372 22 6 0 2.339098 6.871212 7.369663 23 6 0 1.068039 5.464929 8.880155 24 6 0 1.346594 6.719946 9.346402 25 6 0 0.942619 7.281769 10.650067 26 6 0 0.409567 6.470488 11.659731 27 6 0 0.023962 7.013126 12.874817 28 6 0 0.173805 8.386755 13.098865 29 6 0 0.711874 9.207153 12.101303 30 6 0 1.091867 8.653211 10.888945 31 6 0 -0.222057 8.953558 14.356576 32 1 0 4.140600 5.702630 0.372678 33 1 0 5.982660 8.833447 2.414488 34 1 0 0.856276 6.508201 4.715115 35 1 0 -0.442633 10.492082 4.624811 36 1 0 3.766565 8.309382 6.712127 37 1 0 0.510210 4.672853 9.357705 38 1 0 0.301846 5.402409 11.507370 39 1 0 -0.386463 6.377740 13.651164 40 1 0 0.828586 10.270476 12.277017 41 1 0 1.508915 9.282349 10.111892 42 1 0 5.361577 8.118951 4.807352 43 1 0 5.603861 6.362682 4.907885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229604 0.000000 3 F 5.949966 5.304362 0.000000 4 O 2.854369 4.920006 4.232108 0.000000 5 H 3.745911 5.077700 4.343611 0.978021 0.000000 6 N 7.611240 6.967324 4.048318 4.816696 4.108558 7 N 5.598105 5.954222 4.027614 2.744972 1.927817 8 N 5.648548 6.164455 2.987658 2.949731 2.510230 9 N 2.566247 5.587111 5.270921 4.211311 5.162763 10 N 9.354019 11.582923 12.165323 11.763928 12.726496 11 C 6.850077 6.452832 4.489047 4.014825 3.157245 12 C 6.914104 6.764572 3.023125 4.249072 3.759574 13 C 4.685741 6.135179 2.785783 2.416355 2.488767 14 C 3.358691 4.913140 2.985494 1.375152 1.905477 15 C 3.723770 3.689667 2.414873 2.490283 2.933895 16 C 3.612792 2.338419 3.611809 2.802066 3.142718 17 C 4.724131 1.343247 4.000293 4.126238 4.356229 18 C 5.641994 2.402800 3.561325 5.045003 5.309828 19 C 5.842705 3.592786 2.339821 4.874907 5.119868 20 C 5.124272 4.060746 1.350446 3.803959 4.058552 21 C 2.868238 4.872088 3.225246 2.398609 3.203457 22 C 1.742210 5.013652 4.638876 2.912928 3.868703 23 C 1.714175 6.005164 7.030229 4.523076 5.440803 24 C 2.542454 6.113862 6.597555 4.952419 5.915277 25 C 3.988950 7.097439 7.629348 6.409299 7.373515 26 C 4.704785 8.064013 8.977470 7.375122 8.331299 27 C 6.080029 9.110945 10.008664 8.709575 9.670552 28 C 6.765881 9.304260 9.874199 9.180376 10.144015 29 C 6.299479 8.491448 8.672729 8.434109 9.383622 30 C 4.982989 7.358811 7.467255 7.048848 7.997615 31 C 8.196649 10.546411 11.124772 10.608456 11.571503 32 H 7.363333 6.705835 5.453948 4.593746 3.651420 33 H 7.417273 7.261201 2.767666 4.940305 4.603875 34 H 3.020673 2.591158 4.493309 2.425176 2.778107 35 H 6.287146 2.660314 4.490245 6.026172 6.334297 36 H 3.732912 5.618044 2.995916 3.325779 4.055102 37 H 2.445762 6.606310 8.069470 5.293595 6.157236 38 H 4.432044 8.174230 9.334630 7.230858 8.160635 39 H 6.776564 9.925150 11.030126 9.501263 10.452808 40 H 7.123159 8.894714 8.797391 9.049818 9.978159 41 H 4.920533 6.859768 6.529014 6.602163 7.518883 42 H 5.269701 6.508436 2.254381 3.352144 3.524807 43 H 4.697699 6.961453 3.828029 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618407 6.149570 0.000000 10 N 15.665468 14.235330 13.682961 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804738 15.400111 12 C 1.323194 2.200122 1.340159 7.188092 14.596298 13 C 3.609606 2.432524 1.452940 4.917900 12.382524 14 C 4.478260 2.869539 2.437421 3.778570 11.382356 15 C 4.910350 3.726485 3.280992 3.577472 10.925813 16 C 5.525789 4.200929 4.192564 3.977547 11.034934 17 C 6.098569 5.142262 5.120026 4.764481 11.225881 18 C 6.359813 5.811046 5.489304 5.029877 11.069183 19 C 5.629143 5.334699 4.735797 4.991511 11.295064 20 C 4.744851 4.252472 3.528433 4.468584 11.369719 21 C 5.769976 4.327318 3.756565 2.409137 9.955582 22 C 7.077927 5.392146 5.045397 1.301677 8.877464 23 C 9.189885 7.256631 7.183228 2.307307 7.767047 24 C 9.292863 7.566016 7.256958 1.377057 6.865349 25 C 10.617967 8.979137 8.586942 2.459719 5.389567 26 C 11.798949 10.040423 9.745758 3.737203 4.831671 27 C 13.031125 11.342163 10.983387 4.876945 3.509229 28 C 13.200979 11.689025 11.194540 5.074826 2.595166 29 C 12.165532 10.800685 10.209800 4.230154 3.509775 30 C 10.840125 9.427250 8.869308 2.846657 4.832414 31 C 14.558304 13.094836 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554306 16.146069 33 H 2.151142 3.228109 2.128609 7.335679 14.520021 34 H 5.849457 4.196167 4.458601 4.073028 11.134486 35 H 7.388271 6.890957 6.573356 5.481261 10.802821 36 H 6.017299 4.873334 4.030272 2.576576 9.736076 37 H 10.051691 8.035447 8.076283 3.350257 7.729695 38 H 11.845983 9.956118 9.789088 4.091142 5.632942 39 H 13.942463 12.180185 11.882171 5.839039 3.491989 40 H 12.478351 11.273558 10.588468 4.862991 3.493079 41 H 10.061602 8.801469 8.150108 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967141 12.172038 43 H 4.155991 2.792322 2.085213 5.150354 12.513554 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612591 1.517843 0.000000 15 C 4.644958 4.113923 2.695955 1.577705 0.000000 16 C 5.021627 5.027146 3.890897 2.589625 1.476316 17 C 5.726013 5.711839 4.984423 3.826516 2.448320 18 C 6.289946 5.844788 5.306069 4.376214 2.812313 19 C 5.789560 4.943473 4.520924 3.906185 2.442494 20 C 4.864316 3.896237 3.188052 2.689842 1.467197 21 C 5.469972 4.785526 2.599136 1.467058 1.586588 22 C 6.606104 6.171739 3.887824 2.619374 2.679696 23 C 8.505251 8.404521 6.089243 4.792492 4.887785 24 C 8.791403 8.375734 6.050996 4.834617 4.712714 25 C 10.188745 9.646704 7.336805 6.189786 5.937513 26 C 11.279653 10.865046 8.500527 7.333147 7.178855 27 C 12.569217 12.057796 9.711620 8.584613 8.344293 28 C 12.872231 12.166010 9.907435 8.852445 8.462441 29 C 11.937538 11.099083 8.936279 7.939743 7.447116 30 C 10.574426 9.795801 7.607482 6.570256 6.118072 31 C 14.267241 13.502446 11.269548 10.247527 9.816380 32 H 1.080243 3.137454 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061984 4.424987 34 H 5.110601 5.455585 4.160108 2.758249 2.217531 35 H 7.341255 6.891697 6.352958 5.386897 3.813211 36 H 5.941802 4.880694 2.756761 2.175212 2.211893 37 H 9.280218 9.329029 7.030972 5.733317 5.866129 38 H 11.216723 10.978605 8.584638 7.387071 7.378412 39 H 13.423551 12.993929 10.616244 9.476021 9.294189 40 H 12.358493 11.378615 9.331394 8.420108 7.825740 41 H 9.895280 8.989964 6.913636 5.949694 5.388376 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741729 4.075260 3.659963 2.644531 22 C 3.097982 4.146966 4.666196 4.600606 3.857442 23 C 4.748956 5.608736 6.341448 6.640793 6.123944 24 C 4.808880 5.543886 5.971873 6.149618 5.719506 25 C 6.040136 6.588664 6.824443 7.025611 6.758670 26 C 7.157955 7.707480 8.052512 8.349292 8.087572 27 C 8.343443 8.780428 8.991000 9.289906 9.131290 28 C 8.570335 8.887684 8.871303 9.091626 9.042248 29 C 7.671798 7.947226 7.782069 7.900427 7.883270 30 C 6.365396 6.746681 6.682026 6.777385 6.653799 31 C 9.925132 10.165410 10.063474 10.287661 10.313644 32 H 5.546288 6.172362 6.862320 6.520853 5.704345 33 H 5.512608 6.112447 6.000182 4.918122 3.920413 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395627 4.394344 3.716504 2.708995 37 H 5.579947 6.385111 7.204771 7.609443 7.135616 38 H 7.262229 7.902764 8.427152 8.776919 8.434030 39 H 9.229291 9.676605 9.957981 10.307140 10.139907 40 H 8.128728 8.299252 7.947126 7.990301 8.070979 41 H 5.772488 6.113091 5.893540 5.864627 5.762590 42 H 4.309331 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872338 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270207 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727395 6.620126 5.705395 4.229605 32 H 6.295026 7.319071 9.048442 9.453525 10.878671 33 H 5.002716 6.455980 8.792341 8.602989 9.779288 34 H 2.953051 3.062216 4.298932 4.661981 5.985776 35 H 4.925143 5.327564 6.757392 6.302680 6.966257 36 H 1.085130 2.130340 4.480324 3.914329 4.953588 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288232 4.840289 2.737375 2.738099 2.162765 39 H 8.220332 6.865089 5.070634 4.653125 3.404455 40 H 6.954093 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035374 2.679222 2.147707 42 H 2.758860 4.154236 6.485833 6.219347 7.373289 43 H 3.083156 4.120393 6.095783 6.160551 7.452822 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912505 13.227531 13.597640 12.712140 11.339866 33 H 11.050676 12.175308 12.169562 11.034275 9.786151 34 H 6.959070 8.217568 8.618700 7.865175 6.540088 35 H 8.147979 8.965681 8.753398 7.673452 6.706378 36 H 6.255378 7.325715 7.328324 6.259421 4.971724 37 H 2.922489 4.252457 5.282283 5.303573 4.304216 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613648 9.736374 9.784370 8.718122 7.449942 43 H 8.519374 9.748351 10.033670 9.152476 7.834392 31 32 33 34 35 31 C 0.000000 32 H 15.005023 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.005016 5.503861 6.081074 0.000000 35 H 9.855098 7.875628 6.994355 4.191257 0.000000 36 H 8.646483 6.864668 4.863684 3.962586 5.180581 37 H 6.621886 9.745300 9.770697 5.004189 7.561192 38 H 4.582915 11.781661 11.257183 6.903977 8.592360 39 H 2.675720 14.045222 13.147590 9.022993 9.919981 40 H 2.676319 13.173760 11.220473 8.446174 7.760243 41 H 4.595836 10.704786 8.914367 6.103035 5.948114 42 H 11.093296 5.195741 2.573333 4.785474 6.273271 43 H 11.398760 4.810915 3.530608 4.753724 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591595 2.279634 0.000000 39 H 8.314393 4.705790 2.453751 0.000000 40 H 6.591329 6.321166 4.956600 4.303256 0.000000 41 H 4.195480 4.776365 4.296313 4.955366 2.475280 42 H 2.491685 7.491133 8.824439 10.690407 8.998499 43 H 3.228093 6.971492 8.519783 10.598544 9.611359 41 42 43 41 H 0.000000 42 H 6.658427 0.000000 43 H 7.237039 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259051 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9192932983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8851439674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1866 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001370 -0.000000178 -0.000000098 2 9 -0.000000206 -0.000001608 0.000000037 3 9 -0.000001203 0.000001146 0.000000111 4 8 0.000001069 0.000000846 0.000000035 5 1 0.000001269 0.000000765 -0.000000171 6 7 -0.000000096 0.000001997 0.000000194 7 7 0.000000917 0.000001454 -0.000000242 8 7 0.000000197 0.000001841 0.000000027 9 7 0.000000049 -0.000000185 -0.000000116 10 7 -0.000001000 -0.000001986 0.000000050 11 6 0.000000534 0.000001464 -0.000000157 12 6 -0.000000082 0.000002176 0.000000027 13 6 0.000000266 0.000001769 -0.000000107 14 6 0.000000066 0.000000381 -0.000000127 15 6 -0.000000164 0.000000707 -0.000000018 16 6 -0.000000030 -0.000000564 0.000000057 17 6 -0.000000573 -0.000001112 0.000000101 18 6 -0.000001149 -0.000000841 0.000000142 19 6 -0.000001455 -0.000000173 0.000000176 20 6 -0.000001160 0.000000385 -0.000000012 21 6 0.000000105 0.000000592 -0.000000035 22 6 0.000000435 0.000000101 0.000000006 23 6 0.000001200 -0.000000716 -0.000000062 24 6 0.000000455 -0.000000637 -0.000000010 25 6 0.000000217 -0.000000908 0.000000009 26 6 0.000000701 -0.000001191 -0.000000032 27 6 0.000000403 -0.000001467 -0.000000058 28 6 -0.000000469 -0.000001443 0.000000078 29 6 -0.000000877 -0.000001150 0.000000052 30 6 -0.000000599 -0.000000790 0.000000067 31 6 -0.000000574 -0.000001678 0.000000171 32 1 0.000000979 0.000001426 -0.000000155 33 1 -0.000000713 0.000002403 0.000000035 34 1 0.000000582 -0.000000626 -0.000000044 35 1 -0.000001703 -0.000001275 0.000000129 36 1 -0.000000361 0.000000866 0.000000070 37 1 0.000001596 -0.000001049 -0.000000109 38 1 0.000001285 -0.000001329 -0.000000112 39 1 0.000000743 -0.000001787 -0.000000024 40 1 -0.000001477 -0.000000995 0.000000150 41 1 -0.000000928 -0.000000527 0.000000069 42 1 -0.000000319 0.000001902 -0.000000014 43 1 0.000000700 0.000001993 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000886 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 0.000000057 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities 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= -1.46D-10 DEPred=-4.83D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.43125624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69937 0.30063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.551443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240396 7.314388 2 9 0 -1.080650 8.017073 3.887013 3 9 0 3.943586 9.708299 4.068785 4 8 0 3.113804 5.632460 4.849644 5 1 0 3.281608 5.418360 3.910214 6 7 0 5.204524 7.488152 0.927162 7 7 0 4.348030 6.049860 2.433585 8 7 0 4.956680 7.084293 3.061655 9 7 0 2.067637 7.504429 8.474062 10 7 0 -0.542191 9.411716 15.372995 11 6 0 4.520779 6.341018 1.156787 12 6 0 5.456282 7.929054 2.149074 13 6 0 4.961086 7.153302 4.512949 14 6 0 3.563056 6.915949 5.054266 15 6 0 2.450661 8.030455 4.956271 16 6 0 1.092893 7.559617 4.618210 17 6 0 0.153857 8.435524 4.211366 18 6 0 0.396583 9.854040 4.352614 19 6 0 1.686347 10.264961 4.332914 20 6 0 2.694058 9.394442 4.473606 21 6 0 3.120405 7.537272 6.307373 22 6 0 2.339108 6.871207 7.369664 23 6 0 1.068049 5.464924 8.880156 24 6 0 1.346601 6.719943 9.346401 25 6 0 0.942619 7.281768 10.650062 26 6 0 0.409595 6.470482 11.659738 27 6 0 0.023983 7.013122 12.874820 28 6 0 0.173790 8.386758 13.098854 29 6 0 0.711831 9.207160 12.101281 30 6 0 1.091832 8.653217 10.888926 31 6 0 -0.222079 8.953563 14.356562 32 1 0 4.140584 5.702633 0.372669 33 1 0 5.982669 8.833433 2.414483 34 1 0 0.856274 6.508212 4.715124 35 1 0 -0.442613 10.492102 4.624859 36 1 0 3.766584 8.309369 6.712128 37 1 0 0.510219 4.672849 9.357707 38 1 0 0.301904 5.402399 11.507388 39 1 0 -0.386419 6.377733 13.651177 40 1 0 0.828516 10.270488 12.276984 41 1 0 1.508859 9.282357 10.111864 42 1 0 5.361583 8.118938 4.807345 43 1 0 5.603860 6.362668 4.907875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229610 0.000000 3 F 5.949972 5.304359 0.000000 4 O 2.854368 4.920009 4.232108 0.000000 5 H 3.745911 5.077710 4.343609 0.978021 0.000000 6 N 7.611241 6.967344 4.048310 4.816697 4.108558 7 N 5.598105 5.954237 4.027608 2.744973 1.927818 8 N 5.648546 6.164466 2.987654 2.949732 2.510230 9 N 2.566247 5.587087 5.270929 4.211311 5.162763 10 N 9.354017 11.582864 12.165332 11.763927 12.726495 11 C 6.850079 6.452852 4.489039 4.014826 3.157246 12 C 6.914104 6.764588 3.023120 4.249073 3.759575 13 C 4.685736 6.135183 2.785785 2.416356 2.488767 14 C 3.358689 4.913142 2.985497 1.375151 1.905476 15 C 3.723774 3.689668 2.414873 2.490283 2.933897 16 C 3.612798 2.338419 3.611807 2.802067 3.142723 17 C 4.724136 1.343247 4.000291 4.126240 4.356237 18 C 5.641997 2.402800 3.561324 5.045005 5.309835 19 C 5.842707 3.592785 2.339822 4.874907 5.119871 20 C 5.124277 4.060746 1.350446 3.803959 4.058553 21 C 2.868238 4.872085 3.225253 2.398609 3.203458 22 C 1.742210 5.013643 4.638883 2.912928 3.868703 23 C 1.714175 6.005152 7.030237 4.523075 5.440803 24 C 2.542454 6.113838 6.597562 4.952418 5.915277 25 C 3.988949 7.097403 7.629355 6.409299 7.373514 26 C 4.704784 8.063996 8.977477 7.375120 8.331298 27 C 6.080028 9.110918 10.008672 8.709574 9.670551 28 C 6.765879 9.304209 9.874207 9.180376 10.144014 29 C 6.299478 8.491378 8.672737 8.434109 9.383621 30 C 4.982987 7.358746 7.467263 7.048848 7.997614 31 C 8.196648 10.546355 11.124780 10.608455 11.571502 32 H 7.363335 6.705858 5.453938 4.593747 3.651422 33 H 7.417273 7.261217 2.767665 4.940307 4.603876 34 H 3.020681 2.591159 4.493307 2.425176 2.778111 35 H 6.287148 2.660315 4.490246 6.026173 6.334304 36 H 3.732910 5.618041 2.995929 3.325779 4.055102 37 H 2.445763 6.606300 8.069477 5.293594 6.157236 38 H 4.432044 8.174234 9.334636 7.230855 8.160634 39 H 6.776564 9.925135 11.030134 9.501262 10.452807 40 H 7.123157 8.894628 8.797400 9.049819 9.978158 41 H 4.920531 6.859685 6.529022 6.602164 7.518882 42 H 5.269697 6.508437 2.254385 3.352144 3.524807 43 H 4.697691 6.961457 3.828032 2.595568 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172884 6.618408 6.149572 0.000000 10 N 15.665469 14.235331 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804739 15.400111 12 C 1.323194 2.200122 1.340159 7.188094 14.596303 13 C 3.609606 2.432524 1.452940 4.917902 12.382532 14 C 4.478261 2.869540 2.437422 3.778571 11.382358 15 C 4.910353 3.726487 3.280994 3.577467 10.925804 16 C 5.525799 4.200936 4.192570 3.977533 11.034907 17 C 6.098586 5.142274 5.120036 4.764459 11.225836 18 C 6.359830 5.811057 5.489313 5.029854 11.069135 19 C 5.629155 5.334705 4.735803 4.991496 11.295034 20 C 4.744855 4.252474 3.528434 4.468579 11.369709 21 C 5.769977 4.327318 3.756564 2.409137 9.955584 22 C 7.077928 5.392147 5.045397 1.301677 8.877465 23 C 9.189885 7.256632 7.183228 2.307307 7.767045 24 C 9.292863 7.566016 7.256959 1.377057 6.865349 25 C 10.617967 8.979138 8.586944 2.459720 5.389567 26 C 11.798948 10.040422 9.745756 3.737201 4.831670 27 C 13.031124 11.342162 10.983386 4.876943 3.509228 28 C 13.200979 11.689025 11.194543 5.074826 2.595166 29 C 12.165534 10.800686 10.209806 4.230156 3.509776 30 C 10.840127 9.427251 8.869314 2.846660 4.832414 31 C 14.558304 13.094836 12.565374 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554306 16.146066 33 H 2.151142 3.228110 2.128609 7.335682 14.520029 34 H 5.849463 4.196172 4.458605 4.073017 11.134462 35 H 7.388291 6.890969 6.573366 5.481233 10.802757 36 H 6.017300 4.873334 4.030271 2.576580 9.736084 37 H 10.051692 8.035447 8.076283 3.350258 7.729691 38 H 11.845980 9.956116 9.789081 4.091138 5.632942 39 H 13.942462 12.180184 11.882168 5.839037 3.491987 40 H 12.478353 11.273561 10.588478 4.862995 3.493080 41 H 10.061604 8.801471 8.150117 2.481060 5.648277 42 H 3.934257 3.308037 2.069267 4.967144 12.172049 43 H 4.155991 2.792323 2.085213 5.150358 12.513568 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612593 1.517844 0.000000 15 C 4.644961 4.113927 2.695954 1.577704 0.000000 16 C 5.021637 5.027154 3.890899 2.589626 1.476316 17 C 5.726030 5.711853 4.984426 3.826517 2.448321 18 C 6.289963 5.844802 5.306071 4.376214 2.812312 19 C 5.789571 4.943484 4.520924 3.906184 2.442492 20 C 4.864319 3.896241 3.188052 2.689842 1.467197 21 C 5.469973 4.785527 2.599134 1.467058 1.586588 22 C 6.606105 6.171740 3.887823 2.619374 2.679695 23 C 8.505252 8.404522 6.089241 4.792491 4.887785 24 C 8.791403 8.375736 6.050997 4.834617 4.712710 25 C 10.188745 9.646706 7.336808 6.189786 5.937507 26 C 11.279653 10.865045 8.500524 7.333145 7.178853 27 C 12.569217 12.057796 9.711619 8.584612 8.344289 28 C 12.872231 12.166014 9.907441 8.852446 8.462432 29 C 11.937538 11.099090 8.936291 7.939746 7.447103 30 C 10.574425 9.795808 7.607493 6.570259 6.118059 31 C 14.267240 13.502450 11.269555 10.247528 9.816371 32 H 1.080243 3.137455 4.463136 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061986 4.424991 34 H 5.110608 5.455591 4.160108 2.758249 2.217532 35 H 7.341273 6.891712 6.352959 5.386896 3.813211 36 H 5.941803 4.880695 2.756758 2.175212 2.211895 37 H 9.280219 9.329030 7.030971 5.733317 5.866130 38 H 11.216722 10.978600 8.584627 7.387066 7.378413 39 H 13.423551 12.993927 10.616240 9.476018 9.294187 40 H 12.358492 11.378625 9.331411 8.420113 7.825723 41 H 9.895279 8.989973 6.913654 5.949699 5.388357 42 H 4.146628 2.666727 1.086057 2.177809 2.916071 43 H 3.904381 3.175898 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339059 0.000000 21 C 2.639048 3.741725 4.075255 3.659959 2.644533 22 C 3.097977 4.146957 4.666186 4.600600 3.857442 23 C 4.748952 5.608726 6.341438 6.640787 6.123945 24 C 4.808868 5.543865 5.971851 6.149604 5.719503 25 C 6.040118 6.588635 6.824412 7.025591 6.758664 26 C 7.157948 7.707466 8.052496 8.349282 8.087570 27 C 8.343431 8.780406 8.990976 9.289891 9.131286 28 C 8.570311 8.887644 8.871261 9.091599 9.042238 29 C 7.671764 7.947170 7.782010 7.900389 7.883256 30 C 6.365363 6.746628 6.681970 6.777349 6.653786 31 C 9.925106 10.165367 10.063427 10.287631 10.313634 32 H 5.546298 6.172380 6.862338 6.520864 5.704347 33 H 5.512616 6.112461 6.000196 4.918134 3.920419 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326626 36 H 3.477822 4.395625 4.394340 3.716501 2.708998 37 H 5.579944 6.385103 7.204763 7.609438 7.135617 38 H 7.262233 7.902766 8.427151 8.776917 8.434032 39 H 9.229286 9.676592 9.957966 10.307130 10.139906 40 H 8.128686 8.299184 7.947052 7.990253 8.070961 41 H 5.772444 6.113022 5.893467 5.864578 5.762570 42 H 4.309330 5.251269 5.279070 4.282273 2.975564 43 H 4.676047 5.872341 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493006 5.522038 4.950441 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295028 7.319072 9.048443 9.453525 10.878670 33 H 5.002718 6.455981 8.792342 8.602992 9.779292 34 H 2.953051 3.062212 4.298929 4.661971 5.985761 35 H 4.925137 5.327552 6.757379 6.302653 6.966218 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931788 3.482805 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954098 6.157824 5.889758 4.632829 3.404753 41 H 4.485149 3.744679 4.035370 2.679222 2.147707 42 H 2.758858 4.154235 6.485832 6.219349 7.373292 43 H 3.083154 4.120391 6.095781 6.160553 7.452827 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912506 13.227531 13.597638 12.712136 11.339863 33 H 11.050675 12.175309 12.169568 11.034286 9.786161 34 H 6.959066 8.217560 8.618680 7.865145 6.540058 35 H 8.147957 8.965650 8.753343 7.673376 6.706307 36 H 6.255375 7.325715 7.328330 6.259434 4.971737 37 H 2.922491 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784377 8.718137 7.449956 43 H 8.519370 9.748351 10.033680 9.152496 7.834410 31 32 33 34 35 31 C 0.000000 32 H 15.005020 0.000000 33 H 13.458328 4.167037 0.000000 34 H 10.004994 5.503868 6.081080 0.000000 35 H 9.855038 7.875648 6.994369 4.191258 0.000000 36 H 8.646490 6.864669 4.863685 3.962587 5.180575 37 H 6.621882 9.745302 9.770698 5.004187 7.561180 38 H 4.582915 11.781663 11.257177 6.903985 8.592357 39 H 2.675719 14.045224 13.147588 9.022991 9.919960 40 H 2.676319 13.173755 11.220488 8.446136 7.760148 41 H 4.595836 10.704781 8.914381 6.102996 5.948021 42 H 11.093305 5.195741 2.573333 4.785473 6.273269 43 H 11.398771 4.810917 3.530607 4.753726 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591586 2.279642 0.000000 39 H 8.314389 4.705792 2.453752 0.000000 40 H 6.591347 6.321159 4.956601 4.303256 0.000000 41 H 4.195502 4.776359 4.296313 4.955367 2.475280 42 H 2.491683 7.491132 8.824427 10.690402 8.998520 43 H 3.228089 6.971490 8.519767 10.598538 9.611386 41 42 43 41 H 0.000000 42 H 6.658450 0.000000 43 H 7.237066 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197351568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855858149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000010 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001194 -0.000000294 -0.000000197 2 9 -0.000000379 -0.000001721 -0.000000003 3 9 -0.000001038 0.000001226 0.000000146 4 8 0.000001121 0.000000632 -0.000000215 5 1 0.000001188 0.000000751 -0.000000123 6 7 0.000000155 0.000002035 -0.000000160 7 7 0.000000825 0.000001343 -0.000000008 8 7 0.000000270 0.000001779 -0.000000121 9 7 0.000000062 -0.000000145 -0.000000054 10 7 -0.000000818 -0.000001983 0.000000047 11 6 0.000000601 0.000001722 0.000000034 12 6 -0.000000362 0.000002043 -0.000000035 13 6 0.000000153 0.000001653 -0.000000006 14 6 0.000000369 0.000001021 0.000000006 15 6 -0.000000349 0.000000102 0.000000041 16 6 0.000000045 -0.000000392 0.000000114 17 6 -0.000000262 -0.000000848 0.000000076 18 6 -0.000001425 -0.000001000 0.000000094 19 6 -0.000001667 0.000000126 -0.000000006 20 6 -0.000001028 0.000000165 0.000000290 21 6 0.000000041 0.000000479 -0.000000034 22 6 0.000000436 0.000000124 0.000000044 23 6 0.000001311 -0.000000780 -0.000000125 24 6 0.000000485 -0.000000469 -0.000000050 25 6 0.000000165 -0.000000833 0.000000017 26 6 0.000000645 -0.000001240 -0.000000117 27 6 0.000000304 -0.000001615 -0.000000023 28 6 -0.000000287 -0.000001499 -0.000000102 29 6 -0.000000743 -0.000000977 0.000000068 30 6 -0.000000520 -0.000000898 0.000000021 31 6 -0.000000954 -0.000001581 0.000000446 32 1 0.000001018 0.000001459 -0.000000099 33 1 -0.000000774 0.000002357 0.000000034 34 1 0.000000587 -0.000000536 -0.000000030 35 1 -0.000001560 -0.000001352 0.000000130 36 1 -0.000000431 0.000000904 -0.000000015 37 1 0.000001652 -0.000001060 -0.000000141 38 1 0.000001189 -0.000001244 -0.000000116 39 1 0.000000666 -0.000001763 -0.000000041 40 1 -0.000001383 -0.000001036 0.000000195 41 1 -0.000000866 -0.000000543 0.000000117 42 1 -0.000000329 0.000001879 -0.000000004 43 1 0.000000692 0.000002014 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000094 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.46D-10 DEPred=-1.55D-11 R=-9.44D+00 Trust test=-9.44D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.34091209D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31333 0.68667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.921153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728611 5.240399 7.314391 2 9 0 -1.080631 8.017048 3.886952 3 9 0 3.943599 9.708306 4.068835 4 8 0 3.113807 5.632461 4.849652 5 1 0 3.281615 5.418360 3.910223 6 7 0 5.204497 7.488170 0.927169 7 7 0 4.348034 6.049860 2.433594 8 7 0 4.956675 7.084300 3.061662 9 7 0 2.067633 7.504430 8.474068 10 7 0 -0.542167 9.411712 15.373012 11 6 0 4.520770 6.341025 1.156795 12 6 0 5.456257 7.929071 2.149080 13 6 0 4.961087 7.153304 4.512956 14 6 0 3.563057 6.915950 5.054274 15 6 0 2.450658 8.030457 4.956275 16 6 0 1.092897 7.559611 4.618201 17 6 0 0.153867 8.435509 4.211322 18 6 0 0.396585 9.854027 4.352549 19 6 0 1.686348 10.264959 4.332876 20 6 0 2.694058 9.394442 4.473609 21 6 0 3.120400 7.537274 6.307378 22 6 0 2.339103 6.871208 7.369669 23 6 0 1.068045 5.464926 8.880160 24 6 0 1.346597 6.719943 9.346406 25 6 0 0.942619 7.281767 10.650069 26 6 0 0.409577 6.470485 11.659737 27 6 0 0.023969 7.013123 12.874822 28 6 0 0.173800 8.386754 13.098865 29 6 0 0.711859 9.207154 12.101300 30 6 0 1.091855 8.653212 10.888942 31 6 0 -0.222063 8.953558 14.356576 32 1 0 4.140577 5.702638 0.372678 33 1 0 5.982633 8.833457 2.414488 34 1 0 0.856278 6.508208 4.715130 35 1 0 -0.442621 10.492091 4.624759 36 1 0 3.766576 8.309374 6.712133 37 1 0 0.510216 4.672849 9.357711 38 1 0 0.301866 5.402404 11.507381 39 1 0 -0.386447 6.377736 13.651174 40 1 0 0.828562 10.270479 12.277010 41 1 0 1.508895 9.282350 10.111887 42 1 0 5.361586 8.118938 4.807355 43 1 0 5.603859 6.362667 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949958 5.304369 0.000000 4 O 2.854369 4.919996 4.232108 0.000000 5 H 3.745911 5.077688 4.343619 0.978021 0.000000 6 N 7.611233 6.967272 4.048326 4.816691 4.108552 7 N 5.598105 5.954199 4.027631 2.744972 1.927816 8 N 5.648546 6.164430 2.987663 2.949729 2.510227 9 N 2.566247 5.587126 5.270901 4.211311 5.162763 10 N 9.354018 11.582944 12.165298 11.763927 12.726496 11 C 6.850074 6.452790 4.489063 4.014822 3.157242 12 C 6.914097 6.764529 3.023123 4.249067 3.759569 13 C 4.685739 6.135169 2.785778 2.416354 2.488764 14 C 3.358689 4.913136 2.985491 1.375151 1.905477 15 C 3.723773 3.689666 2.414871 2.490285 2.933900 16 C 3.612799 2.338418 3.611813 2.802062 3.142718 17 C 4.724149 1.343247 4.000298 4.126231 4.356220 18 C 5.642017 2.402799 3.561325 5.045000 5.309820 19 C 5.842723 3.592788 2.339821 4.874908 5.119867 20 C 5.124276 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225231 2.398608 3.203458 22 C 1.742210 5.013666 4.638861 2.912928 3.868703 23 C 1.714175 6.005187 7.030216 4.523076 5.440803 24 C 2.542454 6.113883 6.597537 4.952419 5.915277 25 C 3.988950 7.097460 7.629326 6.409299 7.373515 26 C 4.704785 8.064042 8.977449 7.375121 8.331299 27 C 6.080029 9.110973 10.008642 8.709575 9.670552 28 C 6.765881 9.304280 9.874175 9.180376 10.144015 29 C 6.299479 8.491460 8.672704 8.434108 9.383622 30 C 4.982988 7.358823 7.467230 7.048848 7.997615 31 C 8.196649 10.546432 11.124747 10.608455 11.571503 32 H 7.363330 6.705791 5.453967 4.593743 3.651418 33 H 7.417265 7.261156 2.767650 4.940299 4.603869 34 H 3.020672 2.591157 4.493315 2.425174 2.778112 35 H 6.287181 2.660311 4.490245 6.026173 6.334291 36 H 3.732911 5.618053 2.995892 3.325779 4.055102 37 H 2.445763 6.606335 8.069458 5.293594 6.157237 38 H 4.432044 8.174265 9.334612 7.230857 8.160635 39 H 6.776564 9.925183 11.030104 9.501263 10.452808 40 H 7.123158 8.894720 8.797365 9.049818 9.978159 41 H 4.920532 6.859771 6.528989 6.602162 7.518883 42 H 5.269699 6.508432 2.254371 3.352143 3.524805 43 H 4.697696 6.961443 3.828023 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618408 6.149569 0.000000 10 N 15.665457 14.235331 13.682961 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400105 12 C 1.323194 2.200122 1.340159 7.188085 14.596290 13 C 3.609606 2.432523 1.452939 4.917903 12.382529 14 C 4.478255 2.869541 2.437420 3.778570 11.382356 15 C 4.910337 3.726490 3.280990 3.577468 10.925807 16 C 5.525765 4.200925 4.192554 3.977545 11.034929 17 C 6.098523 5.142244 5.120004 4.764495 11.225897 18 C 6.359759 5.811026 5.489280 5.029903 11.069214 19 C 5.629101 5.334689 4.735780 4.991529 11.295083 20 C 4.744831 4.252473 3.528426 4.468582 11.369715 21 C 5.769968 4.327319 3.756562 2.409137 9.955583 22 C 7.077919 5.392147 5.045395 1.301677 8.877464 23 C 9.189877 7.256631 7.183226 2.307307 7.767047 24 C 9.292854 7.566017 7.256957 1.377057 6.865349 25 C 10.617957 8.979138 8.586941 2.459719 5.389567 26 C 11.798940 10.040423 9.745756 3.737203 4.831671 27 C 13.031116 11.342163 10.983386 4.876944 3.509229 28 C 13.200969 11.689026 11.194540 5.074825 2.595166 29 C 12.165522 10.800686 10.209800 4.230154 3.509775 30 C 10.840115 9.427251 8.869308 2.846658 4.832414 31 C 14.558293 13.094837 12.565370 6.476618 1.159962 32 H 2.151165 2.100233 3.131396 8.554301 16.146063 33 H 2.151143 3.228109 2.128609 7.335669 14.520011 34 H 5.849444 4.196171 4.458598 4.073015 11.134470 35 H 7.388211 6.890936 6.573333 5.481303 10.802873 36 H 6.017292 4.873334 4.030270 2.576578 9.736079 37 H 10.051684 8.035447 8.076281 3.350257 7.729695 38 H 11.845974 9.956118 9.789085 4.091141 5.632943 39 H 13.942454 12.180185 11.882169 5.839039 3.491989 40 H 12.478339 11.273560 10.588470 4.862992 3.493079 41 H 10.061591 8.801470 8.150109 2.481056 5.648276 42 H 3.934258 3.308037 2.069268 4.967145 12.172044 43 H 4.155994 2.792315 2.085212 5.150362 12.513567 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612585 1.517843 0.000000 15 C 4.644953 4.113910 2.695957 1.577708 0.000000 16 C 5.021612 5.027123 3.890894 2.589624 1.476314 17 C 5.725978 5.711800 4.984415 3.826513 2.448319 18 C 6.289906 5.844742 5.306063 4.376215 2.812313 19 C 5.789533 4.943435 4.520922 3.906189 2.442497 20 C 4.864308 3.896216 3.188051 2.689843 1.467196 21 C 5.469968 4.785517 2.599137 1.467057 1.586588 22 C 6.606100 6.171732 3.887825 2.619373 2.679696 23 C 8.505247 8.404515 6.089243 4.792490 4.887785 24 C 8.791398 8.375727 6.050998 4.834616 4.712711 25 C 10.188739 9.646697 7.336808 6.189785 5.937509 26 C 11.279648 10.865039 8.500528 7.333145 7.178853 27 C 12.569212 12.057789 9.711622 8.584612 8.344290 28 C 12.872225 12.166003 9.907440 8.852444 8.462435 29 C 11.937532 11.099076 8.936286 7.939743 7.447108 30 C 10.574419 9.795794 7.607489 6.570256 6.118064 31 C 14.267235 13.502439 11.269553 10.247526 9.816374 32 H 1.080243 3.137454 4.463134 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061976 4.424968 34 H 5.110596 5.455573 4.160106 2.758248 2.217531 35 H 7.341210 6.891649 6.352957 5.386903 3.813215 36 H 5.941799 4.880687 2.756761 2.175211 2.211893 37 H 9.280214 9.329023 7.030971 5.733316 5.866130 38 H 11.216719 10.978597 8.584636 7.387068 7.378411 39 H 13.423547 12.993921 10.616245 9.476019 9.294187 40 H 12.358486 11.378608 9.331403 8.420109 7.825730 41 H 9.895274 8.989957 6.913645 5.949695 5.388365 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175905 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339060 0.000000 21 C 2.639050 3.741737 4.075275 3.659976 2.644532 22 C 3.097984 4.146981 4.666218 4.600624 3.857443 23 C 4.748960 5.608756 6.341477 6.640814 6.123946 24 C 4.808881 5.543903 5.971902 6.149638 5.719506 25 C 6.040134 6.588681 6.824473 7.025631 6.758668 26 C 7.157958 7.707503 8.052548 8.349315 8.087572 27 C 8.343444 8.780450 8.991035 9.289929 9.131289 28 C 8.570331 8.887700 8.871334 9.091645 9.042244 29 C 7.671790 7.947235 7.782094 7.900442 7.883264 30 C 6.365388 6.746690 6.682050 6.777400 6.653794 31 C 9.925128 10.165426 10.063504 10.287680 10.313640 32 H 5.546275 6.172327 6.862280 6.520827 5.704338 33 H 5.512581 6.112404 6.000131 4.918076 3.920384 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395637 4.394363 3.716520 2.708995 37 H 5.579952 6.385132 7.204801 7.609464 7.135619 38 H 7.262236 7.902791 8.427190 8.776944 8.434032 39 H 9.229295 9.676630 9.958019 10.307164 10.139907 40 H 8.128717 8.299256 7.947145 7.990312 8.070971 41 H 5.772475 6.113093 5.893557 5.864637 5.762582 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872331 6.293940 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493004 5.522038 4.950443 3.765442 2.422073 30 C 5.133327 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295023 7.319068 9.048438 9.453520 10.878666 33 H 5.002705 6.455970 8.792332 8.602980 9.779278 34 H 2.953046 3.062208 4.298926 4.661970 5.985763 35 H 4.925167 5.327599 6.757436 6.302726 6.966307 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288230 4.840287 2.737376 2.738099 2.162765 39 H 8.220331 6.865088 5.070635 4.653125 3.404455 40 H 6.954095 6.157822 5.889761 4.632829 3.404753 41 H 4.485145 3.744678 4.035372 2.679222 2.147706 42 H 2.758861 4.154237 6.485833 6.219350 7.373292 43 H 3.083160 4.120396 6.095785 6.160558 7.452830 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597634 12.712133 11.339859 33 H 11.050666 12.175298 12.169552 11.034266 9.786142 34 H 6.959062 8.217558 8.618685 7.865156 6.540069 35 H 8.148036 8.965739 8.753451 7.673497 6.706421 36 H 6.255378 7.325716 7.328327 6.259427 4.971730 37 H 2.922490 4.252457 5.282283 5.303571 4.304215 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613648 9.736376 9.784375 8.718131 7.449950 43 H 8.519379 9.748358 10.033681 9.152492 7.834406 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458311 4.167036 0.000000 34 H 10.005001 5.503858 6.081057 0.000000 35 H 9.855151 7.875580 6.994302 4.191256 0.000000 36 H 8.646486 6.864666 4.863673 3.962582 5.180610 37 H 6.621885 9.745297 9.770688 5.004184 7.561237 38 H 4.582915 11.781658 11.257173 6.903973 8.592419 39 H 2.675719 14.045218 13.147579 9.022985 9.920042 40 H 2.676319 13.173752 11.220464 8.446152 7.760282 41 H 4.595836 10.704778 8.914358 6.103012 5.948148 42 H 11.093302 5.195741 2.573334 4.785474 6.273278 43 H 11.398772 4.810911 3.530618 4.753721 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591593 2.279637 0.000000 39 H 8.314392 4.705791 2.453751 0.000000 40 H 6.591337 6.321164 4.956600 4.303256 0.000000 41 H 4.195490 4.776363 4.296313 4.955367 2.475280 42 H 2.491686 7.491132 8.824436 10.690407 8.998510 43 H 3.228098 6.971493 8.519782 10.598548 9.611377 41 42 43 41 H 0.000000 42 H 6.658439 0.000000 43 H 7.237057 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195673858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854180469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001410 -0.000000228 -0.000000056 2 9 -0.000000227 -0.000001611 0.000000063 3 9 -0.000001209 0.000001117 -0.000000000 4 8 0.000001066 0.000000819 0.000000082 5 1 0.000001205 0.000000785 -0.000000205 6 7 -0.000000153 0.000001952 0.000000133 7 7 0.000000733 0.000001601 -0.000000275 8 7 0.000000308 0.000001812 0.000000064 9 7 0.000000092 -0.000000181 0.000000014 10 7 -0.000000999 -0.000002000 0.000000031 11 6 0.000000731 0.000001433 -0.000000268 12 6 -0.000000112 0.000002136 -0.000000002 13 6 0.000000209 0.000001747 0.000000053 14 6 0.000000132 0.000000540 -0.000000113 15 6 0.000000004 0.000000438 0.000000065 16 6 -0.000000121 -0.000000578 -0.000000040 17 6 -0.000000568 -0.000001040 0.000000041 18 6 -0.000001078 -0.000000623 0.000000108 19 6 -0.000001723 -0.000000405 0.000000251 20 6 -0.000001039 0.000000574 0.000000044 21 6 0.000000076 0.000000625 -0.000000030 22 6 0.000000362 0.000000118 -0.000000148 23 6 0.000001129 -0.000000662 -0.000000076 24 6 0.000000472 -0.000000660 0.000000001 25 6 0.000000227 -0.000000922 0.000000003 26 6 0.000000691 -0.000001186 -0.000000029 27 6 0.000000409 -0.000001547 -0.000000085 28 6 -0.000000446 -0.000001447 0.000000023 29 6 -0.000000862 -0.000001116 0.000000025 30 6 -0.000000585 -0.000000778 0.000000083 31 6 -0.000000598 -0.000001630 0.000000242 32 1 0.000000994 0.000001437 -0.000000141 33 1 -0.000000702 0.000002364 0.000000037 34 1 0.000000589 -0.000000676 -0.000000075 35 1 -0.000001653 -0.000001346 0.000000206 36 1 -0.000000376 0.000000894 0.000000076 37 1 0.000001617 -0.000001050 -0.000000123 38 1 0.000001269 -0.000001307 -0.000000101 39 1 0.000000730 -0.000001788 -0.000000019 40 1 -0.000001471 -0.000000996 0.000000155 41 1 -0.000000930 -0.000000525 0.000000092 42 1 -0.000000309 0.000001891 -0.000000006 43 1 0.000000707 0.000002020 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000885 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 0.000000059 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities 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= -1.54D-10 DEPred=-5.92D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.07524552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71976 0.28024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 -0.00000 0.00900 D92 -3.12039 0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.166025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728600 5.240404 7.314384 2 9 0 -1.080647 8.017044 3.886967 3 9 0 3.943577 9.708304 4.068792 4 8 0 3.113808 5.632462 4.849651 5 1 0 3.281615 5.418360 3.910222 6 7 0 5.204533 7.488158 0.927172 7 7 0 4.348040 6.049864 2.433595 8 7 0 4.956683 7.084301 3.061665 9 7 0 2.067628 7.504433 8.474064 10 7 0 -0.542153 9.411709 15.373017 11 6 0 4.520792 6.341020 1.156796 12 6 0 5.456284 7.929062 2.149084 13 6 0 4.961084 7.153312 4.512958 14 6 0 3.563053 6.915954 5.054270 15 6 0 2.450652 8.030455 4.956265 16 6 0 1.092889 7.559606 4.618193 17 6 0 0.153853 8.435505 4.211332 18 6 0 0.396569 9.854023 4.352572 19 6 0 1.686331 10.264953 4.332886 20 6 0 2.694045 9.394441 4.473597 21 6 0 3.120391 7.537279 6.307372 22 6 0 2.339094 6.871213 7.369663 23 6 0 1.068035 5.464931 8.880155 24 6 0 1.346592 6.719947 9.346402 25 6 0 0.942618 7.281769 10.650067 26 6 0 0.409569 6.470487 11.659732 27 6 0 0.023966 7.013124 12.874819 28 6 0 0.173808 8.386754 13.098867 29 6 0 0.711874 9.207153 12.101305 30 6 0 1.091865 8.653212 10.888945 31 6 0 -0.222050 8.953557 14.356580 32 1 0 4.140603 5.702633 0.372678 33 1 0 5.982666 8.833445 2.414493 34 1 0 0.856275 6.508201 4.715112 35 1 0 -0.442635 10.492082 4.624802 36 1 0 3.766563 8.309382 6.712127 37 1 0 0.510206 4.672854 9.357705 38 1 0 0.301849 5.402408 11.507372 39 1 0 -0.386456 6.377738 13.651168 40 1 0 0.828585 10.270476 12.277019 41 1 0 1.508910 9.282350 10.111892 42 1 0 5.361576 8.118950 4.807355 43 1 0 5.603859 6.362681 4.907888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229607 0.000000 3 F 5.949968 5.304361 0.000000 4 O 2.854369 4.920004 4.232108 0.000000 5 H 3.745911 5.077700 4.343610 0.978021 0.000000 6 N 7.611241 6.967323 4.048313 4.816698 4.108559 7 N 5.598106 5.954220 4.027610 2.744973 1.927819 8 N 5.648548 6.164454 2.987655 2.949732 2.510231 9 N 2.566247 5.587115 5.270924 4.211311 5.162763 10 N 9.354018 11.582935 12.165329 11.763927 12.726496 11 C 6.850079 6.452830 4.489042 4.014827 3.157247 12 C 6.914104 6.764573 3.023122 4.249074 3.759576 13 C 4.685739 6.135178 2.785784 2.416355 2.488767 14 C 3.358690 4.913140 2.985495 1.375151 1.905476 15 C 3.723770 3.689668 2.414873 2.490283 2.933896 16 C 3.612793 2.338419 3.611809 2.802065 3.142718 17 C 4.724133 1.343247 4.000292 4.126237 4.356228 18 C 5.641996 2.402799 3.561324 5.045003 5.309828 19 C 5.842706 3.592785 2.339821 4.874906 5.119867 20 C 5.124273 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872089 3.225247 2.398608 3.203458 22 C 1.742210 5.013654 4.638878 2.912927 3.868703 23 C 1.714175 6.005168 7.030232 4.523076 5.440803 24 C 2.542454 6.113868 6.597558 4.952419 5.915277 25 C 3.988950 7.097447 7.629351 6.409299 7.373515 26 C 4.704784 8.064022 8.977474 7.375121 8.331299 27 C 6.080029 9.110955 10.008668 8.709574 9.670551 28 C 6.765880 9.304270 9.874204 9.180376 10.144015 29 C 6.299479 8.491456 8.672734 8.434108 9.383622 30 C 4.982988 7.358818 7.467259 7.048848 7.997615 31 C 8.196649 10.546423 11.124777 10.608455 11.571503 32 H 7.363335 6.705832 5.453942 4.593748 3.651422 33 H 7.417274 7.261204 2.767665 4.940307 4.603877 34 H 3.020674 2.591159 4.493308 2.425175 2.778106 35 H 6.287148 2.660314 4.490246 6.026172 6.334297 36 H 3.732912 5.618046 2.995920 3.325779 4.055102 37 H 2.445763 6.606314 8.069472 5.293594 6.157237 38 H 4.432043 8.174239 9.334633 7.230857 8.160634 39 H 6.776564 9.925162 11.030130 9.501262 10.452808 40 H 7.123159 8.894722 8.797397 9.049818 9.978160 41 H 4.920532 6.859773 6.529019 6.602163 7.518884 42 H 5.269699 6.508435 2.254383 3.352144 3.524807 43 H 4.697697 6.961452 3.828030 2.595566 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618407 6.149570 0.000000 10 N 15.665468 14.235330 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804739 15.400112 12 C 1.323194 2.200122 1.340159 7.188092 14.596297 13 C 3.609606 2.432524 1.452940 4.917899 12.382522 14 C 4.478260 2.869539 2.437421 3.778570 11.382356 15 C 4.910350 3.726484 3.280992 3.577473 10.925816 16 C 5.525790 4.200928 4.192565 3.977549 11.034939 17 C 6.098568 5.142259 5.120026 4.764484 11.225890 18 C 6.359811 5.811043 5.489303 5.029881 11.069193 19 C 5.629141 5.334696 4.735796 4.991514 11.295072 20 C 4.744849 4.252470 3.528431 4.468586 11.369724 21 C 5.769975 4.327317 3.756564 2.409137 9.955583 22 C 7.077927 5.392147 5.045396 1.301677 8.877464 23 C 9.189885 7.256632 7.183228 2.307307 7.767047 24 C 9.292863 7.566017 7.256958 1.377057 6.865349 25 C 10.617966 8.979138 8.586942 2.459719 5.389567 26 C 11.798948 10.040423 9.745757 3.737203 4.831670 27 C 13.031124 11.342163 10.983386 4.876944 3.509229 28 C 13.200978 11.689025 11.194539 5.074825 2.595166 29 C 12.165532 10.800685 10.209799 4.230154 3.509776 30 C 10.840125 9.427250 8.869308 2.846657 4.832415 31 C 14.558303 13.094836 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554307 16.146071 33 H 2.151142 3.228109 2.128609 7.335679 14.520020 34 H 5.849457 4.196167 4.458601 4.073029 11.134491 35 H 7.388270 6.890954 6.573356 5.481266 10.802834 36 H 6.017298 4.873333 4.030271 2.576576 9.736076 37 H 10.051692 8.035448 8.076283 3.350257 7.729695 38 H 11.845982 9.956118 9.789086 4.091142 5.632942 39 H 13.942462 12.180185 11.882169 5.839039 3.491988 40 H 12.478350 11.273558 10.588468 4.862991 3.493080 41 H 10.061602 8.801469 8.150108 2.481055 5.648277 42 H 3.934257 3.308037 2.069268 4.967140 12.172035 43 H 4.155991 2.792323 2.085213 5.150353 12.513551 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054395 3.612592 1.517843 0.000000 15 C 4.644958 4.113924 2.695955 1.577705 0.000000 16 C 5.021627 5.027147 3.890897 2.589625 1.476316 17 C 5.726012 5.711840 4.984422 3.826515 2.448321 18 C 6.289944 5.844788 5.306069 4.376214 2.812313 19 C 5.789557 4.943473 4.520924 3.906184 2.442493 20 C 4.864314 3.896236 3.188052 2.689842 1.467197 21 C 5.469972 4.785525 2.599135 1.467058 1.586588 22 C 6.606105 6.171739 3.887823 2.619374 2.679697 23 C 8.505253 8.404522 6.089242 4.792491 4.887786 24 C 8.791404 8.375734 6.050995 4.834616 4.712715 25 C 10.188745 9.646704 7.336803 6.189786 5.937515 26 C 11.279653 10.865045 8.500524 7.333146 7.178857 27 C 12.569217 12.057795 9.711617 8.584612 8.344295 28 C 12.872232 12.166010 9.907433 8.852445 8.462443 29 C 11.937539 11.099083 8.936277 7.939742 7.447117 30 C 10.574426 9.795801 7.607481 6.570256 6.118073 31 C 14.267242 13.502445 11.269545 10.247526 9.816383 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061985 4.424989 34 H 5.110602 5.455587 4.160107 2.758248 2.217532 35 H 7.341252 6.891697 6.352958 5.386898 3.813212 36 H 5.941802 4.880693 2.756759 2.175212 2.211894 37 H 9.280220 9.329030 7.030971 5.733317 5.866130 38 H 11.216723 10.978603 8.584635 7.387069 7.378413 39 H 13.423552 12.993928 10.616241 9.476019 9.294191 40 H 12.358493 11.378615 9.331393 8.420108 7.825741 41 H 9.895281 8.989964 6.913636 5.949695 5.388377 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639050 3.741729 4.075261 3.659963 2.644532 22 C 3.097983 4.146968 4.666197 4.600607 3.857443 23 C 4.748958 5.608738 6.341451 6.640795 6.123946 24 C 4.808882 5.543889 5.971877 6.149621 5.719509 25 C 6.040139 6.588670 6.824449 7.025615 6.758673 26 C 7.157959 7.707487 8.052520 8.349297 8.087575 27 C 8.343447 8.780435 8.991009 9.289912 9.131294 28 C 8.570339 8.887691 8.871312 9.091632 9.042252 29 C 7.671802 7.947232 7.782077 7.900432 7.883274 30 C 6.365399 6.746686 6.682032 6.777389 6.653803 31 C 9.925137 10.165419 10.063484 10.287668 10.313649 32 H 5.546288 6.172360 6.862316 6.520849 5.704341 33 H 5.512611 6.112450 6.000185 4.918125 3.920415 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395629 4.394346 3.716506 2.708997 37 H 5.579948 6.385114 7.204775 7.609444 7.135618 38 H 7.262233 7.902770 8.427159 8.776923 8.434033 39 H 9.229296 9.676613 9.957990 10.307146 10.139911 40 H 8.128732 8.299258 7.947133 7.990306 8.070983 41 H 5.772490 6.113095 5.893545 5.864630 5.762593 42 H 4.309330 5.251269 5.279072 4.282275 2.975566 43 H 4.676045 5.872338 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508334 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421902 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295026 7.319072 9.048444 9.453526 10.878672 33 H 5.002716 6.455980 8.792341 8.602989 9.779288 34 H 2.953051 3.062216 4.298934 4.661983 5.985779 35 H 4.925145 5.327567 6.757396 6.302686 6.966266 36 H 1.085130 2.130340 4.480324 3.914329 4.953587 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954094 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035373 2.679222 2.147707 42 H 2.758859 4.154234 6.485831 6.219345 7.373286 43 H 3.083156 4.120392 6.095782 6.160550 7.452819 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912506 13.227533 13.597642 12.712141 11.339867 33 H 11.050675 12.175307 12.169561 11.034275 9.786151 34 H 6.959074 8.217573 8.618705 7.865178 6.540091 35 H 8.147989 8.965693 8.753410 7.673463 6.706387 36 H 6.255377 7.325714 7.328323 6.259421 4.971724 37 H 2.922489 4.252457 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736370 9.784367 8.718120 7.449940 43 H 8.519370 9.748347 10.033666 9.152474 7.834390 31 32 33 34 35 31 C 0.000000 32 H 15.005025 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.005021 5.503861 6.081077 0.000000 35 H 9.855111 7.875624 6.994358 4.191257 0.000000 36 H 8.646482 6.864668 4.863683 3.962587 5.180585 37 H 6.621885 9.745303 9.770697 5.004191 7.561196 38 H 4.582915 11.781663 11.257182 6.903981 8.592369 39 H 2.675720 14.045224 13.147588 9.022998 9.919993 40 H 2.676320 13.173761 11.220473 8.446177 7.760253 41 H 4.595836 10.704787 8.914368 6.103037 5.948120 42 H 11.093293 5.195741 2.573333 4.785473 6.273272 43 H 11.398756 4.810916 3.530607 4.753724 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591594 2.279634 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591329 6.321165 4.956601 4.303257 0.000000 41 H 4.195481 4.776365 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824435 10.690403 8.998497 43 H 3.228092 6.971491 8.519778 10.598539 9.611357 41 42 43 41 H 0.000000 42 H 6.658426 0.000000 43 H 7.237038 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259049 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191646700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8850153414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000007 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1699 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2677 2474. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000000299 -0.000000174 2 9 -0.000000321 -0.000001694 0.000000020 3 9 -0.000001237 0.000001173 0.000000265 4 8 0.000001126 0.000000599 -0.000000225 5 1 0.000001200 0.000000784 -0.000000071 6 7 0.000000049 0.000002175 -0.000000235 7 7 0.000001087 0.000001384 0.000000024 8 7 0.000000178 0.000001705 -0.000000233 9 7 0.000000004 -0.000000119 -0.000000076 10 7 -0.000000945 -0.000001884 0.000000220 11 6 0.000000444 0.000001609 0.000000156 12 6 -0.000000312 0.000002014 0.000000205 13 6 0.000000291 0.000001697 -0.000000199 14 6 0.000000341 0.000000779 -0.000000049 15 6 -0.000000394 0.000000514 -0.000000108 16 6 0.000000088 -0.000000450 0.000000158 17 6 -0.000000421 -0.000000943 0.000000119 18 6 -0.000001433 -0.000001145 0.000000136 19 6 -0.000001259 0.000000208 -0.000000002 20 6 -0.000001059 0.000000150 0.000000117 21 6 0.000000038 0.000000457 0.000000064 22 6 0.000000468 0.000000077 0.000000087 23 6 0.000001325 -0.000000768 -0.000000138 24 6 0.000000511 -0.000000510 -0.000000081 25 6 0.000000190 -0.000000821 0.000000001 26 6 0.000000709 -0.000001261 -0.000000030 27 6 0.000000387 -0.000001259 0.000000119 28 6 -0.000000401 -0.000001434 0.000000135 29 6 -0.000000970 -0.000001131 0.000000270 30 6 -0.000000602 -0.000000836 0.000000039 31 6 -0.000000669 -0.000001907 -0.000000251 32 1 0.000000993 0.000001457 -0.000000143 33 1 -0.000000764 0.000002407 0.000000017 34 1 0.000000578 -0.000000545 0.000000000 35 1 -0.000001663 -0.000001274 0.000000074 36 1 -0.000000410 0.000000904 -0.000000014 37 1 0.000001639 -0.000001055 -0.000000140 38 1 0.000001298 -0.000001301 -0.000000097 39 1 0.000000769 -0.000001774 -0.000000068 40 1 -0.000001481 -0.000001053 0.000000117 41 1 -0.000000930 -0.000000525 0.000000058 42 1 -0.000000339 0.000001883 0.000000006 43 1 0.000000668 0.000002014 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000099 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities 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= -2.32D-11 DEPred=-1.17D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.72158908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18428 0.81572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00001 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00160 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.564597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728639 5.240385 7.314399 2 9 0 -1.080636 8.017100 3.887017 3 9 0 3.943614 9.708294 4.068815 4 8 0 3.113794 5.632458 4.849640 5 1 0 3.281594 5.418360 3.910208 6 7 0 5.204496 7.488160 0.927156 7 7 0 4.348011 6.049859 2.433577 8 7 0 4.956670 7.084286 3.061649 9 7 0 2.067642 7.504424 8.474065 10 7 0 -0.542224 9.411722 15.372980 11 6 0 4.520750 6.341025 1.156779 12 6 0 5.456266 7.929051 2.149069 13 6 0 4.961087 7.153284 4.512942 14 6 0 3.563059 6.915940 5.054267 15 6 0 2.450672 8.030460 4.956285 16 6 0 1.092900 7.559631 4.618226 17 6 0 0.153873 8.435543 4.211372 18 6 0 0.396609 9.854058 4.352610 19 6 0 1.686376 10.264972 4.332917 20 6 0 2.694080 9.394445 4.473621 21 6 0 3.120419 7.537262 6.307379 22 6 0 2.339120 6.871199 7.369670 23 6 0 1.068066 5.464915 8.880165 24 6 0 1.346608 6.719937 9.346405 25 6 0 0.942619 7.281765 10.650062 26 6 0 0.409631 6.470474 11.659752 27 6 0 0.024010 7.013116 12.874831 28 6 0 0.173773 8.386759 13.098846 29 6 0 0.711779 9.207168 12.101259 30 6 0 1.091789 8.653222 10.888907 31 6 0 -0.222105 8.953567 14.356550 32 1 0 4.140546 5.702648 0.372659 33 1 0 5.982658 8.833428 2.414480 34 1 0 0.856272 6.508229 4.715148 35 1 0 -0.442585 10.492129 4.624843 36 1 0 3.766608 8.309350 6.712134 37 1 0 0.510237 4.672840 9.357717 38 1 0 0.301977 5.402385 11.507417 39 1 0 -0.386364 6.377723 13.651199 40 1 0 0.828429 10.270501 12.276948 41 1 0 1.508789 9.282367 10.111835 42 1 0 5.361595 8.118914 4.807343 43 1 0 5.603856 6.362641 4.907858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229638 0.000000 3 F 5.949970 5.304364 0.000000 4 O 2.854367 4.920000 4.232108 0.000000 5 H 3.745912 5.077700 4.343612 0.978022 0.000000 6 N 7.611238 6.967312 4.048313 4.816694 4.108554 7 N 5.598105 5.954220 4.027616 2.744973 1.927817 8 N 5.648543 6.164450 2.987656 2.949730 2.510227 9 N 2.566247 5.587083 5.270914 4.211312 5.162763 10 N 9.354016 11.582841 12.165314 11.763928 12.726495 11 C 6.850078 6.452825 4.489047 4.014824 3.157244 12 C 6.914099 6.764562 3.023119 4.249071 3.759572 13 C 4.685730 6.135176 2.785781 2.416355 2.488764 14 C 3.358687 4.913138 2.985495 1.375151 1.905476 15 C 3.723782 3.689667 2.414872 2.490285 2.933901 16 C 3.612813 2.338419 3.611811 2.802064 3.142724 17 C 4.724162 1.343247 4.000295 4.126234 4.356229 18 C 5.642028 2.402799 3.561325 5.045002 5.309828 19 C 5.842730 3.592786 2.339821 4.874907 5.119868 20 C 5.124286 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872090 3.225244 2.398609 3.203458 22 C 1.742210 5.013650 4.638875 2.912928 3.868704 23 C 1.714175 6.005172 7.030230 4.523075 5.440804 24 C 2.542454 6.113841 6.597550 4.952419 5.915277 25 C 3.988949 7.097398 7.629340 6.409299 7.373514 26 C 4.704784 8.064015 8.977463 7.375120 8.331299 27 C 6.080028 9.110928 10.008656 8.709574 9.670551 28 C 6.765879 9.304191 9.874190 9.180376 10.144013 29 C 6.299477 8.491336 8.672718 8.434110 9.383620 30 C 4.982986 7.358705 7.467245 7.048849 7.997613 31 C 8.196647 10.546334 11.124762 10.608456 11.571502 32 H 7.363337 6.705829 5.453949 4.593746 3.651420 33 H 7.417267 7.261190 2.767656 4.940304 4.603872 34 H 3.020689 2.591158 4.493311 2.425174 2.778116 35 H 6.287188 2.660313 4.490245 6.026173 6.334298 36 H 3.732907 5.618049 2.995916 3.325779 4.055102 37 H 2.445764 6.606323 8.069472 5.293594 6.157238 38 H 4.432043 8.174279 9.334623 7.230853 8.160634 39 H 6.776564 9.925161 11.030118 9.501262 10.452808 40 H 7.123156 8.894565 8.797380 9.049820 9.978157 41 H 4.920529 6.859619 6.529003 6.602164 7.518880 42 H 5.269690 6.508433 2.254379 3.352144 3.524805 43 H 4.697681 6.961450 3.828027 2.595567 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618409 6.149572 0.000000 10 N 15.665462 14.235332 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400106 12 C 1.323194 2.200122 1.340159 7.188091 14.596302 13 C 3.609605 2.432524 1.452940 4.917907 12.382544 14 C 4.478258 2.869541 2.437421 3.778571 11.382360 15 C 4.910348 3.726491 3.280994 3.577457 10.925788 16 C 5.525787 4.200935 4.192565 3.977520 11.034882 17 C 6.098557 5.142261 5.120021 4.764457 11.225817 18 C 6.359794 5.811041 5.489296 5.029863 11.069130 19 C 5.629126 5.334695 4.735790 4.991502 11.295030 20 C 4.744842 4.252473 3.528430 4.468573 11.369696 21 C 5.769972 4.327319 3.756563 2.409138 9.955586 22 C 7.077923 5.392148 5.045396 1.301677 8.877465 23 C 9.189881 7.256632 7.183226 2.307308 7.767044 24 C 9.292857 7.566017 7.256959 1.377057 6.865348 25 C 10.617961 8.979138 8.586945 2.459720 5.389567 26 C 11.798941 10.040421 9.745753 3.737199 4.831670 27 C 13.031118 11.342162 10.983385 4.876942 3.509228 28 C 13.200973 11.689026 11.194546 5.074826 2.595166 29 C 12.165527 10.800688 10.209813 4.230158 3.509776 30 C 10.840120 9.427253 8.869320 2.846663 4.832415 31 C 14.558298 13.094838 12.565378 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146058 33 H 2.151143 3.228110 2.128609 7.335678 14.520029 34 H 5.849461 4.196178 4.458606 4.072994 11.134427 35 H 7.388250 6.890952 6.573349 5.481252 10.802762 36 H 6.017295 4.873334 4.030269 2.576585 9.736094 37 H 10.051689 8.035447 8.076281 3.350258 7.729688 38 H 11.845972 9.956113 9.789073 4.091133 5.632943 39 H 13.942455 12.180183 11.882164 5.839035 3.491987 40 H 12.478347 11.273564 10.588488 4.862998 3.493080 41 H 10.061598 8.801474 8.150127 2.481066 5.648277 42 H 3.934257 3.308037 2.069267 4.967149 12.172063 43 H 4.155992 2.792319 2.085212 5.150369 12.513591 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054395 3.612590 1.517844 0.000000 15 C 4.644961 4.113921 2.695956 1.577707 0.000000 16 C 5.021630 5.027143 3.890896 2.589624 1.476315 17 C 5.726007 5.711830 4.984420 3.826515 2.448320 18 C 6.289934 5.844773 5.306067 4.376215 2.812313 19 C 5.789550 4.943459 4.520923 3.906187 2.442494 20 C 4.864313 3.896228 3.188051 2.689844 1.467197 21 C 5.469971 4.785522 2.599134 1.467058 1.586588 22 C 6.606104 6.171736 3.887824 2.619373 2.679694 23 C 8.505251 8.404518 6.089240 4.792490 4.887786 24 C 8.791400 8.375732 6.051000 4.834616 4.712704 25 C 10.188741 9.646703 7.336814 6.189786 5.937497 26 C 11.279649 10.865038 8.500521 7.333142 7.178849 27 C 12.569213 12.057791 9.711620 8.584610 8.344282 28 C 12.872226 12.166012 9.907451 8.852447 8.462418 29 C 11.937532 11.099091 8.936308 7.939749 7.447083 30 C 10.574420 9.795808 7.607510 6.570262 6.118039 31 C 14.267235 13.502449 11.269566 10.247529 9.816356 32 H 1.080243 3.137455 4.463136 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061982 4.424981 34 H 5.110611 5.455588 4.160107 2.758247 2.217531 35 H 7.341241 6.891681 6.352958 5.386901 3.813214 36 H 5.941801 4.880690 2.756758 2.175212 2.211894 37 H 9.280218 9.329026 7.030969 5.733315 5.866132 38 H 11.216719 10.978589 8.584616 7.387059 7.378414 39 H 13.423548 12.993920 10.616236 9.476015 9.294184 40 H 12.358486 11.378629 9.331435 8.420118 7.825699 41 H 9.895273 8.989977 6.913679 5.949705 5.388331 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741731 4.075268 3.659970 2.644534 22 C 3.097975 4.146966 4.666203 4.600613 3.857443 23 C 4.748955 5.608744 6.341465 6.640807 6.123949 24 C 4.808859 5.543869 5.971867 6.149616 5.719501 25 C 6.040103 6.588631 6.824421 7.025598 6.758658 26 C 7.157947 7.707482 8.052523 8.349300 8.087569 27 C 8.343424 8.780415 8.990997 9.289905 9.131283 28 C 8.570289 8.887630 8.871261 9.091599 9.042227 29 C 7.671728 7.947137 7.781990 7.900375 7.883238 30 C 6.365327 6.746596 6.681951 6.777336 6.653769 31 C 9.925082 10.165351 10.063425 10.287629 10.313622 32 H 5.546293 6.172357 6.862308 6.520843 5.704342 33 H 5.512603 6.112436 6.000165 4.918105 3.920402 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395634 4.394357 3.716517 2.709001 37 H 5.579950 6.385124 7.204792 7.609459 7.135623 38 H 7.262246 7.902800 8.427195 8.776945 8.434037 39 H 9.229287 9.676612 9.957998 10.307150 10.139905 40 H 8.128640 8.299133 7.947014 7.990228 8.070937 41 H 5.772393 6.112968 5.893424 5.864550 5.762545 42 H 4.309329 5.251267 5.279071 4.282275 2.975565 43 H 4.676045 5.872336 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270205 2.794401 29 C 6.493010 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137206 3.768409 2.486330 1.400069 31 C 8.829924 7.727394 6.620123 5.705394 4.229605 32 H 6.295027 7.319071 9.048442 9.453521 10.878665 33 H 5.002711 6.455976 8.792337 8.602987 9.779288 34 H 2.953044 3.062201 4.298922 4.661952 5.985735 35 H 4.925156 5.327578 6.757418 6.302681 6.966239 36 H 1.085130 2.130342 4.480324 3.914335 4.953597 37 H 4.931788 3.482805 1.080099 2.211392 2.943400 38 H 6.288220 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889755 4.632829 3.404753 41 H 4.485157 3.744683 4.035366 2.679222 2.147706 42 H 2.758858 4.154235 6.485830 6.219352 7.373299 43 H 3.083156 4.120394 6.095779 6.160561 7.452840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597631 12.712126 11.339854 33 H 11.050667 12.175302 12.169566 11.034289 9.786164 34 H 6.959055 8.217542 8.618647 7.865099 6.540013 35 H 8.148001 8.965687 8.753354 7.673361 6.706294 36 H 6.255372 7.325715 7.328339 6.259451 4.971755 37 H 2.922494 4.252458 5.282277 5.303562 4.304206 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736374 9.784389 8.718159 7.449977 43 H 8.519370 9.748356 10.033700 9.152527 7.834440 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458327 4.167037 0.000000 34 H 10.004960 5.503873 6.081074 0.000000 35 H 9.855045 7.875613 6.994336 4.191257 0.000000 36 H 8.646499 6.864668 4.863678 3.962581 5.180600 37 H 6.621879 9.745302 9.770693 5.004183 7.561223 38 H 4.582916 11.781663 11.257162 6.903988 8.592420 39 H 2.675719 14.045222 13.147578 9.022982 9.920010 40 H 2.676319 13.173743 11.220496 8.446081 7.760110 41 H 4.595836 10.704769 8.914389 6.102938 5.947980 42 H 11.093318 5.195741 2.573333 4.785472 6.273273 43 H 11.398794 4.810915 3.530611 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591575 2.279652 0.000000 39 H 8.314385 4.705795 2.453753 0.000000 40 H 6.591370 6.321153 4.956601 4.303256 0.000000 41 H 4.195530 4.776352 4.296313 4.955367 2.475281 42 H 2.491682 7.491129 8.824413 10.690397 8.998551 43 H 3.228090 6.971487 8.519753 10.598537 9.611428 41 42 43 41 H 0.000000 42 H 6.658481 0.000000 43 H 7.237109 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259063 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201156025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859662490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000016 0.000024 -0.000015 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2821. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2661 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2821. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 -0.000000307 -0.000000155 2 9 -0.000000283 -0.000001665 0.000000075 3 9 -0.000001247 0.000001152 0.000000165 4 8 0.000001056 0.000000447 -0.000000260 5 1 0.000001128 0.000000770 -0.000000076 6 7 0.000000217 0.000002006 -0.000000291 7 7 0.000000777 0.000001502 0.000000076 8 7 0.000000301 0.000001623 -0.000000138 9 7 0.000000018 -0.000000091 0.000000054 10 7 -0.000000890 -0.000001926 0.000000179 11 6 0.000000647 0.000001767 0.000000056 12 6 -0.000000469 0.000002014 0.000000018 13 6 0.000000275 0.000001623 -0.000000083 14 6 0.000000562 0.000001266 -0.000000003 15 6 -0.000000380 0.000000056 -0.000000053 16 6 0.000000039 -0.000000403 0.000000016 17 6 -0.000000467 -0.000000946 0.000000005 18 6 -0.000001421 -0.000000924 0.000000154 19 6 -0.000001342 -0.000000072 0.000000138 20 6 -0.000000994 0.000000403 0.000000031 21 6 -0.000000059 0.000000496 0.000000169 22 6 0.000000498 0.000000052 -0.000000043 23 6 0.000001257 -0.000000718 -0.000000110 24 6 0.000000531 -0.000000558 -0.000000059 25 6 0.000000201 -0.000000838 -0.000000029 26 6 0.000000656 -0.000001257 -0.000000055 27 6 0.000000353 -0.000001524 0.000000033 28 6 -0.000000332 -0.000001425 0.000000063 29 6 -0.000000854 -0.000001031 0.000000132 30 6 -0.000000545 -0.000000840 0.000000047 31 6 -0.000000819 -0.000001756 0.000000010 32 1 0.000001008 0.000001467 -0.000000101 33 1 -0.000000756 0.000002352 0.000000025 34 1 0.000000588 -0.000000605 -0.000000033 35 1 -0.000001627 -0.000001330 0.000000189 36 1 -0.000000442 0.000000942 -0.000000032 37 1 0.000001676 -0.000001052 -0.000000165 38 1 0.000001235 -0.000001249 -0.000000091 39 1 0.000000730 -0.000001771 -0.000000058 40 1 -0.000001433 -0.000001046 0.000000149 41 1 -0.000000917 -0.000000533 0.000000111 42 1 -0.000000317 0.000001891 0.000000023 43 1 0.000000635 0.000002038 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000883 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 207 out of a maximum of 246 All quantities 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= 1.27D-10 DEPred=-5.56D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.23381801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89906 0.10094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.821675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728628 5.240390 7.314396 2 9 0 -1.080632 8.017074 3.886988 3 9 0 3.943609 9.708301 4.068830 4 8 0 3.113801 5.632459 4.849646 5 1 0 3.281603 5.418360 3.910215 6 7 0 5.204493 7.488166 0.927160 7 7 0 4.348019 6.049861 2.433584 8 7 0 4.956671 7.084293 3.061654 9 7 0 2.067640 7.504426 8.474067 10 7 0 -0.542202 9.411719 15.372993 11 6 0 4.520755 6.341027 1.156786 12 6 0 5.456259 7.929061 2.149072 13 6 0 4.961088 7.153293 4.512947 14 6 0 3.563060 6.915945 5.054271 15 6 0 2.450666 8.030458 4.956282 16 6 0 1.092900 7.559622 4.618216 17 6 0 0.153872 8.435527 4.211349 18 6 0 0.396599 9.854042 4.352581 19 6 0 1.686365 10.264966 4.332898 20 6 0 2.694071 9.394443 4.473617 21 6 0 3.120412 7.537267 6.307379 22 6 0 2.339115 6.871202 7.369670 23 6 0 1.068059 5.464919 8.880164 24 6 0 1.346605 6.719939 9.346406 25 6 0 0.942620 7.281766 10.650066 26 6 0 0.409605 6.470479 11.659745 27 6 0 0.023988 7.013120 12.874826 28 6 0 0.173783 8.386758 13.098854 29 6 0 0.711817 9.207162 12.101278 30 6 0 1.091821 8.653217 10.888924 31 6 0 -0.222089 8.953564 14.356560 32 1 0 4.140555 5.702645 0.372667 33 1 0 5.982644 8.833442 2.414482 34 1 0 0.856276 6.508219 4.715142 35 1 0 -0.442601 10.492110 4.624802 36 1 0 3.766595 8.309361 6.712134 37 1 0 0.510230 4.672843 9.357715 38 1 0 0.301923 5.402394 11.507400 39 1 0 -0.386407 6.377730 13.651186 40 1 0 0.828492 10.270491 12.276977 41 1 0 1.508842 9.282358 10.111860 42 1 0 5.361592 8.118925 4.807347 43 1 0 5.603859 6.362653 4.907865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229631 0.000000 3 F 5.949963 5.304368 0.000000 4 O 2.854368 4.919997 4.232108 0.000000 5 H 3.745911 5.077692 4.343616 0.978021 0.000000 6 N 7.611235 6.967289 4.048322 4.816693 4.108554 7 N 5.598104 5.954206 4.027624 2.744972 1.927816 8 N 5.648544 6.164437 2.987660 2.949730 2.510227 9 N 2.566247 5.587103 5.270905 4.211311 5.162763 10 N 9.354017 11.582886 12.165301 11.763928 12.726495 11 C 6.850075 6.452804 4.489057 4.014823 3.157243 12 C 6.914098 6.764543 3.023123 4.249069 3.759571 13 C 4.685735 6.135171 2.785779 2.416355 2.488764 14 C 3.358688 4.913137 2.985492 1.375151 1.905477 15 C 3.723778 3.689667 2.414871 2.490285 2.933900 16 C 3.612806 2.338419 3.611813 2.802063 3.142719 17 C 4.724156 1.343247 4.000297 4.126232 4.356223 18 C 5.642024 2.402799 3.561325 5.045000 5.309822 19 C 5.842728 3.592788 2.339821 4.874907 5.119866 20 C 5.124281 4.060747 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225236 2.398609 3.203458 22 C 1.742211 5.013658 4.638866 2.912928 3.868704 23 C 1.714175 6.005179 7.030221 4.523075 5.440803 24 C 2.542454 6.113860 6.597541 4.952419 5.915277 25 C 3.988950 7.097426 7.629330 6.409299 7.373514 26 C 4.704785 8.064026 8.977453 7.375121 8.331299 27 C 6.080029 9.110946 10.008646 8.709574 9.670551 28 C 6.765880 9.304230 9.874178 9.180376 10.144014 29 C 6.299478 8.491392 8.672707 8.434109 9.383620 30 C 4.982987 7.358759 7.467234 7.048849 7.997614 31 C 8.196648 10.546376 11.124750 10.608456 11.571502 32 H 7.363332 6.705806 5.453960 4.593744 3.651419 33 H 7.417266 7.261171 2.767654 4.940301 4.603871 34 H 3.020679 2.591157 4.493314 2.425174 2.778113 35 H 6.287186 2.660311 4.490245 6.026173 6.334293 36 H 3.732909 5.618051 2.995900 3.325779 4.055102 37 H 2.445763 6.606329 8.069463 5.293594 6.157236 38 H 4.432044 8.174270 9.334614 7.230856 8.160635 39 H 6.776564 9.925168 11.030108 9.501263 10.452808 40 H 7.123157 8.894636 8.797368 9.049819 9.978158 41 H 4.920530 6.859690 6.528992 6.602163 7.518881 42 H 5.269695 6.508433 2.254373 3.352143 3.524805 43 H 4.697689 6.961445 3.828024 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618408 6.149571 0.000000 10 N 15.665460 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400104 12 C 1.323194 2.200122 1.340159 7.188088 14.596297 13 C 3.609606 2.432523 1.452940 4.917906 12.382539 14 C 4.478257 2.869541 2.437420 3.778570 11.382358 15 C 4.910342 3.726488 3.280991 3.577462 10.925796 16 C 5.525775 4.200927 4.192558 3.977531 11.034901 17 C 6.098537 5.142248 5.120011 4.764475 11.225852 18 C 6.359773 5.811029 5.489286 5.029883 11.069168 19 C 5.629111 5.334689 4.735783 4.991516 11.295053 20 C 4.744836 4.252471 3.528427 4.468577 11.369703 21 C 5.769970 4.327318 3.756563 2.409137 9.955585 22 C 7.077921 5.392147 5.045395 1.301677 8.877465 23 C 9.189879 7.256631 7.183226 2.307307 7.767045 24 C 9.292856 7.566016 7.256958 1.377057 6.865349 25 C 10.617959 8.979137 8.586944 2.459720 5.389567 26 C 11.798941 10.040422 9.745755 3.737201 4.831671 27 C 13.031117 11.342162 10.983386 4.876943 3.509229 28 C 13.200971 11.689025 11.194544 5.074826 2.595166 29 C 12.165525 10.800686 10.209807 4.230157 3.509775 30 C 10.840118 9.427251 8.869315 2.846661 4.832414 31 C 14.558296 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554301 16.146058 33 H 2.151143 3.228109 2.128609 7.335674 14.520021 34 H 5.849453 4.196174 4.458601 4.073002 11.134443 35 H 7.388227 6.890940 6.573339 5.481278 10.802813 36 H 6.017294 4.873334 4.030270 2.576582 9.736088 37 H 10.051686 8.035446 8.076281 3.350257 7.729691 38 H 11.845974 9.956115 9.789080 4.091137 5.632943 39 H 13.942455 12.180184 11.882167 5.839037 3.491988 40 H 12.478343 11.273561 10.588479 4.862996 3.493079 41 H 10.061594 8.801471 8.150118 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172057 43 H 4.155993 2.792317 2.085212 5.150368 12.513584 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644956 4.113914 2.695956 1.577708 0.000000 16 C 5.021619 5.027132 3.890895 2.589624 1.476315 17 C 5.725989 5.711812 4.984417 3.826514 2.448320 18 C 6.289916 5.844755 5.306065 4.376215 2.812313 19 C 5.789538 4.943445 4.520922 3.906188 2.442496 20 C 4.864309 3.896221 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586588 22 C 6.606101 6.171734 3.887825 2.619373 2.679695 23 C 8.505248 8.404516 6.089242 4.792490 4.887785 24 C 8.791398 8.375729 6.051000 4.834616 4.712707 25 C 10.188739 9.646700 7.336812 6.189786 5.937502 26 C 11.279648 10.865039 8.500526 7.333144 7.178850 27 C 12.569212 12.057790 9.711623 8.584611 8.344285 28 C 12.872225 12.166008 9.907447 8.852446 8.462425 29 C 11.937531 11.099084 8.936299 7.939746 7.447093 30 C 10.574418 9.795802 7.607501 6.570259 6.118050 31 C 14.267234 13.502445 11.269562 10.247528 9.816363 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061979 4.424974 34 H 5.110603 5.455580 4.160107 2.758247 2.217531 35 H 7.341221 6.891662 6.352957 5.386902 3.813214 36 H 5.941800 4.880688 2.756760 2.175211 2.211893 37 H 9.280215 9.329024 7.030970 5.733315 5.866131 38 H 11.216719 10.978593 8.584627 7.387064 7.378412 39 H 13.423547 12.993921 10.616242 9.476017 9.294184 40 H 12.358484 11.378619 9.331421 8.420114 7.825712 41 H 9.895272 8.989967 6.913664 5.949700 5.388346 42 H 4.146628 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741735 4.075272 3.659974 2.644533 22 C 3.097979 4.146974 4.666212 4.600620 3.857442 23 C 4.748957 5.608750 6.341472 6.640811 6.123947 24 C 4.808868 5.543885 5.971885 6.149627 5.719502 25 C 6.040116 6.588654 6.824446 7.025614 6.758661 26 C 7.157950 7.707491 8.052535 8.349307 8.087569 27 C 8.343431 8.780430 8.991015 9.289916 9.131284 28 C 8.570306 8.887661 8.871295 9.091620 9.042233 29 C 7.671755 7.947182 7.782039 7.900407 7.883249 30 C 6.365354 6.746640 6.681998 6.777367 6.653779 31 C 9.925101 10.165384 10.063461 10.287652 10.313628 32 H 5.546282 6.172338 6.862289 6.520831 5.704339 33 H 5.512591 6.112418 6.000145 4.918088 3.920392 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394360 3.716519 2.708998 37 H 5.579950 6.385128 7.204797 7.609462 7.135620 38 H 7.262240 7.902795 8.427192 8.776945 8.434033 39 H 9.229288 9.676619 9.958007 10.307156 10.139904 40 H 8.128674 8.299190 7.947076 7.990267 8.070952 41 H 5.772431 6.113027 5.893488 5.864592 5.762561 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453519 10.878664 33 H 5.002708 6.455973 8.792334 8.602983 9.779284 34 H 2.953045 3.062203 4.298922 4.661958 5.985745 35 H 4.925163 5.327590 6.757429 6.302704 6.966273 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035369 2.679222 2.147706 42 H 2.758860 4.154237 6.485831 6.219352 7.373297 43 H 3.083158 4.120396 6.095783 6.160561 7.452838 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227525 13.597631 12.712127 11.339855 33 H 11.050667 12.175301 12.169560 11.034279 9.786153 34 H 6.959054 8.217546 8.618661 7.865123 6.540036 35 H 8.148018 8.965711 8.753400 7.673426 6.706356 36 H 6.255376 7.325717 7.328334 6.259440 4.971743 37 H 2.922492 4.252458 5.282280 5.303567 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736377 9.784384 8.718148 7.449966 43 H 8.519377 9.748361 10.033695 9.152514 7.834427 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004975 5.503865 6.081065 0.000000 35 H 9.855094 7.875591 6.994316 4.191256 0.000000 36 H 8.646494 6.864666 4.863676 3.962581 5.180606 37 H 6.621882 9.745298 9.770690 5.004181 7.561232 38 H 4.582915 11.781660 11.257168 6.903978 8.592420 39 H 2.675719 14.045219 13.147579 9.022979 9.920025 40 H 2.676319 13.173745 11.220481 8.446111 7.760192 41 H 4.595836 10.704772 8.914374 6.102971 5.948062 42 H 11.093313 5.195741 2.573334 4.785473 6.273276 43 H 11.398787 4.810913 3.530614 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591584 2.279645 0.000000 39 H 8.314389 4.705793 2.453752 0.000000 40 H 6.591355 6.321158 4.956601 4.303256 0.000000 41 H 4.195511 4.776358 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824426 10.690404 8.998533 43 H 3.228095 6.971491 8.519770 10.598546 9.611407 41 42 43 41 H 0.000000 42 H 6.658462 0.000000 43 H 7.237086 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199823181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8858329679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1988 744. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001432 -0.000000244 -0.000000043 2 9 -0.000000153 -0.000001616 0.000000077 3 9 -0.000001094 0.000001115 -0.000000030 4 8 0.000001042 0.000000742 0.000000044 5 1 0.000001202 0.000000789 -0.000000191 6 7 -0.000000205 0.000001880 0.000000346 7 7 0.000000677 0.000001273 -0.000000301 8 7 0.000000311 0.000001906 0.000000176 9 7 0.000000063 -0.000000137 0.000000034 10 7 -0.000001018 -0.000001954 0.000000124 11 6 0.000000787 0.000001678 -0.000000360 12 6 -0.000000033 0.000002215 -0.000000352 13 6 0.000000163 0.000001693 0.000000133 14 6 0.000000332 0.000000686 -0.000000028 15 6 -0.000000113 0.000000264 0.000000095 16 6 -0.000000106 -0.000000589 -0.000000084 17 6 -0.000000666 -0.000000845 0.000000030 18 6 -0.000001047 -0.000000743 0.000000151 19 6 -0.000001769 -0.000000355 0.000000221 20 6 -0.000001151 0.000000676 0.000000087 21 6 0.000000072 0.000000601 -0.000000095 22 6 0.000000336 0.000000062 -0.000000150 23 6 0.000001100 -0.000000666 -0.000000090 24 6 0.000000513 -0.000000661 -0.000000017 25 6 0.000000217 -0.000000925 -0.000000009 26 6 0.000000661 -0.000001209 -0.000000004 27 6 0.000000417 -0.000001499 -0.000000052 28 6 -0.000000461 -0.000001385 0.000000138 29 6 -0.000000909 -0.000001145 0.000000066 30 6 -0.000000575 -0.000000733 0.000000103 31 6 -0.000000544 -0.000001757 -0.000000017 32 1 0.000000986 0.000001436 -0.000000077 33 1 -0.000000706 0.000002341 0.000000063 34 1 0.000000583 -0.000000697 -0.000000055 35 1 -0.000001628 -0.000001370 0.000000173 36 1 -0.000000381 0.000000908 0.000000053 37 1 0.000001642 -0.000001046 -0.000000130 38 1 0.000001305 -0.000001299 -0.000000086 39 1 0.000000773 -0.000001789 -0.000000027 40 1 -0.000001493 -0.000001010 0.000000129 41 1 -0.000000952 -0.000000527 0.000000080 42 1 -0.000000286 0.000001922 -0.000000015 43 1 0.000000673 0.000002013 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000073 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.68D-11 DEPred=-6.82D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-9.91895388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99821 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -0.00000 0.00000 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0.00001 0.00001 -0.23674 D60 -2.57374 0.00000 0.00000 0.00000 0.00000 -2.57374 D61 2.28085 0.00000 0.00000 -0.00000 -0.00000 2.28084 D62 -0.05615 0.00000 0.00000 -0.00000 -0.00000 -0.05615 D63 3.12877 0.00000 0.00000 0.00000 0.00000 3.12877 D64 -0.20720 0.00000 0.00000 0.00000 0.00000 -0.20720 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91789 -0.00000 0.00000 0.00000 0.00000 2.91789 D67 -2.84994 0.00000 0.00000 0.00001 0.00001 -2.84993 D68 0.45937 0.00000 0.00000 0.00001 0.00001 0.45938 D69 0.48248 0.00000 0.00000 0.00000 0.00000 0.48248 D70 -2.49140 0.00000 0.00000 0.00000 0.00000 -2.49140 D71 -0.24956 -0.00000 0.00000 -0.00000 -0.00000 -0.24957 D72 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 D73 2.79529 -0.00000 0.00000 -0.00002 -0.00002 2.79528 D74 -0.24700 -0.00000 0.00000 -0.00001 -0.00001 -0.24701 D75 -0.05055 0.00000 0.00000 0.00005 0.00005 -0.05050 D76 3.07412 0.00000 0.00000 0.00004 0.00004 3.07417 D77 1.28617 0.00000 0.00000 0.00005 0.00005 1.28621 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.374425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728675 5.240365 7.314410 2 9 0 -1.080638 8.017166 3.887094 3 9 0 3.943639 9.708281 4.068803 4 8 0 3.113778 5.632453 4.849625 5 1 0 3.281568 5.418361 3.910190 6 7 0 5.204488 7.488149 0.927141 7 7 0 4.347981 6.049856 2.433556 8 7 0 4.956662 7.084269 3.061631 9 7 0 2.067653 7.504417 8.474061 10 7 0 -0.542294 9.411736 15.372941 11 6 0 4.520721 6.341026 1.156759 12 6 0 5.456272 7.929029 2.149054 13 6 0 4.961088 7.153258 4.512926 14 6 0 3.563061 6.915927 5.054259 15 6 0 2.450690 8.030465 4.956299 16 6 0 1.092905 7.559658 4.618257 17 6 0 0.153883 8.435588 4.211431 18 6 0 0.396642 9.854098 4.352680 19 6 0 1.686415 10.264991 4.332964 20 6 0 2.694110 9.394449 4.473640 21 6 0 3.120444 7.537245 6.307381 22 6 0 2.339141 6.871186 7.369672 23 6 0 1.068094 5.464901 8.880172 24 6 0 1.346623 6.719929 9.346403 25 6 0 0.942619 7.281762 10.650054 26 6 0 0.409702 6.470460 11.659771 27 6 0 0.024063 7.013106 12.874843 28 6 0 0.173738 8.386765 13.098821 29 6 0 0.711674 9.207185 12.101206 30 6 0 1.091702 8.653234 10.888863 31 6 0 -0.222158 8.953577 14.356518 32 1 0 4.140502 5.702660 0.372637 33 1 0 5.982683 8.833393 2.414468 34 1 0 0.856264 6.508258 4.715172 35 1 0 -0.442536 10.492178 4.624938 36 1 0 3.766650 8.309319 6.712137 37 1 0 0.510267 4.672826 9.357727 38 1 0 0.302120 5.402359 11.507464 39 1 0 -0.386255 6.377705 13.651234 40 1 0 0.828256 10.270531 12.276867 41 1 0 1.508650 9.282387 10.111768 42 1 0 5.361609 8.118883 4.807328 43 1 0 5.603851 6.362606 4.907833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229661 0.000000 3 F 5.949983 5.304361 0.000000 4 O 2.854366 4.920005 4.232107 0.000000 5 H 3.745914 5.077712 4.343605 0.978022 0.000000 6 N 7.611242 6.967352 4.048305 4.816696 4.108555 7 N 5.598104 5.954241 4.027604 2.744972 1.927815 8 N 5.648539 6.164469 2.987650 2.949731 2.510226 9 N 2.566248 5.587031 5.270924 4.211314 5.162764 10 N 9.354013 11.582717 12.165323 11.763929 12.726493 11 C 6.850083 6.452859 4.489035 4.014825 3.157244 12 C 6.914100 6.764595 3.023117 4.249073 3.759573 13 C 4.685719 6.135182 2.785784 2.416355 2.488764 14 C 3.358684 4.913140 2.985499 1.375150 1.905475 15 C 3.723795 3.689668 2.414873 2.490286 2.933903 16 C 3.612833 2.338419 3.611809 2.802067 3.142731 17 C 4.724182 1.343247 4.000293 4.126238 4.356239 18 C 5.642046 2.402799 3.561325 5.045004 5.309835 19 C 5.842744 3.592784 2.339822 4.874906 5.119870 20 C 5.124300 4.060747 1.350447 3.803959 4.058554 21 C 2.868237 4.872084 3.225256 2.398610 3.203459 22 C 1.742210 5.013632 4.638886 2.912930 3.868705 23 C 1.714175 6.005159 7.030242 4.523075 5.440805 24 C 2.542454 6.113794 6.597561 4.952419 5.915277 25 C 3.988948 7.097324 7.629350 6.409300 7.373514 26 C 4.704784 8.063989 8.977472 7.375119 8.331299 27 C 6.080027 9.110880 10.008665 8.709573 9.670551 28 C 6.765876 9.304084 9.874198 9.180377 10.144012 29 C 6.299474 8.491182 8.672727 8.434112 9.383618 30 C 4.982983 7.358560 7.467254 7.048851 7.997611 31 C 8.196645 10.546217 11.124771 10.608457 11.571500 32 H 7.363343 6.705866 5.453934 4.593747 3.651421 33 H 7.417268 7.261223 2.767662 4.940307 4.603874 34 H 3.020710 2.591159 4.493309 2.425176 2.778124 35 H 6.287206 2.660314 4.490246 6.026175 6.334306 36 H 3.732901 5.618044 2.995936 3.325779 4.055102 37 H 2.445765 6.606316 8.069484 5.293594 6.157239 38 H 4.432044 8.174306 9.334629 7.230850 8.160634 39 H 6.776564 9.925142 11.030127 9.501261 10.452809 40 H 7.123153 8.894371 8.797389 9.049824 9.978155 41 H 4.920525 6.859429 6.529011 6.602167 7.518877 42 H 5.269680 6.508435 2.254384 3.352144 3.524804 43 H 4.697662 6.961456 3.828031 2.595569 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618409 6.149576 0.000000 10 N 15.665467 14.235333 13.682981 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400104 12 C 1.323194 2.200122 1.340159 7.188097 14.596315 13 C 3.609605 2.432524 1.452940 4.917914 12.382564 14 C 4.478262 2.869541 2.437422 3.778572 11.382363 15 C 4.910359 3.726493 3.280997 3.577442 10.925764 16 C 5.525809 4.200945 4.192576 3.977487 11.034822 17 C 6.098591 5.142277 5.120038 4.764411 11.225722 18 C 6.359828 5.811056 5.489311 5.029817 11.069031 19 C 5.629150 5.334702 4.735799 4.991472 11.294967 20 C 4.744854 4.252474 3.528434 4.468561 11.369669 21 C 5.769977 4.327319 3.756564 2.409139 9.955589 22 C 7.077928 5.392148 5.045397 1.301677 8.877465 23 C 9.189885 7.256631 7.183225 2.307308 7.767040 24 C 9.292861 7.566016 7.256961 1.377057 6.865347 25 C 10.617964 8.979138 8.586949 2.459720 5.389566 26 C 11.798942 10.040418 9.745749 3.737194 4.831670 27 C 13.031119 11.342160 10.983384 4.876939 3.509228 28 C 13.200976 11.689026 11.194554 5.074827 2.595166 29 C 12.165533 10.800690 10.209829 4.230163 3.509776 30 C 10.840126 9.427255 8.869335 2.846670 4.832415 31 C 14.558302 13.094838 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146050 33 H 2.151142 3.228110 2.128609 7.335687 14.520050 34 H 5.849480 4.196188 4.458614 4.072964 11.134370 35 H 7.388286 6.890967 6.573363 5.481196 10.802633 36 H 6.017299 4.873333 4.030269 2.576593 9.736111 37 H 10.051694 8.035447 8.076281 3.350258 7.729680 38 H 11.845969 9.956107 9.789059 4.091123 5.632943 39 H 13.942455 12.180180 11.882158 5.839030 3.491986 40 H 12.478355 11.273568 10.588511 4.863006 3.493080 41 H 10.061605 8.801477 8.150150 2.481078 5.648278 42 H 3.934256 3.308037 2.069267 4.967156 12.172088 43 H 4.155989 2.792323 2.085213 5.150380 12.513624 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054397 3.612595 1.517844 0.000000 15 C 4.644968 4.113932 2.695955 1.577707 0.000000 16 C 5.021649 5.027163 3.890899 2.589625 1.476317 17 C 5.726036 5.711859 4.984425 3.826516 2.448321 18 C 6.289961 5.844802 5.306070 4.376216 2.812313 19 C 5.789566 4.943481 4.520924 3.906186 2.442492 20 C 4.864319 3.896241 3.188052 2.689845 1.467197 21 C 5.469974 4.785527 2.599132 1.467058 1.586587 22 C 6.606107 6.171741 3.887824 2.619373 2.679691 23 C 8.505253 8.404521 6.089236 4.792488 4.887788 24 C 8.791401 8.375737 6.051003 4.834616 4.712694 25 C 10.188741 9.646710 7.336822 6.189787 5.937481 26 C 11.279650 10.865037 8.500514 7.333137 7.178843 27 C 12.569213 12.057792 9.711618 8.584607 8.344272 28 C 12.872225 12.166022 9.907465 8.852449 8.462396 29 C 11.937530 11.099109 8.936338 7.939756 7.447050 30 C 10.574418 9.795825 7.607539 6.570270 6.118007 31 C 14.267234 13.502461 11.269583 10.247532 9.816332 32 H 1.080243 3.137455 4.463136 4.870630 5.411477 33 H 3.151359 1.079550 2.875767 4.061988 4.424994 34 H 5.110627 5.455604 4.160109 2.758246 2.217532 35 H 7.341270 6.891710 6.352959 5.386900 3.813213 36 H 5.941803 4.880694 2.756754 2.175212 2.211895 37 H 9.280222 9.329030 7.030965 5.733314 5.866136 38 H 11.216719 10.978578 8.584591 7.387048 7.378419 39 H 13.423549 12.993917 10.616226 9.476010 9.294180 40 H 12.358483 11.378654 9.331478 8.420130 7.825658 41 H 9.895270 8.990001 6.913723 5.949717 5.388285 42 H 4.146628 2.666726 1.086057 2.177809 2.916069 43 H 3.904381 3.175897 1.092807 2.119536 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439514 2.727805 2.346117 1.339059 0.000000 21 C 2.639044 3.741726 4.075262 3.659966 2.644536 22 C 3.097964 4.146950 4.666188 4.600604 3.857443 23 C 4.748952 5.608735 6.341457 6.640804 6.123953 24 C 4.808834 5.543830 5.971830 6.149593 5.719493 25 C 6.040065 6.588572 6.824362 7.025561 6.758643 26 C 7.157935 7.707460 8.052500 8.349285 8.087566 27 C 8.343402 8.780377 8.990957 9.289879 9.131274 28 C 8.570236 8.887547 8.871175 9.091544 9.042204 29 C 7.671650 7.947015 7.781864 7.900295 7.883203 30 C 6.365250 6.746478 6.681831 6.777259 6.653735 31 C 9.925025 10.165260 10.063331 10.287569 10.313596 32 H 5.546312 6.172387 6.862336 6.520858 5.704348 33 H 5.512624 6.112466 6.000196 4.918132 3.920420 34 H 1.082050 2.112273 3.396659 3.866300 3.430177 35 H 3.310181 2.180887 1.088803 2.160855 3.326627 36 H 3.477820 4.395630 4.394352 3.716515 2.709007 37 H 5.579950 6.385120 7.204789 7.609460 7.135629 38 H 7.262262 7.902819 8.427209 8.776953 8.434043 39 H 9.229280 9.676597 9.957979 10.307139 10.139903 40 H 8.128541 8.298980 7.946852 7.990123 8.070891 41 H 5.772287 6.112810 5.893260 5.864442 5.762496 42 H 4.309329 5.251268 5.279069 4.282272 2.975563 43 H 4.676048 5.872341 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889217 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279688 5.973829 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270204 2.794400 29 C 6.493018 5.522043 4.950433 3.765441 2.422072 30 C 5.133342 4.137210 3.768404 2.486330 1.400069 31 C 8.829926 7.727394 6.620119 5.705393 4.229604 32 H 6.295030 7.319074 9.048445 9.453521 10.878663 33 H 5.002718 6.455982 8.792341 8.602995 9.779299 34 H 2.953041 3.062190 4.298918 4.661926 5.985699 35 H 4.925147 5.327558 6.757406 6.302634 6.966165 36 H 1.085130 2.130343 4.480323 3.914339 4.953606 37 H 4.931789 3.482805 1.080099 2.211391 2.943397 38 H 6.288208 4.840272 2.737388 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404454 40 H 6.954117 6.157831 5.889749 4.632828 3.404753 41 H 4.485172 3.744690 4.035359 2.679222 2.147706 42 H 2.758855 4.154235 6.485827 6.219356 7.373309 43 H 3.083151 4.120393 6.095773 6.160567 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912505 13.227527 13.597625 12.712116 11.339844 33 H 11.050666 12.175305 12.169582 11.034317 9.786190 34 H 6.959045 8.217522 8.618597 7.865025 6.539940 35 H 8.147970 8.965634 8.753243 7.673200 6.706143 36 H 6.255365 7.325713 7.328353 6.259481 4.971786 37 H 2.922500 4.252459 5.282270 5.303551 4.304195 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613632 9.736372 9.784407 8.718196 7.450013 43 H 8.519360 9.748356 10.033725 9.152576 7.834487 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458346 4.167037 0.000000 34 H 10.004905 5.503891 6.081091 0.000000 35 H 9.854923 7.875645 6.994368 4.191258 0.000000 36 H 8.646515 6.864670 4.863684 3.962579 5.180590 37 H 6.621872 9.745307 9.770697 5.004183 7.561216 38 H 4.582916 11.781669 11.257148 6.904008 8.592435 39 H 2.675718 14.045225 13.147574 9.022977 9.919984 40 H 2.676319 13.173728 11.220535 8.445988 7.759901 41 H 4.595836 10.704754 8.914427 6.102839 5.947775 42 H 11.093340 5.195741 2.573333 4.785471 6.273268 43 H 11.398823 4.810917 3.530605 4.753727 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591551 2.279674 0.000000 39 H 8.314375 4.705802 2.453754 0.000000 40 H 6.591413 6.321139 4.956601 4.303256 0.000000 41 H 4.195583 4.776337 4.296312 4.955367 2.475281 42 H 2.491678 7.491125 8.824384 10.690384 8.998605 43 H 3.228082 6.971479 8.519716 10.598522 9.611496 41 42 43 41 H 0.000000 42 H 6.658537 0.000000 43 H 7.237177 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9207966473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8866472756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000035 0.000034 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2495 1743. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001144 -0.000000281 -0.000000186 2 9 -0.000000360 -0.000001701 0.000000087 3 9 -0.000001387 0.000001158 0.000000300 4 8 0.000001004 0.000000247 -0.000000435 5 1 0.000001050 0.000000734 -0.000000002 6 7 0.000000391 0.000002079 -0.000000670 7 7 0.000000845 0.000001657 0.000000308 8 7 0.000000325 0.000001453 -0.000000282 9 7 -0.000000002 -0.000000034 0.000000104 10 7 -0.000000822 -0.000001921 0.000000192 11 6 0.000000638 0.000001849 0.000000232 12 6 -0.000000724 0.000001874 0.000000221 13 6 0.000000312 0.000001561 -0.000000175 14 6 0.000000895 0.000001821 0.000000085 15 6 -0.000000606 -0.000000165 -0.000000166 16 6 0.000000199 -0.000000311 0.000000043 17 6 -0.000000396 -0.000000896 -0.000000026 18 6 -0.000001625 -0.000001077 0.000000109 19 6 -0.000000960 0.000000034 0.000000156 20 6 -0.000000980 0.000000288 -0.000000041 21 6 -0.000000200 0.000000450 0.000000236 22 6 0.000000620 -0.000000022 -0.000000048 23 6 0.000001275 -0.000000729 -0.000000087 24 6 0.000000543 -0.000000562 -0.000000059 25 6 0.000000215 -0.000000809 -0.000000041 26 6 0.000000641 -0.000001291 -0.000000079 27 6 0.000000322 -0.000001666 0.000000043 28 6 -0.000000257 -0.000001443 0.000000005 29 6 -0.000000792 -0.000000925 0.000000073 30 6 -0.000000515 -0.000000863 0.000000033 31 6 -0.000000994 -0.000001701 0.000000120 32 1 0.000001003 0.000001472 -0.000000112 33 1 -0.000000781 0.000002346 0.000000008 34 1 0.000000582 -0.000000576 -0.000000008 35 1 -0.000001648 -0.000001311 0.000000214 36 1 -0.000000495 0.000000959 -0.000000087 37 1 0.000001703 -0.000001057 -0.000000193 38 1 0.000001204 -0.000001210 -0.000000080 39 1 0.000000721 -0.000001767 -0.000000064 40 1 -0.000001420 -0.000001052 0.000000155 41 1 -0.000000924 -0.000000535 0.000000144 42 1 -0.000000327 0.000001858 0.000000040 43 1 0.000000584 0.000002065 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000899 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 0.000000102 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.37D-11 DEPred=-6.37D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.20864589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53354 0.46646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99821 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 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-0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.086735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728654 5.240377 7.314402 2 9 0 -1.080637 8.017124 3.887050 3 9 0 3.943624 9.708290 4.068814 4 8 0 3.113790 5.632456 4.849635 5 1 0 3.281584 5.418361 3.910201 6 7 0 5.204492 7.488155 0.927149 7 7 0 4.347997 6.049859 2.433569 8 7 0 4.956666 7.084280 3.061641 9 7 0 2.067648 7.504421 8.474064 10 7 0 -0.542254 9.411729 15.372964 11 6 0 4.520736 6.341026 1.156771 12 6 0 5.456267 7.929043 2.149061 13 6 0 4.961089 7.153275 4.512935 14 6 0 3.563061 6.915936 5.054264 15 6 0 2.450679 8.030461 4.956290 16 6 0 1.092903 7.559641 4.618238 17 6 0 0.153877 8.435560 4.211396 18 6 0 0.396622 9.854072 4.352639 19 6 0 1.686391 10.264979 4.332937 20 6 0 2.694091 9.394446 4.473629 21 6 0 3.120430 7.537255 6.307380 22 6 0 2.339130 6.871193 7.369671 23 6 0 1.068079 5.464909 8.880168 24 6 0 1.346616 6.719934 9.346404 25 6 0 0.942620 7.281764 10.650059 26 6 0 0.409656 6.470469 11.659758 27 6 0 0.024027 7.013113 12.874834 28 6 0 0.173758 8.386762 13.098836 29 6 0 0.711740 9.207174 12.101239 30 6 0 1.091758 8.653226 10.888891 31 6 0 -0.222129 8.953571 14.356536 32 1 0 4.140526 5.702653 0.372651 33 1 0 5.982667 8.833414 2.414473 34 1 0 0.856270 6.508239 4.715158 35 1 0 -0.442566 10.492146 4.624883 36 1 0 3.766624 8.309340 6.712135 37 1 0 0.510251 4.672834 9.357721 38 1 0 0.302028 5.402376 11.507433 39 1 0 -0.386328 6.377717 13.651210 40 1 0 0.828366 10.270512 12.276918 41 1 0 1.508740 9.282374 10.111811 42 1 0 5.361601 8.118903 4.807336 43 1 0 5.603856 6.362629 4.907847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229644 0.000000 3 F 5.949974 5.304364 0.000000 4 O 2.854367 4.920003 4.232108 0.000000 5 H 3.745912 5.077704 4.343610 0.978021 0.000000 6 N 7.611240 6.967329 4.048315 4.816695 4.108555 7 N 5.598103 5.954226 4.027613 2.744971 1.927815 8 N 5.648542 6.164457 2.987655 2.949730 2.510227 9 N 2.566248 5.587061 5.270915 4.211313 5.162763 10 N 9.354015 11.582788 12.165313 11.763928 12.726493 11 C 6.850079 6.452838 4.489045 4.014824 3.157244 12 C 6.914100 6.764575 3.023121 4.249071 3.759572 13 C 4.685727 6.135178 2.785782 2.416355 2.488765 14 C 3.358686 4.913139 2.985496 1.375151 1.905476 15 C 3.723786 3.689668 2.414872 2.490285 2.933900 16 C 3.612819 2.338419 3.611810 2.802065 3.142725 17 C 4.724168 1.343247 4.000295 4.126236 4.356232 18 C 5.642032 2.402799 3.561325 5.045003 5.309829 19 C 5.842735 3.592786 2.339821 4.874907 5.119868 20 C 5.124290 4.060747 1.350447 3.803959 4.058553 21 C 2.868237 4.872087 3.225247 2.398609 3.203459 22 C 1.742211 5.013642 4.638877 2.912929 3.868704 23 C 1.714175 6.005165 7.030233 4.523075 5.440803 24 C 2.542454 6.113821 6.597552 4.952419 5.915276 25 C 3.988949 7.097366 7.629341 6.409300 7.373514 26 C 4.704784 8.064000 8.977463 7.375119 8.331298 27 C 6.080028 9.110904 10.008657 8.709574 9.670551 28 C 6.765878 9.304146 9.874189 9.180376 10.144012 29 C 6.299476 8.491274 8.672718 8.434111 9.383619 30 C 4.982985 7.358648 7.467245 7.048850 7.997612 31 C 8.196646 10.546284 11.124762 10.608456 11.571501 32 H 7.363337 6.705842 5.453946 4.593745 3.651420 33 H 7.417268 7.261204 2.767662 4.940305 4.603873 34 H 3.020695 2.591158 4.493311 2.425176 2.778118 35 H 6.287192 2.660313 4.490245 6.026174 6.334300 36 H 3.732905 5.618045 2.995920 3.325779 4.055102 37 H 2.445764 6.606318 8.069474 5.293594 6.157237 38 H 4.432044 8.174283 9.334623 7.230853 8.160634 39 H 6.776564 9.925147 11.030119 9.501262 10.452808 40 H 7.123155 8.894488 8.797380 9.049821 9.978156 41 H 4.920528 6.859546 6.529003 6.602165 7.518878 42 H 5.269687 6.508434 2.254379 3.352144 3.524805 43 H 4.697675 6.961452 3.828028 2.595567 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618408 6.149574 0.000000 10 N 15.665465 14.235331 13.682975 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400104 12 C 1.323194 2.200122 1.340159 7.188094 14.596308 13 C 3.609606 2.432524 1.452940 4.917910 12.382553 14 C 4.478260 2.869540 2.437421 3.778571 11.382361 15 C 4.910352 3.726489 3.280994 3.577452 10.925779 16 C 5.525796 4.200936 4.192568 3.977507 11.034857 17 C 6.098572 5.142264 5.120027 4.764438 11.225778 18 C 6.359809 5.811044 5.489301 5.029844 11.069088 19 C 5.629137 5.334696 4.735793 4.991490 11.295003 20 C 4.744849 4.252472 3.528431 4.468568 11.369684 21 C 5.769975 4.327318 3.756563 2.409138 9.955587 22 C 7.077926 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256630 7.183225 2.307308 7.767043 24 C 9.292860 7.566015 7.256960 1.377057 6.865348 25 C 10.617963 8.979137 8.586947 2.459720 5.389567 26 C 11.798942 10.040419 9.745752 3.737197 4.831670 27 C 13.031119 11.342160 10.983385 4.876941 3.509228 28 C 13.200975 11.689025 11.194550 5.074826 2.595166 29 C 12.165531 10.800688 10.209819 4.230160 3.509776 30 C 10.840124 9.427252 8.869326 2.846666 4.832414 31 C 14.558300 13.094837 12.565382 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146053 33 H 2.151142 3.228110 2.128609 7.335682 14.520039 34 H 5.849469 4.196179 4.458608 4.072983 11.134404 35 H 7.388266 6.890955 6.573354 5.481228 10.802707 36 H 6.017298 4.873333 4.030270 2.576588 9.736100 37 H 10.051691 8.035446 8.076280 3.350257 7.729685 38 H 11.845972 9.956110 9.789069 4.091130 5.632943 39 H 13.942456 12.180181 11.882163 5.839033 3.491987 40 H 12.478351 11.273564 10.588497 4.863001 3.493080 41 H 10.061602 8.801473 8.150135 2.481070 5.648277 42 H 3.934257 3.308037 2.069268 4.967153 12.172074 43 H 4.155991 2.792321 2.085213 5.150374 12.513606 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644962 4.113925 2.695955 1.577706 0.000000 16 C 5.021635 5.027150 3.890898 2.589625 1.476316 17 C 5.726017 5.711841 4.984422 3.826515 2.448321 18 C 6.289943 5.844784 5.306068 4.376215 2.812313 19 C 5.789555 4.943468 4.520923 3.906187 2.442494 20 C 4.864315 3.896234 3.188051 2.689844 1.467197 21 C 5.469972 4.785525 2.599134 1.467058 1.586588 22 C 6.606104 6.171739 3.887824 2.619373 2.679693 23 C 8.505250 8.404519 6.089239 4.792489 4.887787 24 C 8.791400 8.375734 6.051002 4.834616 4.712700 25 C 10.188740 9.646706 7.336818 6.189787 5.937491 26 C 11.279649 10.865039 8.500520 7.333141 7.178846 27 C 12.569212 12.057793 9.711621 8.584609 8.344278 28 C 12.872225 12.166017 9.907458 8.852448 8.462409 29 C 11.937531 11.099099 8.936320 7.939751 7.447071 30 C 10.574418 9.795816 7.607522 6.570265 6.118027 31 C 14.267234 13.502455 11.269574 10.247530 9.816347 32 H 1.080243 3.137454 4.463136 4.870629 5.411471 33 H 3.151358 1.079550 2.875767 4.061985 4.424987 34 H 5.110616 5.455594 4.160109 2.758247 2.217531 35 H 7.341251 6.891692 6.352958 5.386900 3.813213 36 H 5.941802 4.880692 2.756757 2.175212 2.211894 37 H 9.280218 9.329027 7.030967 5.733315 5.866133 38 H 11.216719 10.978586 8.584609 7.387056 7.378416 39 H 13.423548 12.993920 10.616234 9.476013 9.294182 40 H 12.358484 11.378639 9.331452 8.420122 7.825683 41 H 9.895271 8.989986 6.913695 5.949709 5.388314 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904380 3.175899 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639046 3.741729 4.075265 3.659969 2.644535 22 C 3.097971 4.146960 4.666196 4.600609 3.857442 23 C 4.748954 5.608740 6.341461 6.640805 6.123950 24 C 4.808849 5.543853 5.971851 6.149606 5.719497 25 C 6.040088 6.588607 6.824396 7.025582 6.758651 26 C 7.157941 7.707470 8.052511 8.349292 8.087566 27 C 8.343414 8.780397 8.990978 9.289892 9.131277 28 C 8.570267 8.887596 8.871224 9.091575 9.042217 29 C 7.671698 7.947089 7.781939 7.900343 7.883223 30 C 6.365298 6.746550 6.681903 6.777306 6.653755 31 C 9.925059 10.165313 10.063385 10.287604 10.313610 32 H 5.546298 6.172367 6.862317 6.520848 5.704344 33 H 5.512611 6.112448 6.000178 4.918117 3.920410 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395631 4.394352 3.716514 2.709001 37 H 5.579949 6.385121 7.204789 7.609458 7.135624 38 H 7.262251 7.902804 8.427196 8.776946 8.434038 39 H 9.229282 9.676602 9.957986 10.307143 10.139903 40 H 8.128602 8.299074 7.946950 7.990186 8.070919 41 H 5.772354 6.112908 5.893361 5.864509 5.762526 42 H 4.309329 5.251267 5.279070 4.282274 2.975564 43 H 4.676046 5.872338 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137207 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295027 7.319071 9.048442 9.453520 10.878663 33 H 5.002715 6.455979 8.792339 8.602991 9.779293 34 H 2.953043 3.062197 4.298920 4.661941 5.985720 35 H 4.925151 5.327569 6.757411 6.302660 6.966207 36 H 1.085130 2.130343 4.480324 3.914336 4.953601 37 H 4.931788 3.482804 1.080099 2.211391 2.943399 38 H 6.288216 4.840278 2.737384 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154236 6.485829 6.219354 7.373304 43 H 3.083155 4.120394 6.095778 6.160564 7.452847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597627 12.712121 11.339849 33 H 11.050668 12.175305 12.169574 11.034301 9.786175 34 H 6.959049 8.217532 8.618626 7.865070 6.539985 35 H 8.147983 8.965661 8.753306 7.673296 6.706234 36 H 6.255370 7.325715 7.328344 6.259462 4.971766 37 H 2.922497 4.252458 5.282275 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736375 9.784398 8.718174 7.449991 43 H 8.519369 9.748359 10.033712 9.152547 7.834459 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004937 5.503878 6.081081 0.000000 35 H 9.854993 7.875624 6.994350 4.191257 0.000000 36 H 8.646506 6.864668 4.863682 3.962580 5.180593 37 H 6.621876 9.745302 9.770695 5.004182 7.561218 38 H 4.582916 11.781664 11.257159 6.903993 8.592420 39 H 2.675719 14.045222 13.147578 9.022977 9.919993 40 H 2.676319 13.173735 11.220512 8.446046 7.760027 41 H 4.595836 10.704762 8.914404 6.102901 5.947901 42 H 11.093329 5.195741 2.573333 4.785472 6.273271 43 H 11.398807 4.810915 3.530608 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279660 0.000000 39 H 8.314382 4.705797 2.453753 0.000000 40 H 6.591386 6.321148 4.956601 4.303256 0.000000 41 H 4.195549 4.776347 4.296313 4.955367 2.475281 42 H 2.491681 7.491128 8.824405 10.690395 8.998572 43 H 3.228089 6.971485 8.519742 10.598534 9.611455 41 42 43 41 H 0.000000 42 H 6.658503 0.000000 43 H 7.237135 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259068 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204718582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863224952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000017 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000000247 -0.000000090 2 9 -0.000000325 -0.000001656 0.000000032 3 9 -0.000001273 0.000001138 0.000000124 4 8 0.000001029 0.000000555 -0.000000115 5 1 0.000001157 0.000000769 -0.000000127 6 7 -0.000000020 0.000002024 -0.000000106 7 7 0.000000871 0.000001533 -0.000000051 8 7 0.000000240 0.000001710 -0.000000082 9 7 0.000000064 -0.000000132 -0.000000014 10 7 -0.000000936 -0.000001962 0.000000102 11 6 0.000000668 0.000001591 -0.000000105 12 6 -0.000000252 0.000002065 0.000000092 13 6 0.000000250 0.000001648 -0.000000084 14 6 0.000000537 0.000001164 0.000000003 15 6 -0.000000466 0.000000104 -0.000000027 16 6 0.000000059 -0.000000443 -0.000000020 17 6 -0.000000361 -0.000001026 0.000000097 18 6 -0.000001362 -0.000000881 0.000000113 19 6 -0.000001456 -0.000000045 0.000000150 20 6 -0.000000913 0.000000335 0.000000106 21 6 -0.000000065 0.000000590 -0.000000014 22 6 0.000000409 0.000000063 -0.000000041 23 6 0.000001114 -0.000000728 -0.000000094 24 6 0.000000573 -0.000000587 -0.000000062 25 6 0.000000199 -0.000000901 0.000000009 26 6 0.000000620 -0.000001232 -0.000000026 27 6 0.000000367 -0.000001595 -0.000000044 28 6 -0.000000380 -0.000001430 0.000000044 29 6 -0.000000837 -0.000001058 0.000000043 30 6 -0.000000527 -0.000000754 0.000000090 31 6 -0.000000725 -0.000001686 0.000000150 32 1 0.000000989 0.000001443 -0.000000119 33 1 -0.000000723 0.000002356 0.000000019 34 1 0.000000584 -0.000000565 -0.000000043 35 1 -0.000001654 -0.000001322 0.000000175 36 1 -0.000000427 0.000000902 0.000000009 37 1 0.000001659 -0.000001056 -0.000000145 38 1 0.000001267 -0.000001266 -0.000000087 39 1 0.000000748 -0.000001778 -0.000000033 40 1 -0.000001463 -0.000001019 0.000000148 41 1 -0.000000935 -0.000000536 0.000000105 42 1 -0.000000307 0.000001876 0.000000010 43 1 0.000000632 0.000002041 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000026 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities 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= -4.37D-11 DEPred=-4.09D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.39824555D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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0.00000 0.00000 -0.00702 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.149193D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728647 5.240380 7.314401 2 9 0 -1.080635 8.017119 3.887033 3 9 0 3.943624 9.708292 4.068820 4 8 0 3.113789 5.632457 4.849636 5 1 0 3.281586 5.418361 3.910204 6 7 0 5.204493 7.488155 0.927152 7 7 0 4.348001 6.049858 2.433572 8 7 0 4.956667 7.084281 3.061644 9 7 0 2.067644 7.504423 8.474064 10 7 0 -0.542240 9.411725 15.372972 11 6 0 4.520740 6.341025 1.156775 12 6 0 5.456266 7.929045 2.149065 13 6 0 4.961088 7.153277 4.512938 14 6 0 3.563059 6.915938 5.054266 15 6 0 2.450677 8.030462 4.956288 16 6 0 1.092902 7.559640 4.618232 17 6 0 0.153877 8.435557 4.211383 18 6 0 0.396620 9.854069 4.352623 19 6 0 1.686389 10.264979 4.332927 20 6 0 2.694089 9.394447 4.473628 21 6 0 3.120425 7.537258 6.307380 22 6 0 2.339125 6.871196 7.369671 23 6 0 1.068074 5.464911 8.880167 24 6 0 1.346612 6.719935 9.346405 25 6 0 0.942619 7.281764 10.650061 26 6 0 0.409653 6.470469 11.659758 27 6 0 0.024027 7.013112 12.874836 28 6 0 0.173764 8.386760 13.098840 29 6 0 0.711748 9.207172 12.101245 30 6 0 1.091762 8.653225 10.888895 31 6 0 -0.222119 8.953568 14.356543 32 1 0 4.140532 5.702650 0.372655 33 1 0 5.982664 8.833418 2.414476 34 1 0 0.856269 6.508239 4.715153 35 1 0 -0.442570 10.492143 4.624861 36 1 0 3.766618 8.309343 6.712135 37 1 0 0.510246 4.672835 9.357721 38 1 0 0.302020 5.402377 11.507432 39 1 0 -0.386329 6.377716 13.651212 40 1 0 0.828377 10.270510 12.276925 41 1 0 1.508746 9.282373 10.111816 42 1 0 5.361600 8.118905 4.807339 43 1 0 5.603854 6.362631 4.907852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229646 0.000000 3 F 5.949971 5.304365 0.000000 4 O 2.854367 4.920001 4.232107 0.000000 5 H 3.745912 5.077701 4.343612 0.978021 0.000000 6 N 7.611238 6.967318 4.048318 4.816694 4.108554 7 N 5.598103 5.954221 4.027617 2.744971 1.927815 8 N 5.648542 6.164451 2.987657 2.949730 2.510227 9 N 2.566248 5.587071 5.270912 4.211312 5.162763 10 N 9.354016 11.582815 12.165310 11.763928 12.726494 11 C 6.850078 6.452829 4.489049 4.014823 3.157243 12 C 6.914099 6.764566 3.023122 4.249070 3.759571 13 C 4.685727 6.135176 2.785781 2.416355 2.488764 14 C 3.358686 4.913138 2.985494 1.375151 1.905476 15 C 3.723786 3.689667 2.414872 2.490285 2.933901 16 C 3.612820 2.338419 3.611811 2.802065 3.142724 17 C 4.724169 1.343247 4.000295 4.126235 4.356230 18 C 5.642035 2.402799 3.561325 5.045002 5.309828 19 C 5.842736 3.592787 2.339821 4.874907 5.119868 20 C 5.124290 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872089 3.225244 2.398609 3.203459 22 C 1.742211 5.013647 4.638874 2.912928 3.868704 23 C 1.714175 6.005173 7.030230 4.523075 5.440803 24 C 2.542454 6.113833 6.597549 4.952418 5.915276 25 C 3.988949 7.097383 7.629338 6.409299 7.373514 26 C 4.704784 8.064016 8.977460 7.375119 8.331298 27 C 6.080028 9.110923 10.008654 8.709573 9.670550 28 C 6.765878 9.304169 9.874186 9.180376 10.144013 29 C 6.299476 8.491298 8.672715 8.434110 9.383619 30 C 4.982986 7.358670 7.467242 7.048850 7.997612 31 C 8.196647 10.546309 11.124759 10.608456 11.571501 32 H 7.363336 6.705833 5.453951 4.593745 3.651419 33 H 7.417267 7.261195 2.767660 4.940303 4.603872 34 H 3.020695 2.591158 4.493312 2.425175 2.778117 35 H 6.287196 2.660313 4.490245 6.026174 6.334298 36 H 3.732906 5.618047 2.995914 3.325779 4.055102 37 H 2.445764 6.606327 8.069472 5.293594 6.157237 38 H 4.432044 8.174295 9.334620 7.230852 8.160633 39 H 6.776564 9.925165 11.030116 9.501261 10.452808 40 H 7.123155 8.894515 8.797377 9.049821 9.978157 41 H 4.920528 6.859569 6.529000 6.602165 7.518879 42 H 5.269688 6.508434 2.254377 3.352144 3.524805 43 H 4.697676 6.961450 3.828026 2.595567 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618408 6.149573 0.000000 10 N 15.665464 14.235332 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400105 12 C 1.323194 2.200122 1.340159 7.188093 14.596305 13 C 3.609606 2.432523 1.452940 4.917910 12.382549 14 C 4.478259 2.869540 2.437421 3.778571 11.382360 15 C 4.910350 3.726490 3.280994 3.577454 10.925783 16 C 5.525791 4.200934 4.192566 3.977512 11.034869 17 C 6.098562 5.142261 5.120023 4.764447 11.225798 18 C 6.359799 5.811041 5.489297 5.029854 11.069110 19 C 5.629130 5.334695 4.735791 4.991496 11.295017 20 C 4.744846 4.252473 3.528430 4.468569 11.369689 21 C 5.769974 4.327318 3.756563 2.409138 9.955587 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183225 2.307308 7.767043 24 C 9.292859 7.566015 7.256959 1.377057 6.865348 25 C 10.617962 8.979137 8.586946 2.459720 5.389567 26 C 11.798941 10.040419 9.745751 3.737198 4.831670 27 C 13.031118 11.342160 10.983384 4.876941 3.509229 28 C 13.200974 11.689025 11.194548 5.074826 2.595166 29 C 12.165530 10.800688 10.209818 4.230160 3.509776 30 C 10.840123 9.427253 8.869325 2.846665 4.832414 31 C 14.558300 13.094837 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146055 33 H 2.151143 3.228110 2.128609 7.335680 14.520035 34 H 5.849465 4.196179 4.458607 4.072986 11.134413 35 H 7.388255 6.890952 6.573350 5.481242 10.802737 36 H 6.017297 4.873333 4.030270 2.576587 9.736098 37 H 10.051690 8.035445 8.076280 3.350257 7.729686 38 H 11.845971 9.956110 9.789068 4.091130 5.632943 39 H 13.942455 12.180181 11.882162 5.839033 3.491987 40 H 12.478351 11.273564 10.588495 4.863001 3.493080 41 H 10.061601 8.801474 8.150134 2.481070 5.648277 42 H 3.934257 3.308037 2.069268 4.967152 12.172070 43 H 4.155991 2.792320 2.085212 5.150373 12.513600 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612591 1.517844 0.000000 15 C 4.644961 4.113922 2.695955 1.577707 0.000000 16 C 5.021632 5.027146 3.890897 2.589624 1.476315 17 C 5.726010 5.711833 4.984420 3.826515 2.448320 18 C 6.289936 5.844776 5.306067 4.376215 2.812313 19 C 5.789551 4.943462 4.520923 3.906187 2.442495 20 C 4.864314 3.896231 3.188051 2.689843 1.467197 21 C 5.469971 4.785523 2.599134 1.467058 1.586588 22 C 6.606103 6.171737 3.887825 2.619373 2.679693 23 C 8.505250 8.404518 6.089238 4.792489 4.887788 24 C 8.791399 8.375733 6.051001 4.834616 4.712702 25 C 10.188740 9.646705 7.336816 6.189786 5.937494 26 C 11.279648 10.865038 8.500519 7.333140 7.178849 27 C 12.569212 12.057791 9.711619 8.584609 8.344281 28 C 12.872225 12.166015 9.907455 8.852447 8.462413 29 C 11.937531 11.099097 8.936317 7.939751 7.447075 30 C 10.574419 9.795814 7.607519 6.570265 6.118031 31 C 14.267234 13.502453 11.269571 10.247530 9.816351 32 H 1.080243 3.137455 4.463135 4.870629 5.411470 33 H 3.151358 1.079550 2.875767 4.061983 4.424984 34 H 5.110613 5.455591 4.160108 2.758247 2.217531 35 H 7.341243 6.891684 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756758 2.175212 2.211894 37 H 9.280217 9.329026 7.030967 5.733315 5.866134 38 H 11.216718 10.978585 8.584608 7.387056 7.378417 39 H 13.423547 12.993918 10.616233 9.476013 9.294184 40 H 12.358485 11.378637 9.331449 8.420122 7.825688 41 H 9.895272 8.989984 6.913693 5.949709 5.388319 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741731 4.075267 3.659971 2.644534 22 C 3.097973 4.146964 4.666201 4.600613 3.857442 23 C 4.748957 5.608746 6.341468 6.640810 6.123950 24 C 4.808855 5.543863 5.971862 6.149613 5.719498 25 C 6.040095 6.588620 6.824411 7.025592 6.758654 26 C 7.157947 7.707482 8.052524 8.349300 8.087569 27 C 8.343422 8.780411 8.990994 9.289903 9.131281 28 C 8.570277 8.887613 8.871244 9.091588 9.042221 29 C 7.671709 7.947108 7.781961 7.900357 7.883229 30 C 6.365308 6.746567 6.681923 6.777319 6.653760 31 C 9.925070 10.165332 10.063406 10.287618 10.313615 32 H 5.546295 6.172360 6.862311 6.520844 5.704344 33 H 5.512606 6.112440 6.000169 4.918109 3.920406 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395632 4.394355 3.716516 2.709000 37 H 5.579953 6.385128 7.204797 7.609463 7.135625 38 H 7.262255 7.902813 8.427206 8.776953 8.434039 39 H 9.229289 9.676616 9.958001 10.307153 10.139906 40 H 8.128614 8.299095 7.946974 7.990202 8.070925 41 H 5.772365 6.112927 5.893383 5.864523 5.762531 42 H 4.309329 5.251267 5.279071 4.282274 2.975565 43 H 4.676045 5.872336 6.293942 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620122 5.705394 4.229604 32 H 6.295027 7.319071 9.048441 9.453520 10.878663 33 H 5.002713 6.455978 8.792337 8.602989 9.779291 34 H 2.953043 3.062198 4.298923 4.661946 5.985727 35 H 4.925155 5.327576 6.757421 6.302674 6.966227 36 H 1.085130 2.130342 4.480323 3.914336 4.953600 37 H 4.931787 3.482804 1.080099 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889754 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758858 4.154236 6.485829 6.219354 7.373303 43 H 3.083155 4.120394 6.095777 6.160562 7.452844 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227526 13.597628 12.712122 11.339850 33 H 11.050666 12.175302 12.169571 11.034298 9.786172 34 H 6.959054 8.217539 8.618635 7.865080 6.539993 35 H 8.148002 8.965682 8.753333 7.673325 6.706260 36 H 6.255370 7.325714 7.328342 6.259459 4.971764 37 H 2.922497 4.252459 5.282276 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736373 9.784395 8.718171 7.449989 43 H 8.519366 9.748355 10.033707 9.152542 7.834454 31 32 33 34 35 31 C 0.000000 32 H 15.005010 0.000000 33 H 13.458333 4.167036 0.000000 34 H 10.004946 5.503875 6.081077 0.000000 35 H 9.855021 7.875616 6.994340 4.191257 0.000000 36 H 8.646503 6.864668 4.863680 3.962580 5.180597 37 H 6.621877 9.745301 9.770693 5.004185 7.561228 38 H 4.582916 11.781663 11.257158 6.903997 8.592434 39 H 2.675719 14.045222 13.147576 9.022983 9.920014 40 H 2.676319 13.173738 11.220508 8.446056 7.760059 41 H 4.595836 10.704764 8.914401 6.102910 5.947929 42 H 11.093325 5.195741 2.573333 4.785473 6.273272 43 H 11.398802 4.810914 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591568 2.279659 0.000000 39 H 8.314381 4.705798 2.453753 0.000000 40 H 6.591383 6.321149 4.956601 4.303256 0.000000 41 H 4.195546 4.776348 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824404 10.690393 8.998568 43 H 3.228090 6.971484 8.519741 10.598531 9.611449 41 42 43 41 H 0.000000 42 H 6.658499 0.000000 43 H 7.237130 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202586548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861092967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2702 2501. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001379 -0.000000225 -0.000000092 2 9 -0.000000323 -0.000001622 0.000000084 3 9 -0.000001274 0.000001152 0.000000059 4 8 0.000001016 0.000000582 -0.000000076 5 1 0.000001157 0.000000777 -0.000000152 6 7 -0.000000044 0.000002029 -0.000000066 7 7 0.000000773 0.000001549 -0.000000075 8 7 0.000000252 0.000001702 -0.000000029 9 7 0.000000090 -0.000000149 -0.000000006 10 7 -0.000000982 -0.000001971 0.000000052 11 6 0.000000698 0.000001617 -0.000000126 12 6 -0.000000182 0.000002034 0.000000008 13 6 0.000000290 0.000001658 -0.000000054 14 6 0.000000472 0.000001077 -0.000000027 15 6 -0.000000404 0.000000113 -0.000000021 16 6 0.000000067 -0.000000465 -0.000000042 17 6 -0.000000429 -0.000001048 0.000000068 18 6 -0.000001382 -0.000000841 0.000000182 19 6 -0.000001424 -0.000000046 0.000000199 20 6 -0.000000916 0.000000337 0.000000021 21 6 -0.000000057 0.000000599 -0.000000008 22 6 0.000000445 0.000000073 -0.000000070 23 6 0.000001126 -0.000000728 -0.000000070 24 6 0.000000525 -0.000000598 -0.000000035 25 6 0.000000225 -0.000000916 0.000000016 26 6 0.000000689 -0.000001234 -0.000000015 27 6 0.000000381 -0.000001657 -0.000000074 28 6 -0.000000398 -0.000001431 0.000000003 29 6 -0.000000842 -0.000001036 -0.000000017 30 6 -0.000000566 -0.000000758 0.000000076 31 6 -0.000000706 -0.000001636 0.000000264 32 1 0.000000984 0.000001458 -0.000000111 33 1 -0.000000722 0.000002348 0.000000018 34 1 0.000000582 -0.000000594 -0.000000042 35 1 -0.000001651 -0.000001334 0.000000198 36 1 -0.000000419 0.000000906 0.000000028 37 1 0.000001644 -0.000001047 -0.000000139 38 1 0.000001264 -0.000001267 -0.000000090 39 1 0.000000725 -0.000001776 -0.000000027 40 1 -0.000001468 -0.000001010 0.000000156 41 1 -0.000000927 -0.000000535 0.000000112 42 1 -0.000000311 0.000001880 0.000000011 43 1 0.000000643 0.000002034 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000055 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.45942250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 -0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00396 -0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 0.00000 0.00000 -0.00000 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-0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000055 0.000004 NO Predicted change in Energy=-3.279937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728701 5.240358 7.314415 2 9 0 -1.080645 8.017169 3.887149 3 9 0 3.943635 9.708277 4.068790 4 8 0 3.113786 5.632449 4.849625 5 1 0 3.281561 5.418362 3.910186 6 7 0 5.204483 7.488149 0.927128 7 7 0 4.347957 6.049869 2.433544 8 7 0 4.956657 7.084270 3.061619 9 7 0 2.067672 7.504412 8.474063 10 7 0 -0.542348 9.411751 15.372912 11 6 0 4.520698 6.341038 1.156747 12 6 0 5.456278 7.929023 2.149042 13 6 0 4.961094 7.153256 4.512914 14 6 0 3.563069 6.915924 5.054256 15 6 0 2.450698 8.030459 4.956302 16 6 0 1.092909 7.559654 4.618275 17 6 0 0.153881 8.435587 4.211469 18 6 0 0.396644 9.854096 4.352724 19 6 0 1.686417 10.264988 4.332991 20 6 0 2.694113 9.394445 4.473645 21 6 0 3.120461 7.537240 6.307382 22 6 0 2.339163 6.871180 7.369676 23 6 0 1.068117 5.464895 8.880177 24 6 0 1.346641 6.719924 9.346405 25 6 0 0.942628 7.281761 10.650051 26 6 0 0.409698 6.470462 11.659765 27 6 0 0.024045 7.013113 12.874830 28 6 0 0.173717 8.386772 13.098806 29 6 0 0.711667 9.207189 12.101195 30 6 0 1.091710 8.653234 10.888858 31 6 0 -0.222197 8.953589 14.356495 32 1 0 4.140465 5.702680 0.372625 33 1 0 5.982705 8.833379 2.414455 34 1 0 0.856269 6.508254 4.715188 35 1 0 -0.442529 10.492175 4.625000 36 1 0 3.766667 8.309316 6.712134 37 1 0 0.510289 4.672820 9.357732 38 1 0 0.302117 5.402361 11.507460 39 1 0 -0.386284 6.377714 13.651218 40 1 0 0.828247 10.270535 12.276854 41 1 0 1.508666 9.282384 10.111766 42 1 0 5.361616 8.118880 4.807316 43 1 0 5.603859 6.362603 4.907815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229652 0.000000 3 F 5.949985 5.304360 0.000000 4 O 2.854363 4.920010 4.232107 0.000000 5 H 3.745909 5.077713 4.343601 0.978022 0.000000 6 N 7.611246 6.967383 4.048301 4.816702 4.108562 7 N 5.598099 5.954239 4.027586 2.744971 1.927816 8 N 5.648538 6.164480 2.987644 2.949732 2.510231 9 N 2.566247 5.587003 5.270929 4.211313 5.162761 10 N 9.354013 11.582633 12.165326 11.763929 12.726489 11 C 6.850082 6.452872 4.489019 4.014828 3.157248 12 C 6.914104 6.764625 3.023122 4.249079 3.759580 13 C 4.685718 6.135188 2.785785 2.416356 2.488768 14 C 3.358683 4.913142 2.985500 1.375151 1.905475 15 C 3.723794 3.689668 2.414874 2.490285 2.933895 16 C 3.612830 2.338419 3.611807 2.802068 3.142725 17 C 4.724175 1.343247 4.000291 4.126241 4.356237 18 C 5.642036 2.402799 3.561324 5.045005 5.309833 19 C 5.842738 3.592785 2.339822 4.874907 5.119867 20 C 5.124298 4.060747 1.350446 3.803958 4.058548 21 C 2.868237 4.872079 3.225261 2.398610 3.203458 22 C 1.742210 5.013619 4.638890 2.912928 3.868703 23 C 1.714175 6.005132 7.030245 4.523072 5.440800 24 C 2.542453 6.113759 6.597564 4.952417 5.915273 25 C 3.988948 7.097275 7.629353 6.409299 7.373510 26 C 4.704784 8.063931 8.977475 7.375118 8.331295 27 C 6.080027 9.110812 10.008669 8.709573 9.670547 28 C 6.765876 9.304013 9.874201 9.180376 10.144008 29 C 6.299473 8.491118 8.672730 8.434110 9.383613 30 C 4.982983 7.358508 7.467257 7.048849 7.997606 31 C 8.196644 10.546138 11.124774 10.608456 11.571496 32 H 7.363341 6.705872 5.453914 4.593748 3.651423 33 H 7.417274 7.261263 2.767684 4.940314 4.603882 34 H 3.020709 2.591160 4.493307 2.425178 2.778117 35 H 6.287192 2.660314 4.490246 6.026174 6.334303 36 H 3.732901 5.618036 2.995944 3.325780 4.055102 37 H 2.445765 6.606287 8.069486 5.293592 6.157234 38 H 4.432043 8.174252 9.334633 7.230850 8.160632 39 H 6.776563 9.925070 11.030131 9.501261 10.452806 40 H 7.123152 8.894306 8.797392 9.049822 9.978150 41 H 4.920525 6.859385 6.529014 6.602164 7.518871 42 H 5.269678 6.508439 2.254390 3.352144 3.524807 43 H 4.697660 6.961461 3.828034 2.595569 2.698133 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172887 6.618403 6.149577 0.000000 10 N 15.665471 14.235329 13.682988 7.618679 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400099 12 C 1.323194 2.200122 1.340159 7.188104 14.596326 13 C 3.609605 2.432525 1.452940 4.917917 12.382578 14 C 4.478266 2.869535 2.437422 3.778573 11.382366 15 C 4.910364 3.726478 3.280995 3.577439 10.925752 16 C 5.525823 4.200933 4.192578 3.977476 11.034788 17 C 6.098615 5.142270 5.120046 4.764388 11.225660 18 C 6.359853 5.811047 5.489318 5.029789 11.068962 19 C 5.629168 5.334691 4.735803 4.991453 11.294922 20 C 4.744861 4.252458 3.528432 4.468556 11.369653 21 C 5.769981 4.327313 3.756564 2.409139 9.955592 22 C 7.077933 5.392142 5.045397 1.301677 8.877466 23 C 9.189889 7.256626 7.183226 2.307308 7.767039 24 C 9.292865 7.566011 7.256962 1.377057 6.865348 25 C 10.617968 8.979132 8.586951 2.459720 5.389566 26 C 11.798947 10.040415 9.745753 3.737195 4.831670 27 C 13.031124 11.342157 10.983389 4.876940 3.509228 28 C 13.200980 11.689021 11.194559 5.074827 2.595166 29 C 12.165536 10.800683 10.209831 4.230164 3.509777 30 C 10.840129 9.427247 8.869337 2.846670 4.832415 31 C 14.558306 13.094833 12.565393 6.476621 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146038 33 H 2.151142 3.228110 2.128609 7.335699 14.520070 34 H 5.849492 4.196177 4.458617 4.072956 11.134339 35 H 7.388314 6.890960 6.573370 5.481160 10.802541 36 H 6.017302 4.873329 4.030270 2.576596 9.736121 37 H 10.051697 8.035442 8.076281 3.350258 7.729677 38 H 11.845975 9.956106 9.789064 4.091125 5.632943 39 H 13.942461 12.180178 11.882165 5.839031 3.491986 40 H 12.478357 11.273559 10.588513 4.863006 3.493081 41 H 10.061606 8.801467 8.150149 2.481077 5.648278 42 H 3.934256 3.308036 2.069267 4.967160 12.172105 43 H 4.155987 2.792331 2.085213 5.150385 12.513649 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054396 3.612600 1.517844 0.000000 15 C 4.644961 4.113941 2.695953 1.577705 0.000000 16 C 5.021647 5.027179 3.890901 2.589625 1.476316 17 C 5.726041 5.711884 4.984429 3.826517 2.448321 18 C 6.289966 5.844828 5.306072 4.376214 2.812312 19 C 5.789565 4.943503 4.520925 3.906185 2.442492 20 C 4.864311 3.896254 3.188052 2.689844 1.467197 21 C 5.469973 4.785533 2.599132 1.467058 1.586588 22 C 6.606105 6.171747 3.887824 2.619373 2.679690 23 C 8.505252 8.404526 6.089238 4.792488 4.887785 24 C 8.791399 8.375743 6.051007 4.834616 4.712690 25 C 10.188738 9.646717 7.336828 6.189788 5.937474 26 C 11.279648 10.865046 8.500523 7.333139 7.178836 27 C 12.569210 12.057802 9.711629 8.584610 8.344263 28 C 12.872220 12.166031 9.907476 8.852451 8.462386 29 C 11.937524 11.099117 8.936346 7.939757 7.447041 30 C 10.574412 9.795832 7.607544 6.570270 6.117999 31 C 14.267229 13.502471 11.269596 10.247535 9.816321 32 H 1.080243 3.137455 4.463137 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061996 4.425013 34 H 5.110626 5.455618 4.160111 2.758248 2.217532 35 H 7.341277 6.891738 6.352959 5.386896 3.813211 36 H 5.941802 4.880699 2.756755 2.175213 2.211895 37 H 9.280220 9.329034 7.030966 5.733314 5.866132 38 H 11.216719 10.978588 8.584601 7.387051 7.378412 39 H 13.423548 12.993928 10.616239 9.476013 9.294170 40 H 12.358476 11.378661 9.331486 8.420130 7.825648 41 H 9.895263 8.990006 6.913725 5.949716 5.388279 42 H 4.146627 2.666726 1.086057 2.177809 2.916069 43 H 3.904384 3.175891 1.092807 2.119536 3.567424 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439513 2.727805 2.346117 1.339059 0.000000 21 C 2.639043 3.741720 4.075253 3.659960 2.644536 22 C 3.097959 4.146939 4.666173 4.600594 3.857441 23 C 4.748941 5.608714 6.341435 6.640790 6.123949 24 C 4.808819 5.543803 5.971799 6.149573 5.719487 25 C 6.040044 6.588534 6.824319 7.025533 6.758633 26 C 7.157912 7.707417 8.052453 8.349255 8.087555 27 C 8.343374 8.780326 8.990902 9.289843 9.131260 28 C 8.570207 8.887494 8.871115 9.091505 9.042190 29 C 7.671624 7.946966 7.781808 7.900257 7.883189 30 C 6.365228 6.746437 6.681783 6.777228 6.653724 31 C 9.924993 10.165202 10.063266 10.287527 10.313580 32 H 5.546304 6.172386 6.862335 6.520852 5.704334 33 H 5.512649 6.112502 6.000235 4.918168 3.920446 34 H 1.082050 2.112273 3.396659 3.866300 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326627 36 H 3.477818 4.395622 4.394339 3.716506 2.709006 37 H 5.579938 6.385097 7.204765 7.609444 7.135624 38 H 7.262240 7.902779 8.427166 8.776926 8.434034 39 H 9.229250 9.676544 9.957922 10.307102 10.139889 40 H 8.128515 8.298930 7.946794 7.990084 8.070877 41 H 5.772270 6.112775 5.893218 5.864414 5.762487 42 H 4.309330 5.251270 5.279070 4.282272 2.975563 43 H 4.676049 5.872344 6.293945 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093788 4.721046 3.028332 2.508332 1.400622 27 C 7.279690 5.973830 4.409572 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270204 2.794400 29 C 6.493019 5.522043 4.950433 3.765441 2.422072 30 C 5.133342 4.137209 3.768404 2.486330 1.400069 31 C 8.829928 7.727396 6.620118 5.705393 4.229604 32 H 6.295026 7.319070 9.048441 9.453516 10.878655 33 H 5.002728 6.455992 8.792350 8.603005 9.779312 34 H 2.953042 3.062188 4.298908 4.661914 5.985681 35 H 4.925134 5.327539 6.757376 6.302592 6.966108 36 H 1.085130 2.130344 4.480325 3.914342 4.953611 37 H 4.931788 3.482805 1.080099 2.211391 2.943396 38 H 6.288210 4.840273 2.737386 2.738094 2.162764 39 H 8.220322 6.865082 5.070637 4.653123 3.404455 40 H 6.954117 6.157831 5.889749 4.632829 3.404753 41 H 4.485170 3.744689 4.035359 2.679222 2.147706 42 H 2.758855 4.154235 6.485828 6.219359 7.373316 43 H 3.083152 4.120394 6.095776 6.160573 7.452865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227520 13.597614 12.712104 11.339834 33 H 11.050680 12.175321 12.169599 11.034333 9.786204 34 H 6.959024 8.217496 8.618571 7.865002 6.539922 35 H 8.147907 8.965560 8.753163 7.673125 6.706080 36 H 6.255372 7.325721 7.328360 6.259487 4.971790 37 H 2.922498 4.252457 5.282269 5.303550 4.304195 38 H 1.084256 2.131090 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613642 9.736384 9.784420 8.718206 7.450020 43 H 8.519376 9.748375 10.033744 9.152591 7.834497 31 32 33 34 35 31 C 0.000000 32 H 15.004994 0.000000 33 H 13.458364 4.167037 0.000000 34 H 10.004877 5.503884 6.081111 0.000000 35 H 9.854836 7.875646 6.994408 4.191258 0.000000 36 H 8.646524 6.864667 4.863693 3.962579 5.180573 37 H 6.621870 9.745303 9.770705 5.004172 7.561184 38 H 4.582917 11.781666 11.257162 6.903987 8.592377 39 H 2.675719 14.045218 13.147591 9.022950 9.919908 40 H 2.676320 13.173715 11.220551 8.445966 7.759824 41 H 4.595837 10.704743 8.914439 6.102826 5.947719 42 H 11.093355 5.195740 2.573333 4.785473 6.273267 43 H 11.398846 4.810922 3.530595 4.753728 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591558 2.279670 0.000000 39 H 8.314384 4.705798 2.453754 0.000000 40 H 6.591419 6.321138 4.956602 4.303257 0.000000 41 H 4.195585 4.776338 4.296312 4.955367 2.475281 42 H 2.491679 7.491127 8.824394 10.690399 8.998615 43 H 3.228085 6.971483 8.519732 10.598544 9.611511 41 42 43 41 H 0.000000 42 H 6.658541 0.000000 43 H 7.237184 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259087 0.0643761 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9218094601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8876600641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000016 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001183 -0.000000437 -0.000000165 2 9 -0.000000232 -0.000001701 0.000000043 3 9 -0.000001270 0.000001056 0.000000233 4 8 0.000001050 0.000000336 -0.000000457 5 1 0.000001115 0.000000788 0.000000052 6 7 0.000000294 0.000002038 -0.000000358 7 7 0.000000883 0.000001361 0.000000132 8 7 0.000000366 0.000001620 -0.000000234 9 7 -0.000000052 -0.000000013 0.000000127 10 7 -0.000000838 -0.000001851 0.000000341 11 6 0.000000565 0.000001839 0.000000143 12 6 -0.000000609 0.000002074 0.000000022 13 6 0.000000137 0.000001603 -0.000000143 14 6 0.000000790 0.000001483 0.000000048 15 6 -0.000000412 -0.000000086 0.000000015 16 6 0.000000007 -0.000000358 0.000000041 17 6 -0.000000577 -0.000000826 -0.000000001 18 6 -0.000001379 -0.000000916 0.000000087 19 6 -0.000001360 -0.000000188 0.000000072 20 6 -0.000000973 0.000000607 0.000000169 21 6 0.000000041 0.000000512 0.000000072 22 6 0.000000314 -0.000000012 -0.000000027 23 6 0.000001265 -0.000000682 -0.000000179 24 6 0.000000578 -0.000000520 -0.000000061 25 6 0.000000174 -0.000000792 -0.000000084 26 6 0.000000579 -0.000001275 -0.000000064 27 6 0.000000334 -0.000001423 0.000000146 28 6 -0.000000283 -0.000001385 0.000000151 29 6 -0.000000902 -0.000001028 0.000000252 30 6 -0.000000500 -0.000000873 0.000000059 31 6 -0.000000862 -0.000001947 -0.000000345 32 1 0.000001022 0.000001451 -0.000000077 33 1 -0.000000742 0.000002332 0.000000037 34 1 0.000000575 -0.000000639 -0.000000043 35 1 -0.000001595 -0.000001360 0.000000178 36 1 -0.000000437 0.000000943 -0.000000045 37 1 0.000001752 -0.000001047 -0.000000189 38 1 0.000001247 -0.000001220 -0.000000064 39 1 0.000000762 -0.000001755 -0.000000085 40 1 -0.000001408 -0.000001086 0.000000141 41 1 -0.000000913 -0.000000543 0.000000107 42 1 -0.000000293 0.000001884 0.000000018 43 1 0.000000601 0.000002038 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000088 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities 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= 5.55D-11 DEPred=-3.28D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.22194847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42641 0.57359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.674110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728676 5.240368 7.314409 2 9 0 -1.080640 8.017139 3.887091 3 9 0 3.943629 9.708285 4.068808 4 8 0 3.113790 5.632452 4.849631 5 1 0 3.281575 5.418362 3.910195 6 7 0 5.204486 7.488155 0.927139 7 7 0 4.347978 6.049865 2.433558 8 7 0 4.956661 7.084277 3.061631 9 7 0 2.067659 7.504417 8.474064 10 7 0 -0.542297 9.411741 15.372940 11 6 0 4.520717 6.341033 1.156761 12 6 0 5.456270 7.929036 2.149052 13 6 0 4.961092 7.153268 4.512925 14 6 0 3.563066 6.915931 5.054261 15 6 0 2.450687 8.030459 4.956295 16 6 0 1.092906 7.559645 4.618254 17 6 0 0.153879 8.435569 4.211426 18 6 0 0.396631 9.854080 4.352674 19 6 0 1.686401 10.264982 4.332959 20 6 0 2.694100 9.394445 4.473637 21 6 0 3.120444 7.537249 6.307381 22 6 0 2.339146 6.871187 7.369674 23 6 0 1.068098 5.464902 8.880173 24 6 0 1.346629 6.719929 9.346406 25 6 0 0.942624 7.281762 10.650056 26 6 0 0.409669 6.470467 11.659760 27 6 0 0.024029 7.013114 12.874830 28 6 0 0.173740 8.386767 13.098823 29 6 0 0.711714 9.207180 12.101222 30 6 0 1.091744 8.653228 10.888879 31 6 0 -0.222160 8.953580 14.356518 32 1 0 4.140496 5.702667 0.372640 33 1 0 5.982682 8.833401 2.414465 34 1 0 0.856271 6.508244 4.715171 35 1 0 -0.442552 10.492155 4.624931 36 1 0 3.766642 8.309331 6.712134 37 1 0 0.510271 4.672826 9.357727 38 1 0 0.302056 5.402371 11.507442 39 1 0 -0.386320 6.377719 13.651210 40 1 0 0.828324 10.270521 12.276893 41 1 0 1.508720 9.282376 10.111796 42 1 0 5.361609 8.118894 4.807327 43 1 0 5.603858 6.362618 4.907832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229648 0.000000 3 F 5.949977 5.304363 0.000000 4 O 2.854365 4.920006 4.232107 0.000000 5 H 3.745911 5.077705 4.343606 0.978021 0.000000 6 N 7.611243 6.967348 4.048311 4.816698 4.108559 7 N 5.598101 5.954227 4.027602 2.744971 1.927815 8 N 5.648541 6.164464 2.987651 2.949731 2.510229 9 N 2.566248 5.587038 5.270918 4.211313 5.162762 10 N 9.354015 11.582722 12.165314 11.763929 12.726491 11 C 6.850080 6.452847 4.489035 4.014825 3.157245 12 C 6.914102 6.764594 3.023123 4.249074 3.759576 13 C 4.685724 6.135182 2.785783 2.416355 2.488767 14 C 3.358685 4.913140 2.985496 1.375151 1.905476 15 C 3.723789 3.689668 2.414872 2.490285 2.933897 16 C 3.612824 2.338419 3.611809 2.802066 3.142723 17 C 4.724171 1.343247 4.000294 4.126238 4.356232 18 C 5.642035 2.402799 3.561325 5.045003 5.309829 19 C 5.842737 3.592786 2.339821 4.874907 5.119867 20 C 5.124293 4.060747 1.350447 3.803958 4.058550 21 C 2.868237 4.872084 3.225251 2.398610 3.203458 22 C 1.742211 5.013633 4.638880 2.912929 3.868703 23 C 1.714175 6.005152 7.030235 4.523074 5.440802 24 C 2.542454 6.113796 6.597554 4.952418 5.915275 25 C 3.988949 7.097329 7.629343 6.409299 7.373512 26 C 4.704784 8.063969 8.977465 7.375120 8.331297 27 C 6.080028 9.110863 10.008658 8.709574 9.670549 28 C 6.765877 9.304090 9.874190 9.180376 10.144010 29 C 6.299475 8.491212 8.672719 8.434110 9.383616 30 C 4.982985 7.358593 7.467246 7.048849 7.997609 31 C 8.196646 10.546222 11.124763 10.608456 11.571499 32 H 7.363338 6.705848 5.453934 4.593746 3.651420 33 H 7.417271 7.261228 2.767673 4.940308 4.603877 34 H 3.020702 2.591159 4.493310 2.425177 2.778116 35 H 6.287193 2.660314 4.490245 6.026174 6.334299 36 H 3.732904 5.618041 2.995926 3.325780 4.055102 37 H 2.445764 6.606307 8.069477 5.293593 6.157236 38 H 4.432044 8.174265 9.334625 7.230853 8.160634 39 H 6.776564 9.925110 11.030120 9.501262 10.452808 40 H 7.123154 8.894417 8.797380 9.049821 9.978152 41 H 4.920527 6.859487 6.529003 6.602164 7.518874 42 H 5.269684 6.508437 2.254383 3.352144 3.524806 43 H 4.697669 6.961455 3.828029 2.595567 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618405 6.149575 0.000000 10 N 15.665467 14.235329 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400101 12 C 1.323194 2.200122 1.340159 7.188098 14.596315 13 C 3.609606 2.432524 1.452940 4.917914 12.382564 14 C 4.478263 2.869537 2.437422 3.778572 11.382363 15 C 4.910356 3.726482 3.280994 3.577447 10.925766 16 C 5.525805 4.200931 4.192571 3.977495 11.034828 17 C 6.098587 5.142262 5.120033 4.764418 11.225728 18 C 6.359824 5.811041 5.489306 5.029822 11.069034 19 C 5.629147 5.334691 4.735796 4.991475 11.294967 20 C 4.744853 4.252464 3.528431 4.468562 11.369668 21 C 5.769978 4.327315 3.756564 2.409138 9.955589 22 C 7.077929 5.392144 5.045397 1.301677 8.877465 23 C 9.189886 7.256627 7.183226 2.307308 7.767041 24 C 9.292862 7.566013 7.256961 1.377057 6.865348 25 C 10.617965 8.979134 8.586949 2.459720 5.389567 26 C 11.798945 10.040417 9.745754 3.737197 4.831670 27 C 13.031122 11.342159 10.983388 4.876941 3.509229 28 C 13.200977 11.689023 11.194554 5.074827 2.595166 29 C 12.165532 10.800684 10.209823 4.230161 3.509776 30 C 10.840125 9.427249 8.869330 2.846667 4.832415 31 C 14.558302 13.094835 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146045 33 H 2.151142 3.228109 2.128609 7.335690 14.520052 34 H 5.849477 4.196176 4.458611 4.072972 11.134376 35 H 7.388282 6.890953 6.573358 5.481201 10.802636 36 H 6.017300 4.873331 4.030270 2.576591 9.736109 37 H 10.051693 8.035444 8.076280 3.350257 7.729683 38 H 11.845975 9.956109 9.789069 4.091129 5.632943 39 H 13.942459 12.180180 11.882165 5.839033 3.491987 40 H 12.478352 11.273560 10.588502 4.863003 3.493080 41 H 10.061602 8.801469 8.150139 2.481072 5.648277 42 H 3.934257 3.308036 2.069267 4.967156 12.172088 43 H 4.155989 2.792325 2.085213 5.150380 12.513626 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612595 1.517844 0.000000 15 C 4.644959 4.113931 2.695954 1.577706 0.000000 16 C 5.021637 5.027161 3.890899 2.589625 1.476316 17 C 5.726022 5.711857 4.984425 3.826516 2.448320 18 C 6.289948 5.844801 5.306069 4.376214 2.812312 19 C 5.789556 4.943481 4.520924 3.906186 2.442493 20 C 4.864311 3.896242 3.188051 2.689843 1.467197 21 C 5.469971 4.785528 2.599134 1.467058 1.586588 22 C 6.606104 6.171742 3.887825 2.619374 2.679692 23 C 8.505250 8.404522 6.089239 4.792489 4.887786 24 C 8.791398 8.375738 6.051005 4.834616 4.712696 25 C 10.188738 9.646711 7.336823 6.189787 5.937484 26 C 11.279648 10.865043 8.500524 7.333141 7.178841 27 C 12.569211 12.057797 9.711627 8.584610 8.344271 28 C 12.872221 12.166023 9.907467 8.852449 8.462399 29 C 11.937526 11.099106 8.936331 7.939753 7.447058 30 C 10.574414 9.795821 7.607531 6.570266 6.118016 31 C 14.267231 13.502462 11.269584 10.247533 9.816335 32 H 1.080243 3.137454 4.463136 4.870627 5.411466 33 H 3.151358 1.079550 2.875766 4.061989 4.424998 34 H 5.110617 5.455604 4.160110 2.758248 2.217531 35 H 7.341257 6.891709 6.352958 5.386898 3.813212 36 H 5.941801 4.880695 2.756758 2.175212 2.211894 37 H 9.280218 9.329030 7.030967 5.733314 5.866133 38 H 11.216719 10.978589 8.584609 7.387056 7.378413 39 H 13.423547 12.993925 10.616239 9.476014 9.294176 40 H 12.358479 11.378647 9.331465 8.420125 7.825669 41 H 9.895266 8.989993 6.913706 5.949711 5.388301 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904382 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353787 0.000000 20 C 2.439513 2.727805 2.346116 1.339060 0.000000 21 C 2.639045 3.741726 4.075260 3.659965 2.644535 22 C 3.097967 4.146952 4.666187 4.600604 3.857441 23 C 4.748949 5.608730 6.341451 6.640799 6.123949 24 C 4.808837 5.543833 5.971830 6.149593 5.719492 25 C 6.040070 6.588577 6.824365 7.025562 6.758642 26 C 7.157927 7.707446 8.052485 8.349275 8.087560 27 C 8.343396 8.780365 8.990944 9.289870 9.131268 28 C 8.570242 8.887553 8.871178 9.091545 9.042204 29 C 7.671668 7.947040 7.781886 7.900308 7.883208 30 C 6.365271 6.746506 6.681857 6.777275 6.653741 31 C 9.925031 10.165266 10.063334 10.287570 10.313596 32 H 5.546296 6.172369 6.862319 6.520845 5.704337 33 H 5.512626 6.112470 6.000201 4.918137 3.920426 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395626 4.394346 3.716510 2.709001 37 H 5.579946 6.385113 7.204781 7.609453 7.135624 38 H 7.262244 7.902790 8.427180 8.776935 8.434034 39 H 9.229266 9.676574 9.957955 10.307123 10.139895 40 H 8.128568 8.299017 7.946889 7.990145 8.070900 41 H 5.772323 6.112859 5.893308 5.864472 5.762510 42 H 4.309330 5.251269 5.279071 4.282274 2.975564 43 H 4.676047 5.872340 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508332 1.400622 27 C 7.279691 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950435 3.765441 2.422072 30 C 5.133338 4.137208 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295025 7.319070 9.048440 9.453517 10.878658 33 H 5.002721 6.455985 8.792344 8.602997 9.779301 34 H 2.953043 3.062194 4.298915 4.661931 5.985704 35 H 4.925144 5.327557 6.757398 6.302633 6.966166 36 H 1.085130 2.130343 4.480324 3.914339 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288215 4.840277 2.737384 2.738096 2.162764 39 H 8.220324 6.865083 5.070637 4.653124 3.404455 40 H 6.954112 6.157829 5.889752 4.632829 3.404753 41 H 4.485164 3.744686 4.035363 2.679222 2.147706 42 H 2.758857 4.154236 6.485829 6.219357 7.373310 43 H 3.083154 4.120395 6.095778 6.160569 7.452856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227522 13.597620 12.712112 11.339841 33 H 11.050675 12.175313 12.169585 11.034314 9.786186 34 H 6.959037 8.217516 8.618603 7.865043 6.539960 35 H 8.147949 8.965616 8.753246 7.673228 6.706174 36 H 6.255372 7.325719 7.328351 6.259471 4.971775 37 H 2.922497 4.252458 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613643 9.736381 9.784408 8.718187 7.450002 43 H 8.519375 9.748369 10.033728 9.152566 7.834475 31 32 33 34 35 31 C 0.000000 32 H 15.005000 0.000000 33 H 13.458348 4.167036 0.000000 34 H 10.004911 5.503877 6.081094 0.000000 35 H 9.854926 7.875627 6.994373 4.191257 0.000000 36 H 8.646513 6.864667 4.863687 3.962580 5.180584 37 H 6.621874 9.745301 9.770699 5.004178 7.561205 38 H 4.582916 11.781664 11.257163 6.903988 8.592398 39 H 2.675719 14.045219 13.147586 9.022963 9.919953 40 H 2.676320 13.173724 11.220527 8.446014 7.759947 41 H 4.595836 10.704752 8.914417 6.102873 5.947833 42 H 11.093341 5.195740 2.573333 4.785474 6.273270 43 H 11.398826 4.810918 3.530603 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591566 2.279663 0.000000 39 H 8.314384 4.705797 2.453753 0.000000 40 H 6.591398 6.321145 4.956601 4.303257 0.000000 41 H 4.195561 4.776345 4.296313 4.955367 2.475281 42 H 2.491682 7.491128 8.824404 10.690400 8.998588 43 H 3.228089 6.971484 8.519743 10.598543 9.611477 41 42 43 41 H 0.000000 42 H 6.658516 0.000000 43 H 7.237153 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259077 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211024602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8869530813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000003 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2501 1722. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001358 -0.000000305 -0.000000099 2 9 -0.000000130 -0.000001629 0.000000075 3 9 -0.000001106 0.000001120 0.000000081 4 8 0.000001032 0.000000595 -0.000000114 5 1 0.000001171 0.000000793 -0.000000104 6 7 -0.000000054 0.000001943 0.000000104 7 7 0.000000752 0.000001342 -0.000000137 8 7 0.000000317 0.000001771 0.000000048 9 7 -0.000000003 -0.000000118 0.000000065 10 7 -0.000000950 -0.000001953 0.000000123 11 6 0.000000744 0.000001729 -0.000000183 12 6 -0.000000234 0.000002146 -0.000000234 13 6 0.000000167 0.000001662 0.000000012 14 6 0.000000474 0.000000971 -0.000000006 15 6 -0.000000186 0.000000131 0.000000089 16 6 -0.000000115 -0.000000503 -0.000000055 17 6 -0.000000664 -0.000000868 -0.000000001 18 6 -0.000001057 -0.000000772 0.000000129 19 6 -0.000001634 -0.000000388 0.000000204 20 6 -0.000001225 0.000000711 0.000000040 21 6 0.000000058 0.000000588 -0.000000075 22 6 0.000000348 0.000000040 -0.000000053 23 6 0.000001159 -0.000000654 -0.000000088 24 6 0.000000541 -0.000000605 -0.000000051 25 6 0.000000209 -0.000000897 -0.000000029 26 6 0.000000650 -0.000001208 -0.000000063 27 6 0.000000382 -0.000001594 -0.000000025 28 6 -0.000000386 -0.000001418 0.000000070 29 6 -0.000000854 -0.000001054 0.000000026 30 6 -0.000000549 -0.000000803 0.000000080 31 6 -0.000000704 -0.000001706 0.000000121 32 1 0.000000986 0.000001445 -0.000000081 33 1 -0.000000709 0.000002345 0.000000053 34 1 0.000000582 -0.000000694 -0.000000039 35 1 -0.000001635 -0.000001363 0.000000176 36 1 -0.000000396 0.000000917 0.000000033 37 1 0.000001673 -0.000001048 -0.000000151 38 1 0.000001282 -0.000001270 -0.000000075 39 1 0.000000759 -0.000001777 -0.000000025 40 1 -0.000001473 -0.000001018 0.000000150 41 1 -0.000000945 -0.000000536 0.000000102 42 1 -0.000000282 0.000001916 0.000000005 43 1 0.000000646 0.000002017 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000884 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 0.000000045 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities 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= -5.05D-11 DEPred=-3.67D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.71582190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79177 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R38 2.64575 0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 0.00000 0.00000 -0.00000 -0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A7 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 A8 1.94931 -0.00000 0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89031 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A19 1.87521 -0.00000 0.00000 -0.00000 -0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00396 0.00000 0.00000 0.00000 0.00000 2.00396 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A25 2.11333 -0.00000 0.00000 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2.10261 A63 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A64 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A65 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A68 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A69 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A70 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A71 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A75 2.09539 -0.00000 0.00000 0.00000 0.00000 2.09539 A76 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A77 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.13199 -0.00000 0.00000 -0.00001 -0.00001 3.13199 D3 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D4 3.12306 0.00000 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0.00000 -0.00000 -0.00000 -0.23674 D60 -2.57373 0.00000 0.00000 -0.00000 -0.00000 -2.57373 D61 2.28084 0.00000 0.00000 0.00000 0.00000 2.28084 D62 -0.05615 0.00000 0.00000 0.00000 0.00000 -0.05615 D63 3.12877 0.00000 0.00000 -0.00000 -0.00000 3.12877 D64 -0.20720 0.00000 0.00000 -0.00000 -0.00000 -0.20720 D65 -0.02933 0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91789 0.00000 0.00000 0.00000 0.00000 2.91789 D67 -2.84993 0.00000 0.00000 0.00000 0.00000 -2.84993 D68 0.45937 0.00000 0.00000 0.00000 0.00000 0.45938 D69 0.48248 0.00000 0.00000 0.00000 0.00000 0.48248 D70 -2.49140 0.00000 0.00000 0.00000 0.00000 -2.49140 D71 -0.24957 -0.00000 0.00000 -0.00000 -0.00000 -0.24957 D72 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 D73 2.79528 -0.00000 0.00000 -0.00000 -0.00000 2.79528 D74 -0.24700 -0.00000 0.00000 0.00000 0.00000 -0.24700 D75 -0.05051 0.00000 0.00000 0.00002 0.00002 -0.05049 D76 3.07416 -0.00000 0.00000 0.00002 0.00002 3.07418 D77 1.28620 0.00000 0.00000 0.00002 0.00002 1.28622 D78 -1.87231 0.00000 0.00000 0.00002 0.00002 -1.87230 D79 -2.66845 0.00000 0.00000 0.00002 0.00002 -2.66843 D80 0.45622 0.00000 0.00000 0.00002 0.00002 0.45624 D81 0.00731 0.00000 0.00000 -0.00000 -0.00000 0.00731 D82 3.13877 0.00000 0.00000 -0.00000 -0.00000 3.13877 D83 -3.12202 -0.00000 0.00000 0.00000 0.00000 -3.12202 D84 0.00944 0.00000 0.00000 0.00000 0.00000 0.00944 D85 -2.95244 0.00000 0.00000 0.00004 0.00004 -2.95240 D86 0.18977 0.00000 0.00000 0.00003 0.00003 0.18980 D87 0.19971 0.00000 0.00000 0.00004 0.00004 0.19975 D88 -2.94126 0.00000 0.00000 0.00003 0.00003 -2.94123 D89 -3.13198 -0.00000 0.00000 -0.00000 -0.00000 -3.13198 D90 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D94 -0.00641 0.00000 0.00000 -0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.952355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728691 5.240359 7.314415 2 9 0 -1.080636 8.017175 3.887112 3 9 0 3.943646 9.708280 4.068811 4 8 0 3.113778 5.632451 4.849623 5 1 0 3.281561 5.418362 3.910187 6 7 0 5.204479 7.488149 0.927134 7 7 0 4.347966 6.049861 2.433550 8 7 0 4.956657 7.084267 3.061625 9 7 0 2.067659 7.504414 8.474062 10 7 0 -0.542322 9.411744 15.372927 11 6 0 4.520704 6.341032 1.156753 12 6 0 5.456270 7.929025 2.149048 13 6 0 4.961091 7.153253 4.512919 14 6 0 3.563065 6.915925 5.054258 15 6 0 2.450695 8.030463 4.956303 16 6 0 1.092909 7.559661 4.618266 17 6 0 0.153887 8.435594 4.211444 18 6 0 0.396650 9.854102 4.352695 19 6 0 1.686424 10.264993 4.332976 20 6 0 2.694116 9.394449 4.473647 21 6 0 3.120453 7.537241 6.307382 22 6 0 2.339151 6.871181 7.369675 23 6 0 1.068109 5.464895 8.880177 24 6 0 1.346632 6.719925 9.346405 25 6 0 0.942622 7.281761 10.650053 26 6 0 0.409709 6.470458 11.659773 27 6 0 0.024063 7.013107 12.874841 28 6 0 0.173725 8.386768 13.098814 29 6 0 0.711658 9.207188 12.101196 30 6 0 1.091694 8.653235 10.888856 31 6 0 -0.222180 8.953583 14.356506 32 1 0 4.140476 5.702671 0.372631 33 1 0 5.982689 8.833386 2.414462 34 1 0 0.856265 6.508261 4.715181 35 1 0 -0.442525 10.492184 4.624958 36 1 0 3.766660 8.309315 6.712137 37 1 0 0.510285 4.672819 9.357733 38 1 0 0.302137 5.402356 11.507471 39 1 0 -0.386252 6.377706 13.651235 40 1 0 0.828230 10.270536 12.276853 41 1 0 1.508638 9.282388 10.111760 42 1 0 5.361616 8.118876 4.807323 43 1 0 5.603853 6.362598 4.907822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229668 0.000000 3 F 5.949982 5.304363 0.000000 4 O 2.854365 4.920005 4.232107 0.000000 5 H 3.745912 5.077709 4.343605 0.978021 0.000000 6 N 7.611243 6.967354 4.048310 4.816697 4.108557 7 N 5.598101 5.954233 4.027602 2.744970 1.927814 8 N 5.648538 6.164467 2.987651 2.949730 2.510227 9 N 2.566248 5.587020 5.270918 4.211314 5.162763 10 N 9.354014 11.582683 12.165314 11.763929 12.726491 11 C 6.850081 6.452854 4.489035 4.014825 3.157244 12 C 6.914101 6.764598 3.023122 4.249074 3.759574 13 C 4.685718 6.135182 2.785783 2.416355 2.488765 14 C 3.358684 4.913140 2.985497 1.375151 1.905476 15 C 3.723797 3.689668 2.414873 2.490286 2.933900 16 C 3.612838 2.338419 3.611809 2.802067 3.142727 17 C 4.724189 1.343247 4.000294 4.126238 4.356236 18 C 5.642052 2.402799 3.561325 5.045004 5.309832 19 C 5.842749 3.592785 2.339822 4.874906 5.119868 20 C 5.124302 4.060747 1.350447 3.803959 4.058552 21 C 2.868237 4.872083 3.225253 2.398610 3.203459 22 C 1.742211 5.013631 4.638882 2.912929 3.868704 23 C 1.714175 6.005159 7.030239 4.523074 5.440803 24 C 2.542454 6.113785 6.597556 4.952419 5.915276 25 C 3.988948 7.097308 7.629344 6.409300 7.373512 26 C 4.704784 8.063976 8.977466 7.375119 8.331298 27 C 6.080028 9.110861 10.008659 8.709574 9.670550 28 C 6.765876 9.304056 9.874191 9.180377 10.144010 29 C 6.299474 8.491150 8.672719 8.434112 9.383615 30 C 4.982983 7.358533 7.467246 7.048851 7.997609 31 C 8.196645 10.546185 11.124763 10.608457 11.571499 32 H 7.363342 6.705858 5.453933 4.593745 3.651420 33 H 7.417269 7.261230 2.767672 4.940308 4.603875 34 H 3.020716 2.591159 4.493310 2.425177 2.778121 35 H 6.287211 2.660314 4.490246 6.026174 6.334302 36 H 3.732901 5.618042 2.995931 3.325780 4.055102 37 H 2.445765 6.606318 8.069482 5.293593 6.157237 38 H 4.432044 8.174301 9.334625 7.230851 8.160634 39 H 6.776565 9.925125 11.030121 9.501262 10.452808 40 H 7.123153 8.894333 8.797380 9.049823 9.978152 41 H 4.920525 6.859398 6.529003 6.602166 7.518873 42 H 5.269679 6.508436 2.254383 3.352144 3.524805 43 H 4.697658 6.961456 3.828029 2.595568 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618407 6.149577 0.000000 10 N 15.665467 14.235331 13.682984 7.618678 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400100 12 C 1.323194 2.200122 1.340159 7.188100 14.596319 13 C 3.609605 2.432524 1.452940 4.917917 12.382572 14 C 4.478263 2.869538 2.437422 3.778572 11.382365 15 C 4.910360 3.726487 3.280996 3.577439 10.925756 16 C 5.525811 4.200938 4.192575 3.977481 11.034805 17 C 6.098593 5.142269 5.120036 4.764402 11.225697 18 C 6.359829 5.811047 5.489309 5.029808 11.069004 19 C 5.629151 5.334695 4.735797 4.991465 11.294948 20 C 4.744856 4.252468 3.528432 4.468556 11.369658 21 C 5.769978 4.327316 3.756564 2.409139 9.955590 22 C 7.077930 5.392145 5.045397 1.301677 8.877465 23 C 9.189886 7.256628 7.183225 2.307308 7.767040 24 C 9.292862 7.566014 7.256961 1.377057 6.865348 25 C 10.617965 8.979135 8.586950 2.459720 5.389566 26 C 11.798943 10.040416 9.745750 3.737194 4.831670 27 C 13.031120 11.342158 10.983386 4.876939 3.509228 28 C 13.200977 11.689024 11.194557 5.074827 2.595166 29 C 12.165534 10.800687 10.209831 4.230164 3.509776 30 C 10.840126 9.427252 8.869337 2.846670 4.832415 31 C 14.558303 13.094836 12.565391 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554298 16.146042 33 H 2.151142 3.228110 2.128609 7.335692 14.520058 34 H 5.849482 4.196182 4.458614 4.072957 11.134353 35 H 7.388287 6.890959 6.573361 5.481185 10.802599 36 H 6.017300 4.873331 4.030270 2.576596 9.736116 37 H 10.051694 8.035444 8.076279 3.350257 7.729680 38 H 11.845971 9.956105 9.789060 4.091123 5.632944 39 H 13.942457 12.180179 11.882160 5.839030 3.491987 40 H 12.478355 11.273564 10.588515 4.863007 3.493080 41 H 10.061605 8.801473 8.150152 2.481079 5.648278 42 H 3.934256 3.308036 2.069267 4.967160 12.172098 43 H 4.155989 2.792325 2.085213 5.150385 12.513639 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612596 1.517844 0.000000 15 C 4.644964 4.113933 2.695955 1.577706 0.000000 16 C 5.021644 5.027165 3.890899 2.589625 1.476316 17 C 5.726030 5.711861 4.984425 3.826516 2.448321 18 C 6.289954 5.844804 5.306070 4.376215 2.812313 19 C 5.789560 4.943483 4.520923 3.906186 2.442493 20 C 4.864315 3.896244 3.188052 2.689844 1.467197 21 C 5.469973 4.785529 2.599133 1.467058 1.586587 22 C 6.606105 6.171743 3.887825 2.619374 2.679690 23 C 8.505251 8.404522 6.089236 4.792488 4.887788 24 C 8.791399 8.375739 6.051006 4.834616 4.712692 25 C 10.188738 9.646712 7.336826 6.189788 5.937477 26 C 11.279648 10.865039 8.500517 7.333138 7.178840 27 C 12.569211 12.057795 9.711623 8.584608 8.344268 28 C 12.872221 12.166026 9.907472 8.852450 8.462389 29 C 11.937526 11.099113 8.936346 7.939757 7.447042 30 C 10.574414 9.795828 7.607545 6.570270 6.117999 31 C 14.267230 13.502465 11.269591 10.247534 9.816325 32 H 1.080243 3.137455 4.463136 4.870629 5.411472 33 H 3.151358 1.079550 2.875766 4.061990 4.424999 34 H 5.110624 5.455607 4.160110 2.758247 2.217532 35 H 7.341264 6.891712 6.352958 5.386899 3.813212 36 H 5.941802 4.880695 2.756756 2.175212 2.211894 37 H 9.280219 9.329030 7.030964 5.733314 5.866137 38 H 11.216718 10.978580 8.584593 7.387049 7.378418 39 H 13.423547 12.993920 10.616230 9.476011 9.294176 40 H 12.358478 11.378658 9.331487 8.420131 7.825648 41 H 9.895265 8.990004 6.913730 5.949717 5.388277 42 H 4.146628 2.666726 1.086057 2.177809 2.916071 43 H 3.904382 3.175895 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339059 0.000000 21 C 2.639044 3.741725 4.075261 3.659966 2.644536 22 C 3.097963 4.146949 4.666186 4.600604 3.857442 23 C 4.748952 5.608736 6.341458 6.640805 6.123953 24 C 4.808829 5.543824 5.971823 6.149588 5.719489 25 C 6.040056 6.588559 6.824349 7.025552 6.758637 26 C 7.157929 7.707451 8.052490 8.349278 8.087561 27 C 8.343392 8.780363 8.990943 9.289869 9.131267 28 C 8.570222 8.887526 8.871153 9.091529 9.042195 29 C 7.671633 7.946990 7.781838 7.900276 7.883192 30 C 6.365234 6.746457 6.681809 6.777244 6.653725 31 C 9.925009 10.165236 10.063306 10.287552 10.313586 32 H 5.546305 6.172378 6.862327 6.520850 5.704342 33 H 5.512629 6.112472 6.000203 4.918139 3.920427 34 H 1.082050 2.112273 3.396659 3.866300 3.430177 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395628 4.394349 3.716513 2.709004 37 H 5.579952 6.385122 7.204791 7.609462 7.135630 38 H 7.262260 7.902817 8.427205 8.776951 8.434041 39 H 9.229272 9.676585 9.957967 10.307130 10.139897 40 H 8.128521 8.298950 7.946820 7.990101 8.070878 41 H 5.772270 6.112785 5.893234 5.864424 5.762485 42 H 4.309330 5.251269 5.279070 4.282273 2.975564 43 H 4.676047 5.872340 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864875 3.588837 2.539529 1.475934 0.000000 26 C 6.093787 4.721045 3.028333 2.508332 1.400622 27 C 7.279688 5.973829 4.409573 3.779551 2.421902 28 C 7.451741 6.309446 5.209046 4.270204 2.794400 29 C 6.493019 5.522043 4.950433 3.765441 2.422072 30 C 5.133343 4.137210 3.768403 2.486330 1.400068 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295027 7.319071 9.048442 9.453517 10.878658 33 H 5.002721 6.455985 8.792343 8.602998 9.779304 34 H 2.953041 3.062189 4.298917 4.661920 5.985689 35 H 4.925145 5.327556 6.757406 6.302625 6.966148 36 H 1.085130 2.130344 4.480323 3.914341 4.953609 37 H 4.931788 3.482805 1.080099 2.211391 2.943396 38 H 6.288207 4.840272 2.737389 2.738095 2.162764 39 H 8.220320 6.865081 5.070639 4.653123 3.404455 40 H 6.954118 6.157832 5.889748 4.632829 3.404753 41 H 4.485173 3.744690 4.035358 2.679222 2.147706 42 H 2.758856 4.154236 6.485827 6.219359 7.373314 43 H 3.083152 4.120394 6.095772 6.160571 7.452862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227523 13.597618 12.712107 11.339836 33 H 11.050670 12.175310 12.169589 11.034325 9.786197 34 H 6.959038 8.217511 8.618582 7.865008 6.539924 35 H 8.147957 8.965615 8.753215 7.673167 6.706115 36 H 6.255366 7.325716 7.328357 6.259487 4.971791 37 H 2.922501 4.252459 5.282270 5.303550 4.304194 38 H 1.084256 2.131090 3.384609 3.872592 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736377 9.784416 8.718206 7.450021 43 H 8.519366 9.748364 10.033738 9.152589 7.834498 31 32 33 34 35 31 C 0.000000 32 H 15.004998 0.000000 33 H 13.458354 4.167036 0.000000 34 H 10.004889 5.503885 6.081096 0.000000 35 H 9.854891 7.875635 6.994375 4.191257 0.000000 36 H 8.646520 6.864668 4.863687 3.962578 5.180587 37 H 6.621871 9.745304 9.770698 5.004183 7.561218 38 H 4.582917 11.781667 11.257151 6.904005 8.592430 39 H 2.675718 14.045221 13.147579 9.022968 9.919968 40 H 2.676320 13.173718 11.220544 8.445968 7.759861 41 H 4.595837 10.704745 8.914434 6.102822 5.947742 42 H 11.093350 5.195740 2.573333 4.785473 6.273269 43 H 11.398837 4.810918 3.530602 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552230 0.000000 38 H 6.591551 2.279676 0.000000 39 H 8.314377 4.705802 2.453754 0.000000 40 H 6.591420 6.321138 4.956601 4.303256 0.000000 41 H 4.195589 4.776337 4.296312 4.955367 2.475281 42 H 2.491680 7.491125 8.824386 10.690389 8.998617 43 H 3.228085 6.971478 8.519719 10.598530 9.611512 41 42 43 41 H 0.000000 42 H 6.658547 0.000000 43 H 7.237190 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259079 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211810079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870316254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000020 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2252 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001306 -0.000000183 -0.000000103 2 9 -0.000000390 -0.000001661 0.000000047 3 9 -0.000001234 0.000001208 0.000000149 4 8 0.000000985 0.000000483 -0.000000138 5 1 0.000001128 0.000000726 -0.000000161 6 7 0.000000061 0.000002029 -0.000000260 7 7 0.000000832 0.000001586 0.000000028 8 7 0.000000324 0.000001643 -0.000000043 9 7 0.000000115 -0.000000114 -0.000000046 10 7 -0.000000905 -0.000001953 0.000000154 11 6 0.000000705 0.000001652 -0.000000071 12 6 -0.000000410 0.000002018 0.000000102 13 6 0.000000305 0.000001642 -0.000000092 14 6 0.000000626 0.000001431 0.000000057 15 6 -0.000000654 -0.000000062 -0.000000118 16 6 0.000000197 -0.000000417 0.000000036 17 6 -0.000000287 -0.000000989 0.000000056 18 6 -0.000001580 -0.000001024 0.000000115 19 6 -0.000001301 0.000000217 0.000000146 20 6 -0.000000882 0.000000069 0.000000104 21 6 -0.000000130 0.000000551 0.000000089 22 6 0.000000524 0.000000071 -0.000000071 23 6 0.000001135 -0.000000800 -0.000000080 24 6 0.000000544 -0.000000591 -0.000000071 25 6 0.000000204 -0.000000909 0.000000021 26 6 0.000000607 -0.000001265 0.000000010 27 6 0.000000366 -0.000001546 -0.000000044 28 6 -0.000000372 -0.000001386 0.000000089 29 6 -0.000000846 -0.000001082 0.000000145 30 6 -0.000000523 -0.000000719 0.000000088 31 6 -0.000000737 -0.000001738 -0.000000017 32 1 0.000001005 0.000001450 -0.000000117 33 1 -0.000000763 0.000002348 0.000000014 34 1 0.000000599 -0.000000515 -0.000000028 35 1 -0.000001648 -0.000001314 0.000000164 36 1 -0.000000453 0.000000918 -0.000000022 37 1 0.000001653 -0.000001062 -0.000000148 38 1 0.000001201 -0.000001254 -0.000000112 39 1 0.000000707 -0.000001777 -0.000000065 40 1 -0.000001409 -0.000001043 0.000000151 41 1 -0.000000900 -0.000000532 0.000000114 42 1 -0.000000324 0.000001849 0.000000021 43 1 0.000000619 0.000002042 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000066 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities 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= 2.64D-11 DEPred=-9.95D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-8.79277122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26886 0.73114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 -0.00000 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 0.00000 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-0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.999046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728674 5.240367 7.314409 2 9 0 -1.080638 8.017149 3.887084 3 9 0 3.943634 9.708285 4.068811 4 8 0 3.113785 5.632453 4.849629 5 1 0 3.281572 5.418362 3.910194 6 7 0 5.204487 7.488152 0.927141 7 7 0 4.347979 6.049862 2.433559 8 7 0 4.956662 7.084274 3.061632 9 7 0 2.067654 7.504418 8.474062 10 7 0 -0.542291 9.411738 15.372943 11 6 0 4.520719 6.341030 1.156761 12 6 0 5.456270 7.929033 2.149054 13 6 0 4.961090 7.153264 4.512927 14 6 0 3.563063 6.915931 5.054261 15 6 0 2.450687 8.030461 4.956296 16 6 0 1.092906 7.559650 4.618252 17 6 0 0.153881 8.435576 4.211422 18 6 0 0.396635 9.854086 4.352671 19 6 0 1.686407 10.264986 4.332959 20 6 0 2.694103 9.394447 4.473638 21 6 0 3.120442 7.537248 6.307381 22 6 0 2.339141 6.871187 7.369673 23 6 0 1.068096 5.464901 8.880173 24 6 0 1.346625 6.719929 9.346405 25 6 0 0.942622 7.281762 10.650056 26 6 0 0.409682 6.470464 11.659765 27 6 0 0.024043 7.013111 12.874837 28 6 0 0.173740 8.386766 13.098824 29 6 0 0.711700 9.207181 12.101217 30 6 0 1.091728 8.653230 10.888874 31 6 0 -0.222157 8.953578 14.356520 32 1 0 4.140498 5.702664 0.372641 33 1 0 5.982682 8.833398 2.414467 34 1 0 0.856268 6.508249 4.715168 35 1 0 -0.442546 10.492164 4.624927 36 1 0 3.766642 8.309328 6.712135 37 1 0 0.510271 4.672825 9.357728 38 1 0 0.302080 5.402366 11.507451 39 1 0 -0.386293 6.377713 13.651221 40 1 0 0.828299 10.270524 12.276885 41 1 0 1.508692 9.282380 10.111786 42 1 0 5.361609 8.118889 4.807329 43 1 0 5.603854 6.362614 4.907834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229657 0.000000 3 F 5.949978 5.304363 0.000000 4 O 2.854366 4.920005 4.232107 0.000000 5 H 3.745912 5.077706 4.343607 0.978021 0.000000 6 N 7.611242 6.967345 4.048313 4.816697 4.108557 7 N 5.598102 5.954229 4.027605 2.744971 1.927815 8 N 5.648540 6.164463 2.987652 2.949731 2.510228 9 N 2.566248 5.587039 5.270917 4.211313 5.162763 10 N 9.354015 11.582731 12.165314 11.763929 12.726492 11 C 6.850080 6.452847 4.489038 4.014825 3.157245 12 C 6.914101 6.764590 3.023123 4.249073 3.759574 13 C 4.685722 6.135181 2.785783 2.416355 2.488766 14 C 3.358685 4.913140 2.985496 1.375151 1.905476 15 C 3.723792 3.689668 2.414873 2.490285 2.933898 16 C 3.612830 2.338419 3.611810 2.802066 3.142725 17 C 4.724178 1.343247 4.000294 4.126238 4.356233 18 C 5.642041 2.402799 3.561325 5.045003 5.309830 19 C 5.842741 3.592786 2.339822 4.874907 5.119867 20 C 5.124296 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872085 3.225250 2.398610 3.203458 22 C 1.742211 5.013636 4.638880 2.912929 3.868704 23 C 1.714175 6.005161 7.030236 4.523074 5.440802 24 C 2.542454 6.113801 6.597554 4.952418 5.915275 25 C 3.988949 7.097335 7.629343 6.409299 7.373512 26 C 4.704784 8.063985 8.977465 7.375119 8.331298 27 C 6.080028 9.110878 10.008658 8.709574 9.670550 28 C 6.765877 9.304097 9.874190 9.180376 10.144011 29 C 6.299475 8.491209 8.672719 8.434111 9.383616 30 C 4.982984 7.358589 7.467246 7.048850 7.997610 31 C 8.196646 10.546230 11.124763 10.608456 11.571499 32 H 7.363339 6.705849 5.453937 4.593745 3.651420 33 H 7.417270 7.261223 2.767670 4.940307 4.603875 34 H 3.020708 2.591159 4.493310 2.425177 2.778117 35 H 6.287200 2.660314 4.490246 6.026174 6.334300 36 H 3.732903 5.618042 2.995925 3.325780 4.055102 37 H 2.445764 6.606318 8.069478 5.293593 6.157237 38 H 4.432044 8.174289 9.334624 7.230852 8.160634 39 H 6.776564 9.925131 11.030120 9.501262 10.452808 40 H 7.123154 8.894408 8.797380 9.049822 9.978153 41 H 4.920526 6.859472 6.529003 6.602165 7.518875 42 H 5.269683 6.508436 2.254382 3.352144 3.524806 43 H 4.697666 6.961455 3.828029 2.595567 2.698128 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618406 6.149576 0.000000 10 N 15.665467 14.235330 13.682980 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400102 12 C 1.323194 2.200122 1.340159 7.188098 14.596315 13 C 3.609606 2.432524 1.452940 4.917914 12.382563 14 C 4.478262 2.869538 2.437422 3.778572 11.382363 15 C 4.910357 3.726485 3.280995 3.577446 10.925767 16 C 5.525805 4.200934 4.192572 3.977494 11.034831 17 C 6.098585 5.142265 5.120033 4.764419 11.225734 18 C 6.359823 5.811044 5.489306 5.029823 11.069041 19 C 5.629147 5.334694 4.735796 4.991475 11.294972 20 C 4.744854 4.252468 3.528432 4.468561 11.369670 21 C 5.769978 4.327316 3.756564 2.409138 9.955589 22 C 7.077929 5.392145 5.045397 1.301677 8.877465 23 C 9.189886 7.256628 7.183225 2.307308 7.767041 24 C 9.292862 7.566014 7.256960 1.377057 6.865348 25 C 10.617965 8.979135 8.586949 2.459720 5.389566 26 C 11.798944 10.040417 9.745751 3.737196 4.831670 27 C 13.031121 11.342159 10.983386 4.876940 3.509229 28 C 13.200977 11.689024 11.194554 5.074827 2.595166 29 C 12.165533 10.800686 10.209825 4.230162 3.509776 30 C 10.840126 9.427251 8.869332 2.846668 4.832415 31 C 14.558302 13.094836 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146047 33 H 2.151142 3.228110 2.128609 7.335689 14.520050 34 H 5.849476 4.196178 4.458611 4.072971 11.134379 35 H 7.388281 6.890956 6.573359 5.481202 10.802645 36 H 6.017300 4.873332 4.030270 2.576592 9.736108 37 H 10.051693 8.035444 8.076280 3.350257 7.729683 38 H 11.845973 9.956108 9.789065 4.091127 5.632944 39 H 13.942457 12.180179 11.882162 5.839032 3.491987 40 H 12.478354 11.273563 10.588505 4.863004 3.493080 41 H 10.061604 8.801472 8.150143 2.481074 5.648278 42 H 3.934257 3.308037 2.069267 4.967157 12.172087 43 H 4.155990 2.792324 2.085213 5.150380 12.513623 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644961 4.113930 2.695955 1.577706 0.000000 16 C 5.021638 5.027160 3.890899 2.589625 1.476316 17 C 5.726023 5.711854 4.984424 3.826516 2.448321 18 C 6.289949 5.844798 5.306069 4.376215 2.812313 19 C 5.789558 4.943479 4.520924 3.906186 2.442493 20 C 4.864314 3.896242 3.188052 2.689843 1.467197 21 C 5.469972 4.785528 2.599134 1.467058 1.586588 22 C 6.606104 6.171741 3.887825 2.619374 2.679692 23 C 8.505251 8.404522 6.089237 4.792489 4.887788 24 C 8.791399 8.375737 6.051004 4.834616 4.712696 25 C 10.188739 9.646710 7.336822 6.189787 5.937484 26 C 11.279648 10.865040 8.500519 7.333140 7.178844 27 C 12.569211 12.057795 9.711623 8.584609 8.344273 28 C 12.872222 12.166022 9.907465 8.852449 8.462399 29 C 11.937527 11.099107 8.936333 7.939754 7.447057 30 C 10.574415 9.795823 7.607533 6.570267 6.118014 31 C 14.267232 13.502461 11.269583 10.247532 9.816336 32 H 1.080243 3.137454 4.463136 4.870628 5.411469 33 H 3.151358 1.079550 2.875766 4.061988 4.424996 34 H 5.110618 5.455602 4.160110 2.758248 2.217531 35 H 7.341258 6.891707 6.352958 5.386899 3.813212 36 H 5.941802 4.880695 2.756757 2.175212 2.211894 37 H 9.280218 9.329029 7.030965 5.733314 5.866135 38 H 11.216719 10.978585 8.584602 7.387053 7.378417 39 H 13.423548 12.993921 10.616233 9.476013 9.294179 40 H 12.358480 11.378649 9.331469 8.420126 7.825666 41 H 9.895267 8.989996 6.913712 5.949713 5.388296 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904381 3.175896 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639045 3.741726 4.075261 3.659966 2.644535 22 C 3.097967 4.146953 4.666189 4.600605 3.857441 23 C 4.748954 5.608737 6.341457 6.640804 6.123951 24 C 4.808839 5.543837 5.971834 6.149595 5.719493 25 C 6.040072 6.588581 6.824369 7.025564 6.758643 26 C 7.157935 7.707458 8.052496 8.349282 8.087563 27 C 8.343402 8.780377 8.990955 9.289877 9.131271 28 C 8.570244 8.887558 8.871184 9.091549 9.042205 29 C 7.671666 7.947037 7.781884 7.900307 7.883207 30 C 6.365267 6.746502 6.681853 6.777272 6.653740 31 C 9.925034 10.165271 10.063340 10.287574 10.313597 32 H 5.546299 6.172371 6.862322 6.520849 5.704341 33 H 5.512623 6.112465 6.000197 4.918134 3.920423 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310180 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395628 4.394348 3.716511 2.709002 37 H 5.579951 6.385121 7.204789 7.609459 7.135627 38 H 7.262255 7.902807 8.427196 8.776945 8.434039 39 H 9.229276 9.676590 9.957971 10.307133 10.139899 40 H 8.128562 8.299010 7.946882 7.990140 8.070898 41 H 5.772313 6.112846 5.893295 5.864464 5.762506 42 H 4.309330 5.251269 5.279071 4.282274 2.975564 43 H 4.676047 5.872340 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768405 2.486330 1.400068 31 C 8.829926 7.727395 6.620120 5.705394 4.229604 32 H 6.295026 7.319070 9.048441 9.453518 10.878659 33 H 5.002720 6.455984 8.792342 8.602996 9.779300 34 H 2.953043 3.062194 4.298920 4.661932 5.985706 35 H 4.925146 5.327559 6.757405 6.302638 6.966172 36 H 1.085130 2.130343 4.480323 3.914338 4.953605 37 H 4.931788 3.482804 1.080099 2.211391 2.943398 38 H 6.288212 4.840275 2.737386 2.738095 2.162764 39 H 8.220322 6.865082 5.070638 4.653124 3.404455 40 H 6.954114 6.157830 5.889751 4.632829 3.404753 41 H 4.485167 3.744687 4.035361 2.679222 2.147706 42 H 2.758857 4.154236 6.485828 6.219357 7.373309 43 H 3.083154 4.120394 6.095774 6.160567 7.452854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227524 13.597621 12.712113 11.339841 33 H 11.050671 12.175310 12.169584 11.034315 9.786188 34 H 6.959044 8.217522 8.618605 7.865040 6.539956 35 H 8.147963 8.965630 8.753253 7.673225 6.706169 36 H 6.255369 7.325716 7.328351 6.259474 4.971778 37 H 2.922498 4.252459 5.282273 5.303555 4.304199 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736377 9.784407 8.718190 7.450006 43 H 8.519368 9.748362 10.033725 9.152568 7.834478 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.458347 4.167036 0.000000 34 H 10.004914 5.503879 6.081091 0.000000 35 H 9.854934 7.875630 6.994369 4.191257 0.000000 36 H 8.646513 6.864667 4.863686 3.962580 5.180586 37 H 6.621874 9.745302 9.770697 5.004185 7.561215 38 H 4.582916 11.781665 11.257157 6.904000 8.592418 39 H 2.675719 14.045221 13.147581 9.022973 9.919973 40 H 2.676320 13.173726 11.220530 8.446009 7.759938 41 H 4.595837 10.704753 8.914421 6.102864 5.947818 42 H 11.093340 5.195740 2.573333 4.785473 6.273270 43 H 11.398823 4.810917 3.530604 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591560 2.279667 0.000000 39 H 8.314380 4.705799 2.453754 0.000000 40 H 6.591402 6.321143 4.956601 4.303256 0.000000 41 H 4.195568 4.776342 4.296312 4.955367 2.475281 42 H 2.491681 7.491126 8.824396 10.690393 8.998594 43 H 3.228088 6.971480 8.519732 10.598533 9.611483 41 42 43 41 H 0.000000 42 H 6.658524 0.000000 43 H 7.237162 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9208590724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8867096981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000009 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001369 -0.000000215 -0.000000068 2 9 -0.000000217 -0.000001620 0.000000088 3 9 -0.000001303 0.000001120 0.000000121 4 8 0.000001013 0.000000556 -0.000000115 5 1 0.000001150 0.000000776 -0.000000124 6 7 -0.000000034 0.000002044 -0.000000128 7 7 0.000000840 0.000001550 -0.000000058 8 7 0.000000250 0.000001675 -0.000000046 9 7 0.000000045 -0.000000065 0.000000021 10 7 -0.000001003 -0.000001894 0.000000243 11 6 0.000000675 0.000001610 -0.000000077 12 6 -0.000000235 0.000002036 0.000000058 13 6 0.000000285 0.000001678 -0.000000082 14 6 0.000000519 0.000001041 -0.000000017 15 6 -0.000000297 0.000000233 0.000000005 16 6 0.000000048 -0.000000508 -0.000000003 17 6 -0.000000641 -0.000000976 -0.000000002 18 6 -0.000001304 -0.000000863 0.000000122 19 6 -0.000001322 -0.000000178 0.000000202 20 6 -0.000001012 0.000000482 -0.000000003 21 6 -0.000000056 0.000000583 0.000000030 22 6 0.000000459 0.000000002 -0.000000140 23 6 0.000001171 -0.000000709 -0.000000083 24 6 0.000000492 -0.000000686 -0.000000023 25 6 0.000000234 -0.000000889 -0.000000020 26 6 0.000000680 -0.000001256 0.000000032 27 6 0.000000436 -0.000001368 0.000000035 28 6 -0.000000461 -0.000001353 0.000000230 29 6 -0.000000982 -0.000001167 0.000000189 30 6 -0.000000594 -0.000000718 0.000000096 31 6 -0.000000543 -0.000001912 -0.000000356 32 1 0.000000983 0.000001450 -0.000000126 33 1 -0.000000728 0.000002361 0.000000023 34 1 0.000000580 -0.000000643 -0.000000025 35 1 -0.000001683 -0.000001317 0.000000183 36 1 -0.000000416 0.000000914 0.000000014 37 1 0.000001651 -0.000001048 -0.000000145 38 1 0.000001306 -0.000001298 -0.000000086 39 1 0.000000798 -0.000001791 -0.000000058 40 1 -0.000001504 -0.000001034 0.000000098 41 1 -0.000000969 -0.000000518 0.000000073 42 1 -0.000000315 0.000001880 0.000000014 43 1 0.000000635 0.000002034 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000887 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 0.000000081 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.23D-11 DEPred=-3.00D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.51323368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41773 0.58227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 0.00900 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D94 -0.00641 0.00000 -0.00000 0.00000 -0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D105 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D106 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.209035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728684 5.240362 7.314413 2 9 0 -1.080632 8.017162 3.887090 3 9 0 3.943647 9.708283 4.068826 4 8 0 3.113781 5.632452 4.849628 5 1 0 3.281566 5.418362 3.910192 6 7 0 5.204472 7.488154 0.927137 7 7 0 4.347972 6.049860 2.433555 8 7 0 4.956657 7.084270 3.061629 9 7 0 2.067658 7.504416 8.474064 10 7 0 -0.542307 9.411740 15.372936 11 6 0 4.520705 6.341032 1.156758 12 6 0 5.456260 7.929032 2.149050 13 6 0 4.961091 7.153257 4.512923 14 6 0 3.563065 6.915927 5.054262 15 6 0 2.450693 8.030463 4.956302 16 6 0 1.092910 7.559657 4.618260 17 6 0 0.153889 8.435585 4.211427 18 6 0 0.396648 9.854095 4.352672 19 6 0 1.686421 10.264991 4.332962 20 6 0 2.694113 9.394448 4.473646 21 6 0 3.120449 7.537244 6.307384 22 6 0 2.339149 6.871184 7.369676 23 6 0 1.068105 5.464897 8.880176 24 6 0 1.346630 6.719927 9.346406 25 6 0 0.942622 7.281761 10.650056 26 6 0 0.409697 6.470460 11.659770 27 6 0 0.024054 7.013108 12.874840 28 6 0 0.173731 8.386766 13.098819 29 6 0 0.711676 9.207185 12.101207 30 6 0 1.091709 8.653233 10.888865 31 6 0 -0.222170 8.953580 14.356513 32 1 0 4.140481 5.702667 0.372637 33 1 0 5.982673 8.833397 2.414463 34 1 0 0.856267 6.508258 4.715179 35 1 0 -0.442532 10.492176 4.624923 36 1 0 3.766653 8.309321 6.712138 37 1 0 0.510280 4.672821 9.357732 38 1 0 0.302112 5.402360 11.507463 39 1 0 -0.386270 6.377708 13.651229 40 1 0 0.828260 10.270530 12.276869 41 1 0 1.508662 9.282384 10.111773 42 1 0 5.361616 8.118879 4.807326 43 1 0 5.603854 6.362602 4.907826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229667 0.000000 3 F 5.949976 5.304366 0.000000 4 O 2.854364 4.920002 4.232107 0.000000 5 H 3.745911 5.077703 4.343609 0.978021 0.000000 6 N 7.611239 6.967331 4.048316 4.816695 4.108555 7 N 5.598101 5.954224 4.027611 2.744970 1.927814 8 N 5.648538 6.164457 2.987655 2.949730 2.510227 9 N 2.566248 5.587035 5.270909 4.211313 5.162762 10 N 9.354014 11.582715 12.165304 11.763928 12.726491 11 C 6.850078 6.452836 4.489044 4.014823 3.157243 12 C 6.914098 6.764577 3.023123 4.249071 3.759572 13 C 4.685720 6.135178 2.785781 2.416355 2.488765 14 C 3.358684 4.913138 2.985495 1.375151 1.905476 15 C 3.723795 3.689667 2.414872 2.490286 2.933900 16 C 3.612835 2.338419 3.611811 2.802065 3.142725 17 C 4.724188 1.343247 4.000296 4.126236 4.356231 18 C 5.642053 2.402799 3.561325 5.045002 5.309828 19 C 5.842751 3.592787 2.339821 4.874907 5.119867 20 C 5.124299 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872086 3.225245 2.398609 3.203459 22 C 1.742211 5.013638 4.638875 2.912929 3.868704 23 C 1.714175 6.005167 7.030232 4.523073 5.440802 24 C 2.542454 6.113800 6.597547 4.952418 5.915275 25 C 3.988949 7.097328 7.629334 6.409299 7.373512 26 C 4.704784 8.063989 8.977457 7.375118 8.331297 27 C 6.080028 9.110878 10.008650 8.709573 9.670549 28 C 6.765877 9.304084 9.874181 9.180376 10.144010 29 C 6.299474 8.491186 8.672709 8.434111 9.383616 30 C 4.982984 7.358567 7.467237 7.048850 7.997609 31 C 8.196645 10.546215 11.124753 10.608456 11.571498 32 H 7.363338 6.705839 5.453945 4.593744 3.651419 33 H 7.417265 7.261208 2.767665 4.940305 4.603873 34 H 3.020710 2.591158 4.493312 2.425176 2.778120 35 H 6.287216 2.660312 4.490245 6.026174 6.334299 36 H 3.732902 5.618044 2.995917 3.325780 4.055102 37 H 2.445765 6.606325 8.069475 5.293592 6.157236 38 H 4.432044 8.174304 9.334617 7.230850 8.160633 39 H 6.776564 9.925138 11.030112 9.501261 10.452807 40 H 7.123153 8.894376 8.797370 9.049822 9.978152 41 H 4.920526 6.859439 6.528993 6.602165 7.518874 42 H 5.269680 6.508435 2.254378 3.352144 3.524805 43 H 4.697661 6.961452 3.828027 2.595566 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149576 0.000000 10 N 15.665464 14.235331 13.682982 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400099 12 C 1.323194 2.200122 1.340159 7.188096 14.596314 13 C 3.609606 2.432524 1.452940 4.917916 12.382569 14 C 4.478261 2.869539 2.437421 3.778572 11.382363 15 C 4.910353 3.726487 3.280994 3.577442 10.925760 16 C 5.525798 4.200935 4.192569 3.977488 11.034818 17 C 6.098572 5.142261 5.120026 4.764416 11.225722 18 C 6.359806 5.811039 5.489299 5.029825 11.069035 19 C 5.629134 5.334692 4.735791 4.991477 11.294968 20 C 4.744848 4.252469 3.528430 4.468558 11.369663 21 C 5.769975 4.327317 3.756563 2.409139 9.955589 22 C 7.077926 5.392145 5.045396 1.301677 8.877465 23 C 9.189882 7.256627 7.183224 2.307308 7.767040 24 C 9.292858 7.566013 7.256960 1.377057 6.865348 25 C 10.617962 8.979135 8.586949 2.459720 5.389566 26 C 11.798940 10.040416 9.745750 3.737195 4.831670 27 C 13.031117 11.342158 10.983385 4.876939 3.509228 28 C 13.200974 11.689024 11.194555 5.074827 2.595166 29 C 12.165530 10.800687 10.209829 4.230163 3.509776 30 C 10.840123 9.427252 8.869335 2.846669 4.832414 31 C 14.558299 13.094836 12.565389 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146042 33 H 2.151142 3.228109 2.128609 7.335686 14.520050 34 H 5.849474 4.196182 4.458611 4.072961 11.134361 35 H 7.388262 6.890950 6.573352 5.481209 10.802642 36 H 6.017298 4.873332 4.030270 2.576594 9.736113 37 H 10.051690 8.035443 8.076278 3.350257 7.729681 38 H 11.845968 9.956106 9.789061 4.091125 5.632944 39 H 13.942454 12.180179 11.882161 5.839031 3.491987 40 H 12.478352 11.273564 10.588511 4.863006 3.493080 41 H 10.061601 8.801473 8.150148 2.481077 5.648277 42 H 3.934257 3.308037 2.069268 4.967160 12.172095 43 H 4.155990 2.792322 2.085213 5.150385 12.513635 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054394 3.612592 1.517844 0.000000 15 C 4.644961 4.113926 2.695955 1.577707 0.000000 16 C 5.021635 5.027153 3.890898 2.589624 1.476315 17 C 5.726014 5.711842 4.984422 3.826515 2.448320 18 C 6.289938 5.844783 5.306067 4.376215 2.812313 19 C 5.789550 4.943467 4.520923 3.906187 2.442495 20 C 4.864312 3.896235 3.188051 2.689844 1.467196 21 C 5.469971 4.785525 2.599134 1.467057 1.586588 22 C 6.606103 6.171739 3.887825 2.619373 2.679691 23 C 8.505248 8.404519 6.089237 4.792488 4.887788 24 C 8.791396 8.375735 6.051006 4.834616 4.712694 25 C 10.188736 9.646708 7.336825 6.189787 5.937480 26 C 11.279646 10.865037 8.500519 7.333138 7.178842 27 C 12.569209 12.057792 9.711624 8.584608 8.344270 28 C 12.872219 12.166021 9.907471 8.852449 8.462393 29 C 11.937525 11.099107 8.936342 7.939756 7.447048 30 C 10.574413 9.795823 7.607542 6.570269 6.118006 31 C 14.267229 13.502460 11.269589 10.247533 9.816329 32 H 1.080243 3.137454 4.463135 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061985 4.424989 34 H 5.110619 5.455599 4.160110 2.758247 2.217531 35 H 7.341245 6.891691 6.352958 5.386901 3.813213 36 H 5.941801 4.880693 2.756757 2.175212 2.211894 37 H 9.280216 9.329026 7.030964 5.733313 5.866136 38 H 11.216716 10.978580 8.584598 7.387050 7.378417 39 H 13.423545 12.993918 10.616233 9.476011 9.294177 40 H 12.358477 11.378651 9.331481 8.420129 7.825656 41 H 9.895264 8.989998 6.913724 5.949716 5.388285 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904380 3.175898 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346115 1.339060 0.000000 21 C 2.639045 3.741729 4.075266 3.659971 2.644535 22 C 3.097966 4.146957 4.666196 4.600611 3.857441 23 C 4.748954 5.608743 6.341467 6.640812 6.123952 24 C 4.808835 5.543837 5.971839 6.149599 5.719491 25 C 6.040064 6.588577 6.824370 7.025566 6.758640 26 C 7.157933 7.707462 8.052505 8.349288 8.087561 27 C 8.343398 8.780377 8.990962 9.289882 9.131269 28 C 8.570233 8.887549 8.871180 9.091547 9.042199 29 C 7.671648 7.947020 7.781872 7.900299 7.883198 30 C 6.365250 6.746485 6.681842 6.777265 6.653732 31 C 9.925021 10.165260 10.063335 10.287571 10.313591 32 H 5.546297 6.172363 6.862311 6.520842 5.704340 33 H 5.512614 6.112451 6.000179 4.918118 3.920413 34 H 1.082050 2.112272 3.396658 3.866302 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477819 4.395630 4.394354 3.716516 2.709002 37 H 5.579953 6.385128 7.204799 7.609467 7.135628 38 H 7.262259 7.902820 8.427213 8.776956 8.434040 39 H 9.229275 9.676595 9.957982 10.307140 10.139898 40 H 8.128540 8.298985 7.946861 7.990127 8.070887 41 H 5.772290 6.112820 5.893274 5.864450 5.762494 42 H 4.309330 5.251268 5.279071 4.282275 2.975565 43 H 4.676046 5.872337 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217078 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493018 5.522043 4.950434 3.765441 2.422072 30 C 5.133342 4.137209 3.768404 2.486330 1.400068 31 C 8.829927 7.727395 6.620119 5.705393 4.229604 32 H 6.295026 7.319069 9.048439 9.453515 10.878656 33 H 5.002716 6.455980 8.792339 8.602993 9.779298 34 H 2.953040 3.062189 4.298916 4.661922 5.985693 35 H 4.925153 5.327570 6.757421 6.302648 6.966178 36 H 1.085130 2.130344 4.480324 3.914340 4.953608 37 H 4.931788 3.482804 1.080099 2.211391 2.943397 38 H 6.288210 4.840273 2.737387 2.738095 2.162764 39 H 8.220321 6.865082 5.070639 4.653123 3.404455 40 H 6.954117 6.157831 5.889750 4.632829 3.404753 41 H 4.485171 3.744689 4.035360 2.679222 2.147706 42 H 2.758858 4.154237 6.485828 6.219359 7.373314 43 H 3.083155 4.120395 6.095774 6.160571 7.452861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227521 13.597617 12.712108 11.339837 33 H 11.050667 12.175306 12.169583 11.034316 9.786189 34 H 6.959037 8.217513 8.618589 7.865019 6.539935 35 H 8.147979 8.965643 8.753254 7.673215 6.706160 36 H 6.255368 7.325716 7.328355 6.259482 4.971786 37 H 2.922500 4.252459 5.282271 5.303552 4.304196 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736379 9.784414 8.718202 7.450017 43 H 8.519369 9.748366 10.033735 9.152584 7.834493 31 32 33 34 35 31 C 0.000000 32 H 15.004997 0.000000 33 H 13.458347 4.167036 0.000000 34 H 10.004896 5.503881 6.081085 0.000000 35 H 9.854933 7.875616 6.994351 4.191257 0.000000 36 H 8.646517 6.864667 4.863682 3.962577 5.180595 37 H 6.621872 9.745300 9.770694 5.004181 7.561231 38 H 4.582916 11.781664 11.257150 6.904000 8.592443 39 H 2.675718 14.045219 13.147576 9.022967 9.919991 40 H 2.676319 13.173720 11.220533 8.445983 7.759917 41 H 4.595836 10.704747 8.914424 6.102837 5.947796 42 H 11.093348 5.195740 2.573333 4.785473 6.273272 43 H 11.398834 4.810915 3.530607 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591556 2.279672 0.000000 39 H 8.314379 4.705801 2.453754 0.000000 40 H 6.591413 6.321140 4.956601 4.303256 0.000000 41 H 4.195581 4.776339 4.296312 4.955367 2.475281 42 H 2.491682 7.491126 8.824391 10.690392 8.998610 43 H 3.228089 6.971479 8.519727 10.598534 9.611503 41 42 43 41 H 0.000000 42 H 6.658540 0.000000 43 H 7.237181 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259078 0.0643760 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9211640983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8870147160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000004 0.000007 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2591 816. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001400 -0.000000221 -0.000000078 2 9 -0.000000352 -0.000001656 0.000000023 3 9 -0.000001211 0.000001167 0.000000081 4 8 0.000001021 0.000000621 -0.000000014 5 1 0.000001171 0.000000764 -0.000000187 6 7 -0.000000118 0.000001988 0.000000013 7 7 0.000000791 0.000001500 -0.000000133 8 7 0.000000280 0.000001762 0.000000005 9 7 0.000000115 -0.000000160 -0.000000022 10 7 -0.000000948 -0.000001970 0.000000107 11 6 0.000000776 0.000001581 -0.000000223 12 6 -0.000000191 0.000002100 -0.000000026 13 6 0.000000218 0.000001645 0.000000006 14 6 0.000000500 0.000001127 0.000000017 15 6 -0.000000452 0.000000047 0.000000027 16 6 0.000000042 -0.000000475 -0.000000039 17 6 -0.000000310 -0.000000949 0.000000101 18 6 -0.000001334 -0.000000855 0.000000128 19 6 -0.000001596 -0.000000080 0.000000183 20 6 -0.000000916 0.000000325 0.000000100 21 6 -0.000000054 0.000000603 -0.000000054 22 6 0.000000384 0.000000098 -0.000000086 23 6 0.000001065 -0.000000732 -0.000000091 24 6 0.000000574 -0.000000596 -0.000000044 25 6 0.000000205 -0.000000923 0.000000006 26 6 0.000000590 -0.000001242 0.000000014 27 6 0.000000366 -0.000001603 -0.000000100 28 6 -0.000000411 -0.000001385 0.000000099 29 6 -0.000000814 -0.000001102 0.000000050 30 6 -0.000000509 -0.000000701 0.000000105 31 6 -0.000000670 -0.000001691 0.000000104 32 1 0.000000996 0.000001446 -0.000000104 33 1 -0.000000731 0.000002347 0.000000022 34 1 0.000000583 -0.000000581 -0.000000047 35 1 -0.000001629 -0.000001346 0.000000151 36 1 -0.000000430 0.000000896 0.000000021 37 1 0.000001646 -0.000001057 -0.000000134 38 1 0.000001227 -0.000001264 -0.000000109 39 1 0.000000710 -0.000001782 -0.000000048 40 1 -0.000001421 -0.000001021 0.000000154 41 1 -0.000000905 -0.000000544 0.000000115 42 1 -0.000000300 0.000001883 0.000000004 43 1 0.000000643 0.000002037 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000050 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities 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= 1.86D-11 DEPred=-2.21D-11 R=-8.44D-01 Trust test=-8.44D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.17737474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59554 0.40446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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-0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.211042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728678 5.240366 7.314411 2 9 0 -1.080636 8.017159 3.887087 3 9 0 3.943640 9.708283 4.068814 4 8 0 3.113781 5.632453 4.849628 5 1 0 3.281568 5.418362 3.910193 6 7 0 5.204483 7.488151 0.927140 7 7 0 4.347976 6.049860 2.433557 8 7 0 4.956660 7.084271 3.061631 9 7 0 2.067654 7.504417 8.474062 10 7 0 -0.542296 9.411737 15.372941 11 6 0 4.520714 6.341030 1.156760 12 6 0 5.456269 7.929031 2.149053 13 6 0 4.961090 7.153260 4.512926 14 6 0 3.563063 6.915929 5.054261 15 6 0 2.450689 8.030463 4.956297 16 6 0 1.092907 7.559654 4.618254 17 6 0 0.153884 8.435583 4.211424 18 6 0 0.396642 9.854092 4.352672 19 6 0 1.686414 10.264989 4.332960 20 6 0 2.694108 9.394448 4.473640 21 6 0 3.120444 7.537247 6.307381 22 6 0 2.339143 6.871186 7.369673 23 6 0 1.068099 5.464900 8.880174 24 6 0 1.346626 6.719929 9.346405 25 6 0 0.942621 7.281762 10.650056 26 6 0 0.409693 6.470461 11.659769 27 6 0 0.024053 7.013108 12.874840 28 6 0 0.173737 8.386765 13.098822 29 6 0 0.711684 9.207183 12.101211 30 6 0 1.091714 8.653232 10.888868 31 6 0 -0.222161 8.953577 14.356518 32 1 0 4.140492 5.702665 0.372639 33 1 0 5.982682 8.833395 2.414467 34 1 0 0.856266 6.508255 4.715171 35 1 0 -0.442539 10.492172 4.624926 36 1 0 3.766646 8.309325 6.712136 37 1 0 0.510273 4.672824 9.357730 38 1 0 0.302103 5.402362 11.507459 39 1 0 -0.386273 6.377708 13.651228 40 1 0 0.828273 10.270528 12.276875 41 1 0 1.508669 9.282384 10.111777 42 1 0 5.361612 8.118884 4.807329 43 1 0 5.603853 6.362607 4.907832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229663 0.000000 3 F 5.949978 5.304364 0.000000 4 O 2.854365 4.920004 4.232107 0.000000 5 H 3.745911 5.077706 4.343607 0.978021 0.000000 6 N 7.611241 6.967342 4.048312 4.816697 4.108557 7 N 5.598101 5.954229 4.027606 2.744971 1.927815 8 N 5.648539 6.164463 2.987652 2.949731 2.510228 9 N 2.566248 5.587037 5.270916 4.211313 5.162762 10 N 9.354014 11.582725 12.165313 11.763928 12.726491 11 C 6.850080 6.452845 4.489039 4.014825 3.157244 12 C 6.914099 6.764588 3.023122 4.249073 3.759574 13 C 4.685720 6.135181 2.785782 2.416355 2.488765 14 C 3.358684 4.913139 2.985496 1.375151 1.905476 15 C 3.723794 3.689668 2.414872 2.490285 2.933899 16 C 3.612833 2.338419 3.611810 2.802066 3.142725 17 C 4.724184 1.343247 4.000294 4.126237 4.356233 18 C 5.642047 2.402799 3.561325 5.045003 5.309830 19 C 5.842746 3.592786 2.339821 4.874907 5.119868 20 C 5.124298 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872085 3.225249 2.398610 3.203458 22 C 1.742211 5.013636 4.638879 2.912928 3.868704 23 C 1.714175 6.005165 7.030236 4.523073 5.440802 24 C 2.542454 6.113801 6.597553 4.952418 5.915275 25 C 3.988948 7.097332 7.629342 6.409299 7.373512 26 C 4.704784 8.063990 8.977464 7.375118 8.331297 27 C 6.080028 9.110882 10.008657 8.709573 9.670549 28 C 6.765877 9.304092 9.874190 9.180376 10.144010 29 C 6.299474 8.491196 8.672718 8.434111 9.383616 30 C 4.982984 7.358576 7.467245 7.048850 7.997609 31 C 8.196645 10.546224 11.124762 10.608456 11.571498 32 H 7.363339 6.705849 5.453938 4.593746 3.651420 33 H 7.417268 7.261219 2.767668 4.940307 4.603875 34 H 3.020710 2.591159 4.493310 2.425177 2.778119 35 H 6.287207 2.660313 4.490246 6.026174 6.334300 36 H 3.732902 5.618043 2.995924 3.325780 4.055102 37 H 2.445765 6.606323 8.069478 5.293592 6.157236 38 H 4.432044 8.174302 9.334623 7.230850 8.160632 39 H 6.776564 9.925140 11.030120 9.501260 10.452807 40 H 7.123153 8.894389 8.797380 9.049822 9.978153 41 H 4.920526 6.859451 6.529003 6.602166 7.518875 42 H 5.269681 6.508436 2.254382 3.352144 3.524805 43 H 4.697662 6.961454 3.828029 2.595567 2.698127 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172882 6.618407 6.149576 0.000000 10 N 15.665466 14.235331 13.682981 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804735 15.400101 12 C 1.323194 2.200122 1.340159 7.188097 14.596315 13 C 3.609606 2.432524 1.452940 4.917915 12.382565 14 C 4.478262 2.869539 2.437422 3.778572 11.382363 15 C 4.910356 3.726486 3.280995 3.577444 10.925765 16 C 5.525803 4.200935 4.192571 3.977492 11.034826 17 C 6.098582 5.142265 5.120032 4.764417 11.225730 18 C 6.359819 5.811044 5.489305 5.029822 11.069039 19 C 5.629143 5.334694 4.735795 4.991475 11.294971 20 C 4.744852 4.252468 3.528431 4.468561 11.369669 21 C 5.769977 4.327317 3.756564 2.409139 9.955589 22 C 7.077928 5.392145 5.045397 1.301677 8.877465 23 C 9.189885 7.256628 7.183224 2.307308 7.767040 24 C 9.292861 7.566014 7.256960 1.377057 6.865348 25 C 10.617964 8.979135 8.586949 2.459720 5.389566 26 C 11.798942 10.040417 9.745750 3.737195 4.831670 27 C 13.031119 11.342158 10.983385 4.876939 3.509228 28 C 13.200976 11.689024 11.194554 5.074827 2.595166 29 C 12.165533 10.800687 10.209828 4.230163 3.509776 30 C 10.840126 9.427252 8.869334 2.846669 4.832414 31 C 14.558301 13.094836 12.565387 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146046 33 H 2.151142 3.228109 2.128609 7.335688 14.520051 34 H 5.849476 4.196180 4.458612 4.072967 11.134372 35 H 7.388276 6.890955 6.573357 5.481203 10.802644 36 H 6.017299 4.873332 4.030270 2.576593 9.736110 37 H 10.051692 8.035444 8.076279 3.350258 7.729681 38 H 11.845970 9.956106 9.789062 4.091125 5.632943 39 H 13.942456 12.180179 11.882160 5.839031 3.491987 40 H 12.478354 11.273564 10.588509 4.863005 3.493080 41 H 10.061604 8.801474 8.150147 2.481076 5.648277 42 H 3.934257 3.308037 2.069267 4.967158 12.172090 43 H 4.155990 2.792323 2.085213 5.150381 12.513627 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644962 4.113929 2.695955 1.577706 0.000000 16 C 5.021638 5.027158 3.890899 2.589625 1.476316 17 C 5.726022 5.711852 4.984424 3.826515 2.448320 18 C 6.289947 5.844795 5.306069 4.376215 2.812313 19 C 5.789556 4.943476 4.520923 3.906186 2.442494 20 C 4.864314 3.896240 3.188052 2.689843 1.467197 21 C 5.469972 4.785527 2.599134 1.467058 1.586588 22 C 6.606104 6.171741 3.887825 2.619373 2.679692 23 C 8.505250 8.404520 6.089236 4.792488 4.887789 24 C 8.791398 8.375737 6.051004 4.834616 4.712696 25 C 10.188738 9.646710 7.336823 6.189787 5.937483 26 C 11.279647 10.865038 8.500517 7.333138 7.178844 27 C 12.569210 12.057794 9.711621 8.584608 8.344273 28 C 12.872222 12.166022 9.907467 8.852449 8.462398 29 C 11.937527 11.099108 8.936338 7.939755 7.447054 30 C 10.574415 9.795824 7.607538 6.570269 6.118011 31 C 14.267231 13.502461 11.269585 10.247532 9.816334 32 H 1.080243 3.137455 4.463136 4.870628 5.411469 33 H 3.151358 1.079550 2.875767 4.061988 4.424994 34 H 5.110620 5.455602 4.160110 2.758247 2.217531 35 H 7.341256 6.891703 6.352958 5.386899 3.813212 36 H 5.941802 4.880694 2.756757 2.175212 2.211894 37 H 9.280218 9.329028 7.030964 5.733314 5.866137 38 H 11.216717 10.978581 8.584597 7.387050 7.378419 39 H 13.423547 12.993919 10.616230 9.476011 9.294180 40 H 12.358480 11.378652 9.331476 8.420128 7.825662 41 H 9.895267 8.989999 6.913719 5.949715 5.388291 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904381 3.175897 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727805 2.346116 1.339060 0.000000 21 C 2.639045 3.741727 4.075262 3.659967 2.644535 22 C 3.097967 4.146954 4.666191 4.600607 3.857442 23 C 4.748955 5.608740 6.341462 6.640808 6.123952 24 C 4.808838 5.543837 5.971836 6.149597 5.719493 25 C 6.040069 6.588580 6.824369 7.025565 6.758643 26 C 7.157936 7.707463 8.052503 8.349286 8.087564 27 C 8.343403 8.780380 8.990960 9.289881 9.131272 28 C 8.570240 8.887554 8.871183 9.091548 9.042204 29 C 7.671658 7.947028 7.781877 7.900302 7.883204 30 C 6.365258 6.746492 6.681845 6.777268 6.653737 31 C 9.925029 10.165267 10.063338 10.287573 10.313596 32 H 5.546300 6.172371 6.862320 6.520848 5.704341 33 H 5.512621 6.112462 6.000192 4.918129 3.920420 34 H 1.082050 2.112272 3.396659 3.866301 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477819 4.395628 4.394349 3.716513 2.709002 37 H 5.579953 6.385125 7.204794 7.609463 7.135629 38 H 7.262261 7.902818 8.427207 8.776953 8.434041 39 H 9.229279 9.676597 9.957980 10.307139 10.139901 40 H 8.128551 8.298995 7.946869 7.990133 8.070894 41 H 5.772300 6.112829 5.893280 5.864455 5.762500 42 H 4.309330 5.251269 5.279071 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093788 4.721046 3.028333 2.508332 1.400622 27 C 7.279689 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209047 4.270205 2.794400 29 C 6.493017 5.522043 4.950434 3.765441 2.422072 30 C 5.133341 4.137209 3.768405 2.486330 1.400069 31 C 8.829926 7.727395 6.620119 5.705393 4.229604 32 H 6.295027 7.319070 9.048441 9.453518 10.878659 33 H 5.002719 6.455983 8.792341 8.602995 9.779300 34 H 2.953042 3.062193 4.298920 4.661929 5.985701 35 H 4.925148 5.327563 6.757412 6.302641 6.966174 36 H 1.085130 2.130343 4.480323 3.914339 4.953606 37 H 4.931788 3.482805 1.080099 2.211391 2.943397 38 H 6.288210 4.840274 2.737387 2.738095 2.162764 39 H 8.220321 6.865082 5.070638 4.653123 3.404455 40 H 6.954116 6.157831 5.889750 4.632829 3.404753 41 H 4.485170 3.744689 4.035360 2.679222 2.147706 42 H 2.758857 4.154236 6.485827 6.219357 7.373311 43 H 3.083154 4.120394 6.095773 6.160567 7.452856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912501 13.227523 13.597621 12.712112 11.339840 33 H 11.050668 12.175308 12.169584 11.034317 9.786190 34 H 6.959044 8.217521 8.618599 7.865031 6.539946 35 H 8.147973 8.965639 8.753253 7.673217 6.706161 36 H 6.255367 7.325715 7.328353 6.259479 4.971783 37 H 2.922499 4.252459 5.282272 5.303553 4.304197 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736376 9.784410 8.718196 7.450012 43 H 8.519365 9.748361 10.033728 9.152575 7.834485 31 32 33 34 35 31 C 0.000000 32 H 15.005001 0.000000 33 H 13.458347 4.167036 0.000000 34 H 10.004908 5.503881 6.081090 0.000000 35 H 9.854934 7.875627 6.994364 4.191257 0.000000 36 H 8.646515 6.864668 4.863685 3.962579 5.180589 37 H 6.621873 9.745302 9.770696 5.004185 7.561223 38 H 4.582916 11.781665 11.257152 6.904004 8.592434 39 H 2.675718 14.045221 13.147578 9.022974 9.919985 40 H 2.676319 13.173724 11.220534 8.445996 7.759923 41 H 4.595836 10.704751 8.914425 6.102850 5.947800 42 H 11.093343 5.195740 2.573333 4.785473 6.273271 43 H 11.398826 4.810917 3.530605 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591556 2.279671 0.000000 39 H 8.314378 4.705800 2.453754 0.000000 40 H 6.591409 6.321141 4.956601 4.303256 0.000000 41 H 4.195577 4.776340 4.296312 4.955367 2.475281 42 H 2.491681 7.491125 8.824391 10.690390 8.998603 43 H 3.228088 6.971478 8.519724 10.598529 9.611493 41 42 43 41 H 0.000000 42 H 6.658534 0.000000 43 H 7.237173 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259075 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209267878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8867774112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2231 211. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001340 -0.000000239 -0.000000127 2 9 -0.000000409 -0.000001703 0.000000030 3 9 -0.000001126 0.000001217 0.000000173 4 8 0.000001053 0.000000590 -0.000000119 5 1 0.000001154 0.000000751 -0.000000157 6 7 -0.000000084 0.000002059 -0.000000052 7 7 0.000000846 0.000001327 -0.000000050 8 7 0.000000331 0.000001758 -0.000000034 9 7 0.000000068 -0.000000145 -0.000000067 10 7 -0.000000948 -0.000001932 0.000000120 11 6 0.000000702 0.000001739 -0.000000117 12 6 -0.000000274 0.000002058 -0.000000115 13 6 0.000000212 0.000001628 0.000000030 14 6 0.000000515 0.000001194 0.000000068 15 6 -0.000000509 0.000000047 -0.000000057 16 6 0.000000105 -0.000000445 0.000000049 17 6 -0.000000231 -0.000000814 0.000000105 18 6 -0.000001402 -0.000001045 0.000000123 19 6 -0.000001533 0.000000143 0.000000101 20 6 -0.000001045 0.000000138 0.000000129 21 6 -0.000000027 0.000000510 -0.000000064 22 6 0.000000467 0.000000091 0.000000005 23 6 0.000001167 -0.000000781 -0.000000094 24 6 0.000000566 -0.000000526 -0.000000071 25 6 0.000000204 -0.000000894 0.000000021 26 6 0.000000655 -0.000001274 0.000000005 27 6 0.000000378 -0.000001535 -0.000000026 28 6 -0.000000391 -0.000001400 0.000000074 29 6 -0.000000877 -0.000001074 0.000000091 30 6 -0.000000546 -0.000000732 0.000000079 31 6 -0.000000722 -0.000001745 0.000000060 32 1 0.000000989 0.000001462 -0.000000084 33 1 -0.000000762 0.000002347 0.000000031 34 1 0.000000580 -0.000000546 -0.000000011 35 1 -0.000001610 -0.000001347 0.000000108 36 1 -0.000000446 0.000000900 -0.000000006 37 1 0.000001645 -0.000001064 -0.000000135 38 1 0.000001270 -0.000001265 -0.000000094 39 1 0.000000738 -0.000001782 -0.000000047 40 1 -0.000001463 -0.000001031 0.000000133 41 1 -0.000000926 -0.000000538 0.000000096 42 1 -0.000000308 0.000001879 -0.000000002 43 1 0.000000654 0.000002023 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000056 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities 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= 1.27D-11 DEPred=-5.21D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.08215894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50959 0.49041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.729218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728668 5.240370 7.314411 2 9 0 -1.080623 8.017127 3.887040 3 9 0 3.943644 9.708291 4.068852 4 8 0 3.113790 5.632454 4.849636 5 1 0 3.281580 5.418360 3.910202 6 7 0 5.204459 7.488169 0.927145 7 7 0 4.347986 6.049861 2.433565 8 7 0 4.956658 7.084279 3.061637 9 7 0 2.067656 7.504417 8.474068 10 7 0 -0.542278 9.411737 15.372953 11 6 0 4.520709 6.341037 1.156767 12 6 0 5.456245 7.929050 2.149058 13 6 0 4.961092 7.153266 4.512931 14 6 0 3.563066 6.915931 5.054268 15 6 0 2.450686 8.030461 4.956298 16 6 0 1.092911 7.559643 4.618244 17 6 0 0.153890 8.435562 4.211389 18 6 0 0.396637 9.854074 4.352625 19 6 0 1.686408 10.264983 4.332934 20 6 0 2.694103 9.394446 4.473642 21 6 0 3.120440 7.537249 6.307385 22 6 0 2.339141 6.871187 7.369677 23 6 0 1.068092 5.464903 8.880176 24 6 0 1.346625 6.719929 9.346409 25 6 0 0.942624 7.281762 10.650062 26 6 0 0.409664 6.470467 11.659763 27 6 0 0.024028 7.013113 12.874836 28 6 0 0.173747 8.386765 13.098831 29 6 0 0.711726 9.207177 12.101233 30 6 0 1.091751 8.653226 10.888888 31 6 0 -0.222147 8.953577 14.356528 32 1 0 4.140491 5.702668 0.372647 33 1 0 5.982645 8.833422 2.414469 34 1 0 0.856273 6.508244 4.715170 35 1 0 -0.442553 10.492151 4.624853 36 1 0 3.766636 8.309333 6.712139 37 1 0 0.510266 4.672827 9.357730 38 1 0 0.302044 5.402372 11.507443 39 1 0 -0.386324 6.377718 13.651214 40 1 0 0.828343 10.270516 12.276907 41 1 0 1.508730 9.282373 10.111806 42 1 0 5.361613 8.118889 4.807336 43 1 0 5.603856 6.362613 4.907834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229663 0.000000 3 F 5.949966 5.304371 0.000000 4 O 2.854366 4.919996 4.232108 0.000000 5 H 3.745911 5.077690 4.343617 0.978021 0.000000 6 N 7.611234 6.967282 4.048323 4.816692 4.108553 7 N 5.598103 5.954201 4.027626 2.744972 1.927815 8 N 5.648540 6.164435 2.987661 2.949729 2.510226 9 N 2.566248 5.587070 5.270894 4.211312 5.162762 10 N 9.354015 11.582787 12.165284 11.763928 12.726492 11 C 6.850075 6.452796 4.489058 4.014822 3.157242 12 C 6.914095 6.764539 3.023123 4.249068 3.759570 13 C 4.685725 6.135170 2.785778 2.416354 2.488763 14 C 3.358686 4.913136 2.985491 1.375151 1.905477 15 C 3.723790 3.689666 2.414871 2.490286 2.933900 16 C 3.612829 2.338418 3.611814 2.802062 3.142720 17 C 4.724185 1.343247 4.000299 4.126231 4.356221 18 C 5.642052 2.402798 3.561325 5.044999 5.309820 19 C 5.842750 3.592789 2.339821 4.874908 5.119866 20 C 5.124293 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872092 3.225232 2.398608 3.203458 22 C 1.742210 5.013654 4.638861 2.912928 3.868703 23 C 1.714175 6.005184 7.030219 4.523074 5.440802 24 C 2.542454 6.113834 6.597532 4.952418 5.915275 25 C 3.988949 7.097377 7.629318 6.409299 7.373512 26 C 4.704785 8.064015 8.977441 7.375120 8.331298 27 C 6.080028 9.110915 10.008632 8.709574 9.670550 28 C 6.765878 9.304149 9.874162 9.180376 10.144011 29 C 6.299476 8.491272 8.672690 8.434110 9.383616 30 C 4.982985 7.358649 7.467218 7.048849 7.997610 31 C 8.196646 10.546284 11.124733 10.608456 11.571499 32 H 7.363334 6.705796 5.453962 4.593743 3.651418 33 H 7.417261 7.261167 2.767653 4.940300 4.603870 34 H 3.020700 2.591157 4.493316 2.425174 2.778117 35 H 6.287220 2.660309 4.490245 6.026173 6.334291 36 H 3.732905 5.618050 2.995894 3.325779 4.055102 37 H 2.445764 6.606340 8.069462 5.293593 6.157236 38 H 4.432045 8.174305 9.334603 7.230853 8.160634 39 H 6.776564 9.925161 11.030095 9.501262 10.452808 40 H 7.123154 8.894481 8.797350 9.049820 9.978153 41 H 4.920527 6.859542 6.528974 6.602163 7.518875 42 H 5.269686 6.508434 2.254372 3.352143 3.524804 43 H 4.697672 6.961444 3.828023 2.595564 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618407 6.149573 0.000000 10 N 15.665454 14.235331 13.682976 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804730 15.400096 12 C 1.323194 2.200122 1.340159 7.188088 14.596302 13 C 3.609606 2.432523 1.452940 4.917915 12.382562 14 C 4.478256 2.869540 2.437420 3.778571 11.382361 15 C 4.910338 3.726487 3.280990 3.577448 10.925770 16 C 5.525771 4.200926 4.192557 3.977506 11.034847 17 C 6.098529 5.142243 5.120007 4.764447 11.225777 18 C 6.359761 5.811022 5.489281 5.029859 11.069095 19 C 5.629101 5.334684 4.735780 4.991499 11.295003 20 C 4.744831 4.252469 3.528425 4.468562 11.369671 21 C 5.769968 4.327317 3.756562 2.409138 9.955587 22 C 7.077919 5.392146 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183224 2.307308 7.767042 24 C 9.292852 7.566015 7.256959 1.377057 6.865348 25 C 10.617954 8.979136 8.586947 2.459720 5.389566 26 C 11.798935 10.040419 9.745752 3.737197 4.831670 27 C 13.031111 11.342160 10.983386 4.876941 3.509229 28 C 13.200965 11.689025 11.194551 5.074827 2.595166 29 C 12.165520 10.800686 10.209820 4.230161 3.509775 30 C 10.840113 9.427251 8.869327 2.846666 4.832414 31 C 14.558290 13.094836 12.565383 6.476620 1.159962 32 H 2.151165 2.100233 3.131396 8.554295 16.146042 33 H 2.151142 3.228109 2.128609 7.335675 14.520033 34 H 5.849454 4.196176 4.458604 4.072974 11.134385 35 H 7.388213 6.890932 6.573334 5.481255 10.802726 36 H 6.017292 4.873333 4.030269 2.576590 9.736104 37 H 10.051685 8.035445 8.076279 3.350257 7.729685 38 H 11.845967 9.956111 9.789069 4.091130 5.632943 39 H 13.942449 12.180182 11.882164 5.839033 3.491988 40 H 12.478339 11.273562 10.588498 4.863002 3.493079 41 H 10.061590 8.801471 8.150135 2.481071 5.648277 42 H 3.934258 3.308037 2.069268 4.967158 12.172085 43 H 4.155994 2.792317 2.085212 5.150384 12.513626 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054392 3.612587 1.517844 0.000000 15 C 4.644952 4.113912 2.695957 1.577708 0.000000 16 C 5.021615 5.027130 3.890894 2.589623 1.476314 17 C 5.725981 5.711807 4.984416 3.826513 2.448319 18 C 6.289905 5.844746 5.306064 4.376215 2.812313 19 C 5.789529 4.943438 4.520923 3.906190 2.442498 20 C 4.864304 3.896217 3.188051 2.689843 1.467196 21 C 5.469967 4.785518 2.599136 1.467057 1.586589 22 C 6.606099 6.171733 3.887826 2.619373 2.679693 23 C 8.505246 8.404514 6.089240 4.792489 4.887788 24 C 8.791394 8.375729 6.051005 4.834616 4.712698 25 C 10.188734 9.646701 7.336823 6.189786 5.937486 26 C 11.279644 10.865034 8.500524 7.333140 7.178843 27 C 12.569206 12.057788 9.711627 8.584609 8.344274 28 C 12.872217 12.166012 9.907465 8.852448 8.462402 29 C 11.937522 11.099093 8.936329 7.939752 7.447062 30 C 10.574410 9.795809 7.607529 6.570265 6.118019 31 C 14.267226 13.502449 11.269582 10.247531 9.816339 32 H 1.080243 3.137454 4.463135 4.870626 5.411462 33 H 3.151358 1.079550 2.875767 4.061978 4.424972 34 H 5.110605 5.455582 4.160107 2.758247 2.217530 35 H 7.341208 6.891652 6.352957 5.386904 3.813215 36 H 5.941798 4.880687 2.756761 2.175211 2.211893 37 H 9.280213 9.329022 7.030967 5.733314 5.866135 38 H 11.216715 10.978582 8.584611 7.387056 7.378415 39 H 13.423543 12.993916 10.616239 9.476014 9.294178 40 H 12.358474 11.378633 9.331462 8.420122 7.825673 41 H 9.895261 8.989979 6.913704 5.949709 5.388305 42 H 4.146628 2.666728 1.086057 2.177809 2.916078 43 H 3.904379 3.175903 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639047 3.741735 4.075275 3.659978 2.644533 22 C 3.097974 4.146971 4.666212 4.600622 3.857441 23 C 4.748959 5.608756 6.341482 6.640820 6.123949 24 C 4.808850 5.543865 5.971869 6.149618 5.719493 25 C 6.040085 6.588616 6.824412 7.025591 6.758644 26 C 7.157941 7.707483 8.052530 8.349303 8.087561 27 C 8.343411 8.780406 8.990994 9.289901 9.131270 28 C 8.570260 8.887598 8.871235 9.091579 9.042207 29 C 7.671687 7.947087 7.781946 7.900343 7.883212 30 C 6.365289 6.746551 6.681913 6.777309 6.653745 31 C 9.925049 10.165313 10.063393 10.287605 10.313599 32 H 5.546278 6.172329 6.862276 6.520822 5.704334 33 H 5.512589 6.112413 6.000138 4.918082 3.920389 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477820 4.395636 4.394363 3.716522 2.708997 37 H 5.579956 6.385139 7.204812 7.609474 7.135625 38 H 7.262255 7.902821 8.427219 8.776960 8.434035 39 H 9.229281 9.676613 9.958004 10.307152 10.139896 40 H 8.128588 8.299067 7.946952 7.990182 8.070905 41 H 5.772342 6.112904 5.893366 5.864508 5.762514 42 H 4.309331 5.251268 5.279073 4.282279 2.975569 43 H 4.676042 5.872332 6.293941 5.559263 4.224595 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028332 2.508333 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493014 5.522041 4.950436 3.765441 2.422072 30 C 5.133337 4.137208 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620121 5.705394 4.229604 32 H 6.295022 7.319066 9.048436 9.453513 10.878655 33 H 5.002707 6.455972 8.792332 8.602984 9.779287 34 H 2.953041 3.062194 4.298918 4.661934 5.985710 35 H 4.925168 5.327594 6.757444 6.302691 6.966237 36 H 1.085130 2.130343 4.480324 3.914338 4.953603 37 H 4.931787 3.482804 1.080099 2.211392 2.943399 38 H 6.288216 4.840277 2.737384 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954110 6.157828 5.889753 4.632829 3.404753 41 H 4.485163 3.744686 4.035363 2.679222 2.147706 42 H 2.758861 4.154238 6.485830 6.219358 7.373310 43 H 3.083159 4.120399 6.095780 6.160572 7.452859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912496 13.227519 13.597617 12.712109 11.339838 33 H 11.050662 12.175299 12.169568 11.034295 9.786168 34 H 6.959041 8.217522 8.618611 7.865052 6.539968 35 H 8.148017 8.965691 8.753330 7.673316 6.706256 36 H 6.255372 7.325717 7.328348 6.259467 4.971771 37 H 2.922497 4.252459 5.282274 5.303558 4.304202 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613644 9.736381 9.784407 8.718185 7.450001 43 H 8.519378 9.748372 10.033729 9.152566 7.834475 31 32 33 34 35 31 C 0.000000 32 H 15.004997 0.000000 33 H 13.458330 4.167036 0.000000 34 H 10.004920 5.503867 6.081066 0.000000 35 H 9.855014 7.875576 6.994308 4.191256 0.000000 36 H 8.646510 6.864664 4.863674 3.962577 5.180611 37 H 6.621876 9.745297 9.770688 5.004182 7.561252 38 H 4.582916 11.781660 11.257153 6.903990 8.592457 39 H 2.675719 14.045215 13.147573 9.022968 9.920026 40 H 2.676319 13.173722 11.220506 8.446025 7.760040 41 H 4.595836 10.704750 8.914396 6.102882 5.947918 42 H 11.093339 5.195741 2.573334 4.785474 6.273278 43 H 11.398826 4.810913 3.530616 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279662 0.000000 39 H 8.314384 4.705798 2.453753 0.000000 40 H 6.591392 6.321147 4.956601 4.303256 0.000000 41 H 4.195555 4.776346 4.296313 4.955367 2.475281 42 H 2.491685 7.491128 8.824406 10.690400 8.998585 43 H 3.228097 6.971485 8.519748 10.598546 9.611476 41 42 43 41 H 0.000000 42 H 6.658514 0.000000 43 H 7.237153 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259073 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209944338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8868450532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000016 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2786 82. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001450 -0.000000232 -0.000000052 2 9 -0.000000191 -0.000001607 0.000000046 3 9 -0.000001333 0.000001078 0.000000041 4 8 0.000001050 0.000000678 0.000000035 5 1 0.000001190 0.000000820 -0.000000155 6 7 -0.000000187 0.000001993 0.000000106 7 7 0.000000788 0.000001592 -0.000000246 8 7 0.000000240 0.000001775 0.000000032 9 7 0.000000099 -0.000000134 0.000000053 10 7 -0.000000991 -0.000001975 0.000000099 11 6 0.000000758 0.000001426 -0.000000228 12 6 -0.000000084 0.000002133 0.000000024 13 6 0.000000251 0.000001741 -0.000000035 14 6 0.000000301 0.000000669 -0.000000058 15 6 -0.000000131 0.000000427 0.000000100 16 6 -0.000000101 -0.000000554 -0.000000063 17 6 -0.000000651 -0.000001116 0.000000079 18 6 -0.000001157 -0.000000663 0.000000094 19 6 -0.000001496 -0.000000382 0.000000239 20 6 -0.000000951 0.000000616 0.000000025 21 6 0.000000036 0.000000681 -0.000000076 22 6 0.000000303 0.000000041 -0.000000173 23 6 0.000001084 -0.000000644 -0.000000098 24 6 0.000000493 -0.000000683 0.000000013 25 6 0.000000217 -0.000000917 -0.000000022 26 6 0.000000639 -0.000001193 -0.000000031 27 6 0.000000386 -0.000001554 -0.000000073 28 6 -0.000000448 -0.000001426 0.000000086 29 6 -0.000000844 -0.000001114 0.000000025 30 6 -0.000000555 -0.000000761 0.000000093 31 6 -0.000000590 -0.000001689 0.000000121 32 1 0.000000992 0.000001424 -0.000000135 33 1 -0.000000691 0.000002369 0.000000038 34 1 0.000000581 -0.000000680 -0.000000065 35 1 -0.000001705 -0.000001322 0.000000191 36 1 -0.000000387 0.000000891 0.000000070 37 1 0.000001649 -0.000001037 -0.000000132 38 1 0.000001269 -0.000001292 -0.000000098 39 1 0.000000740 -0.000001781 -0.000000030 40 1 -0.000001455 -0.000001004 0.000000156 41 1 -0.000000926 -0.000000535 0.000000102 42 1 -0.000000301 0.000001899 0.000000002 43 1 0.000000659 0.000002040 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000052 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities 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= -2.73D-11 DEPred=-9.73D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.47189066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63100 0.36900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.683962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728673 5.240368 7.314411 2 9 0 -1.080627 8.017144 3.887058 3 9 0 3.943644 9.708287 4.068835 4 8 0 3.113784 5.632453 4.849633 5 1 0 3.281573 5.418361 3.910198 6 7 0 5.204468 7.488161 0.927143 7 7 0 4.347982 6.049859 2.433562 8 7 0 4.956659 7.084274 3.061635 9 7 0 2.067654 7.504418 8.474065 10 7 0 -0.542286 9.411735 15.372949 11 6 0 4.520711 6.341033 1.156764 12 6 0 5.456255 7.929041 2.149057 13 6 0 4.961091 7.153262 4.512930 14 6 0 3.563064 6.915930 5.054265 15 6 0 2.450688 8.030463 4.956298 16 6 0 1.092909 7.559650 4.618248 17 6 0 0.153889 8.435574 4.211403 18 6 0 0.396641 9.854084 4.352643 19 6 0 1.686413 10.264987 4.332944 20 6 0 2.694107 9.394447 4.473641 21 6 0 3.120441 7.537248 6.307384 22 6 0 2.339141 6.871187 7.369675 23 6 0 1.068094 5.464902 8.880175 24 6 0 1.346624 6.719929 9.346407 25 6 0 0.942622 7.281762 10.650059 26 6 0 0.409681 6.470463 11.659767 27 6 0 0.024044 7.013109 12.874840 28 6 0 0.173743 8.386764 13.098828 29 6 0 0.711703 9.207180 12.101222 30 6 0 1.091730 8.653230 10.888878 31 6 0 -0.222153 8.953576 14.356525 32 1 0 4.140491 5.702666 0.372644 33 1 0 5.982661 8.833409 2.414469 34 1 0 0.856269 6.508250 4.715171 35 1 0 -0.442544 10.492164 4.624881 36 1 0 3.766641 8.309328 6.712138 37 1 0 0.510269 4.672826 9.357730 38 1 0 0.302079 5.402366 11.507453 39 1 0 -0.386293 6.377711 13.651224 40 1 0 0.828304 10.270522 12.276891 41 1 0 1.508695 9.282380 10.111791 42 1 0 5.361613 8.118885 4.807333 43 1 0 5.603854 6.362608 4.907834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229666 0.000000 3 F 5.949972 5.304367 0.000000 4 O 2.854364 4.919999 4.232107 0.000000 5 H 3.745911 5.077697 4.343612 0.978021 0.000000 6 N 7.611236 6.967305 4.048315 4.816693 4.108554 7 N 5.598102 5.954213 4.027617 2.744972 1.927816 8 N 5.648539 6.164446 2.987656 2.949730 2.510227 9 N 2.566248 5.587057 5.270904 4.211312 5.162762 10 N 9.354014 11.582763 12.165299 11.763927 12.726491 11 C 6.850077 6.452816 4.489048 4.014823 3.157243 12 C 6.914096 6.764558 3.023120 4.249070 3.759571 13 C 4.685722 6.135175 2.785780 2.416355 2.488764 14 C 3.358684 4.913137 2.985493 1.375151 1.905476 15 C 3.723793 3.689667 2.414871 2.490285 2.933900 16 C 3.612832 2.338419 3.611812 2.802064 3.142722 17 C 4.724187 1.343247 4.000296 4.126233 4.356226 18 C 5.642053 2.402799 3.561325 5.045001 5.309824 19 C 5.842750 3.592788 2.339821 4.874907 5.119867 20 C 5.124296 4.060747 1.350447 3.803958 4.058552 21 C 2.868237 4.872089 3.225240 2.398609 3.203458 22 C 1.742210 5.013647 4.638870 2.912928 3.868703 23 C 1.714175 6.005178 7.030227 4.523073 5.440802 24 C 2.542454 6.113822 6.597542 4.952417 5.915275 25 C 3.988949 7.097360 7.629330 6.409298 7.373512 26 C 4.704784 8.064010 8.977452 7.375118 8.331297 27 C 6.080028 9.110906 10.008645 8.709572 9.670549 28 C 6.765877 9.304127 9.874176 9.180375 10.144010 29 C 6.299475 8.491239 8.672704 8.434110 9.383616 30 C 4.982984 7.358616 7.467232 7.048849 7.997610 31 C 8.196645 10.546261 11.124748 10.608455 11.571498 32 H 7.363336 6.705818 5.453950 4.593745 3.651419 33 H 7.417263 7.261188 2.767657 4.940303 4.603872 34 H 3.020706 2.591158 4.493314 2.425175 2.778118 35 H 6.287218 2.660311 4.490245 6.026174 6.334295 36 H 3.732903 5.618048 2.995908 3.325779 4.055102 37 H 2.445764 6.606336 8.069470 5.293592 6.157236 38 H 4.432044 8.174311 9.334613 7.230850 8.160632 39 H 6.776564 9.925159 11.030107 9.501260 10.452807 40 H 7.123154 8.894438 8.797365 9.049821 9.978153 41 H 4.920526 6.859498 6.528989 6.602165 7.518875 42 H 5.269683 6.508435 2.254377 3.352143 3.524805 43 H 4.697666 6.961448 3.828025 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618407 6.149575 0.000000 10 N 15.665459 14.235331 13.682979 7.618677 0.000000 11 C 1.355047 1.320920 2.090692 7.804732 15.400099 12 C 1.323194 2.200122 1.340159 7.188091 14.596308 13 C 3.609606 2.432524 1.452940 4.917914 12.382563 14 C 4.478258 2.869540 2.437421 3.778571 11.382362 15 C 4.910345 3.726488 3.280993 3.577446 10.925768 16 C 5.525784 4.200931 4.192564 3.977499 11.034838 17 C 6.098549 5.142253 5.120018 4.764434 11.225758 18 C 6.359783 5.811032 5.489291 5.029845 11.069074 19 C 5.629116 5.334689 4.735786 4.991490 11.294992 20 C 4.744838 4.252469 3.528428 4.468562 11.369672 21 C 5.769971 4.327318 3.756563 2.409138 9.955588 22 C 7.077922 5.392146 5.045396 1.301677 8.877465 23 C 9.189879 7.256629 7.183224 2.307308 7.767041 24 C 9.292855 7.566015 7.256959 1.377057 6.865348 25 C 10.617958 8.979136 8.586948 2.459720 5.389566 26 C 11.798937 10.040418 9.745750 3.737196 4.831670 27 C 13.031114 11.342159 10.983385 4.876940 3.509228 28 C 13.200969 11.689025 11.194552 5.074827 2.595166 29 C 12.165525 10.800688 10.209824 4.230162 3.509776 30 C 10.840118 9.427252 8.869331 2.846668 4.832414 31 C 14.558294 13.094837 12.565385 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554297 16.146044 33 H 2.151142 3.228110 2.128609 7.335680 14.520040 34 H 5.849463 4.196179 4.458608 4.072970 11.134379 35 H 7.388237 6.890942 6.573344 5.481236 10.802696 36 H 6.017294 4.873333 4.030269 2.576592 9.736107 37 H 10.051687 8.035444 8.076279 3.350258 7.729682 38 H 11.845966 9.956108 9.789064 4.091127 5.632943 39 H 13.942451 12.180180 11.882161 5.839032 3.491987 40 H 12.478346 11.273564 10.588504 4.863004 3.493080 41 H 10.061596 8.801474 8.150142 2.481074 5.648277 42 H 3.934257 3.308037 2.069268 4.967158 12.172087 43 H 4.155993 2.792319 2.085212 5.150383 12.513626 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644957 4.113919 2.695956 1.577708 0.000000 16 C 5.021625 5.027141 3.890896 2.589624 1.476315 17 C 5.725998 5.711824 4.984419 3.826514 2.448320 18 C 6.289922 5.844765 5.306066 4.376215 2.812313 19 C 5.789540 4.943452 4.520923 3.906188 2.442496 20 C 4.864308 3.896225 3.188051 2.689844 1.467196 21 C 5.469969 4.785521 2.599135 1.467057 1.586588 22 C 6.606101 6.171735 3.887825 2.619373 2.679692 23 C 8.505248 8.404516 6.089238 4.792488 4.887788 24 C 8.791396 8.375731 6.051004 4.834615 4.712697 25 C 10.188736 9.646704 7.336823 6.189787 5.937485 26 C 11.279645 10.865035 8.500520 7.333139 7.178844 27 C 12.569208 12.057789 9.711623 8.584608 8.344274 28 C 12.872219 12.166016 9.907466 8.852448 8.462400 29 C 11.937525 11.099100 8.936334 7.939754 7.447058 30 C 10.574412 9.795816 7.607534 6.570267 6.118015 31 C 14.267228 13.502454 11.269583 10.247531 9.816337 32 H 1.080243 3.137455 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061982 4.424980 34 H 5.110612 5.455590 4.160109 2.758247 2.217531 35 H 7.341227 6.891672 6.352958 5.386903 3.813214 36 H 5.941800 4.880689 2.756759 2.175211 2.211893 37 H 9.280215 9.329024 7.030965 5.733314 5.866136 38 H 11.216716 10.978579 8.584602 7.387052 7.378417 39 H 13.423544 12.993915 10.616233 9.476011 9.294180 40 H 12.358477 11.378642 9.331470 8.420126 7.825668 41 H 9.895264 8.989989 6.913713 5.949713 5.388298 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639046 3.741732 4.075270 3.659974 2.644534 22 C 3.097971 4.146964 4.666204 4.600616 3.857442 23 C 4.748958 5.608751 6.341476 6.640817 6.123952 24 C 4.808845 5.543854 5.971858 6.149610 5.719494 25 C 6.040079 6.588602 6.824397 7.025582 6.758645 26 C 7.157941 7.707478 8.052523 8.349299 8.087564 27 C 8.343409 8.780399 8.990985 9.289896 9.131273 28 C 8.570252 8.887581 8.871216 9.091569 9.042207 29 C 7.671673 7.947061 7.781917 7.900327 7.883209 30 C 6.365274 6.746524 6.681884 6.777292 6.653742 31 C 9.925041 10.165295 10.063373 10.287594 10.313599 32 H 5.546287 6.172346 6.862294 6.520832 5.704336 33 H 5.512602 6.112432 6.000159 4.918100 3.920400 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477820 4.395633 4.394359 3.716519 2.709000 37 H 5.579956 6.385136 7.204807 7.609471 7.135628 38 H 7.262260 7.902826 8.427221 8.776961 8.434040 39 H 9.229283 9.676611 9.958000 10.307151 10.139901 40 H 8.128570 8.299034 7.946915 7.990161 8.070901 41 H 5.772320 6.112868 5.893326 5.864484 5.762508 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973830 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493016 5.522042 4.950435 3.765441 2.422072 30 C 5.133340 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620120 5.705393 4.229604 32 H 6.295024 7.319068 9.048439 9.453515 10.878657 33 H 5.002711 6.455976 8.792335 8.602988 9.779291 34 H 2.953041 3.062193 4.298919 4.661932 5.985706 35 H 4.925161 5.327583 6.757435 6.302673 6.966214 36 H 1.085130 2.130343 4.480324 3.914338 4.953605 37 H 4.931788 3.482805 1.080099 2.211391 2.943398 38 H 6.288212 4.840275 2.737386 2.738096 2.162764 39 H 8.220322 6.865082 5.070638 4.653123 3.404455 40 H 6.954114 6.157830 5.889751 4.632829 3.404753 41 H 4.485167 3.744688 4.035361 2.679222 2.147706 42 H 2.758859 4.154237 6.485828 6.219357 7.373310 43 H 3.083157 4.120397 6.095776 6.160569 7.452857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912498 13.227521 13.597619 12.712111 11.339839 33 H 11.050663 12.175301 12.169574 11.034305 9.786178 34 H 6.959044 8.217523 8.618605 7.865041 6.539957 35 H 8.148006 8.965676 8.753302 7.673275 6.706216 36 H 6.255369 7.325716 7.328350 6.259474 4.971778 37 H 2.922498 4.252459 5.282273 5.303555 4.304199 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613639 9.736377 9.784408 8.718192 7.450008 43 H 8.519370 9.748365 10.033728 9.152571 7.834481 31 32 33 34 35 31 C 0.000000 32 H 15.004999 0.000000 33 H 13.458337 4.167036 0.000000 34 H 10.004914 5.503873 6.081076 0.000000 35 H 9.854985 7.875596 6.994330 4.191257 0.000000 36 H 8.646512 6.864666 4.863678 3.962578 5.180604 37 H 6.621874 9.745299 9.770691 5.004184 7.561244 38 H 4.582916 11.781662 11.257150 6.903999 8.592456 39 H 2.675719 14.045218 13.147573 9.022973 9.920018 40 H 2.676319 13.173723 11.220519 8.446009 7.759990 41 H 4.595836 10.704751 8.914410 6.102865 5.947865 42 H 11.093340 5.195741 2.573333 4.785474 6.273276 43 H 11.398825 4.810915 3.530612 4.753724 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591560 2.279667 0.000000 39 H 8.314380 4.705799 2.453754 0.000000 40 H 6.591402 6.321143 4.956601 4.303256 0.000000 41 H 4.195568 4.776343 4.296313 4.955367 2.475281 42 H 2.491683 7.491126 8.824396 10.690393 8.998596 43 H 3.228093 6.971481 8.519733 10.598535 9.611486 41 42 43 41 H 0.000000 42 H 6.658526 0.000000 43 H 7.237165 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259074 0.0643759 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9209422493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8867928701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000010 0.000007 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1702 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3126 2944. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001257 -0.000000266 -0.000000134 2 9 -0.000000282 -0.000001672 0.000000040 3 9 -0.000001209 0.000001182 0.000000164 4 8 0.000001071 0.000000563 -0.000000125 5 1 0.000001171 0.000000774 -0.000000128 6 7 0.000000019 0.000002063 -0.000000156 7 7 0.000000885 0.000001495 -0.000000028 8 7 0.000000239 0.000001695 -0.000000093 9 7 0.000000085 -0.000000161 0.000000031 10 7 -0.000000877 -0.000001994 0.000000037 11 6 0.000000677 0.000001612 -0.000000023 12 6 -0.000000316 0.000002042 0.000000061 13 6 0.000000269 0.000001665 -0.000000112 14 6 0.000000461 0.000001024 0.000000000 15 6 -0.000000411 0.000000205 -0.000000049 16 6 0.000000054 -0.000000461 0.000000033 17 6 -0.000000451 -0.000000917 0.000000057 18 6 -0.000001388 -0.000001001 0.000000140 19 6 -0.000001402 0.000000018 0.000000126 20 6 -0.000001029 0.000000300 0.000000077 21 6 -0.000000007 0.000000550 0.000000034 22 6 0.000000432 0.000000081 -0.000000024 23 6 0.000001194 -0.000000715 -0.000000101 24 6 0.000000528 -0.000000548 -0.000000053 25 6 0.000000198 -0.000000874 0.000000000 26 6 0.000000620 -0.000001211 -0.000000097 27 6 0.000000302 -0.000001681 -0.000000078 28 6 -0.000000331 -0.000001489 -0.000000069 29 6 -0.000000718 -0.000000992 -0.000000000 30 6 -0.000000507 -0.000000853 0.000000056 31 6 -0.000000859 -0.000001559 0.000000434 32 1 0.000001006 0.000001448 -0.000000120 33 1 -0.000000754 0.000002377 0.000000023 34 1 0.000000587 -0.000000600 -0.000000030 35 1 -0.000001648 -0.000001324 0.000000132 36 1 -0.000000426 0.000000922 0.000000006 37 1 0.000001652 -0.000001051 -0.000000147 38 1 0.000001186 -0.000001249 -0.000000114 39 1 0.000000662 -0.000001762 -0.000000041 40 1 -0.000001389 -0.000001020 0.000000198 41 1 -0.000000872 -0.000000545 0.000000138 42 1 -0.000000319 0.000001892 0.000000014 43 1 0.000000643 0.000002036 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000880 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 0.000000092 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 2.86D-11 DEPred=-5.68D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.55924710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04746 0.95254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000031 0.000004 NO Predicted change in Energy=-4.474291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728644 5.240383 7.314399 2 9 0 -1.080644 8.017119 3.887041 3 9 0 3.943612 9.708289 4.068792 4 8 0 3.113789 5.632457 4.849638 5 1 0 3.281584 5.418361 3.910205 6 7 0 5.204512 7.488149 0.927155 7 7 0 4.348003 6.049861 2.433573 8 7 0 4.956672 7.084281 3.061647 9 7 0 2.067640 7.504426 8.474061 10 7 0 -0.542235 9.411722 15.372974 11 6 0 4.520751 6.341023 1.156775 12 6 0 5.456283 7.929039 2.149068 13 6 0 4.961087 7.153280 4.512940 14 6 0 3.563057 6.915940 5.054264 15 6 0 2.450673 8.030460 4.956280 16 6 0 1.092897 7.559637 4.618226 17 6 0 0.153869 8.435555 4.211389 18 6 0 0.396612 9.854068 4.352637 19 6 0 1.686380 10.264976 4.332933 20 6 0 2.694082 9.394445 4.473619 21 6 0 3.120419 7.537262 6.307376 22 6 0 2.339119 6.871200 7.369667 23 6 0 1.068070 5.464914 8.880165 24 6 0 1.346609 6.719937 9.346402 25 6 0 0.942619 7.281765 10.650060 26 6 0 0.409650 6.470470 11.659756 27 6 0 0.024027 7.013112 12.874835 28 6 0 0.173767 8.386759 13.098842 29 6 0 0.711754 9.207172 12.101247 30 6 0 1.091767 8.653226 10.888897 31 6 0 -0.222113 8.953566 14.356545 32 1 0 4.140542 5.702650 0.372655 33 1 0 5.982686 8.833408 2.414480 34 1 0 0.856267 6.508234 4.715141 35 1 0 -0.442576 10.492140 4.624886 36 1 0 3.766609 8.309350 6.712131 37 1 0 0.510244 4.672838 9.357718 38 1 0 0.302014 5.402378 11.507427 39 1 0 -0.386331 6.377716 13.651209 40 1 0 0.828387 10.270508 12.276930 41 1 0 1.508752 9.282374 10.111819 42 1 0 5.361596 8.118910 4.807340 43 1 0 5.603853 6.362637 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229640 0.000000 3 F 5.949977 5.304360 0.000000 4 O 2.854365 4.920007 4.232107 0.000000 5 H 3.745909 5.077707 4.343605 0.978022 0.000000 6 N 7.611241 6.967347 4.048305 4.816699 4.108559 7 N 5.598103 5.954232 4.027601 2.744973 1.927818 8 N 5.648542 6.164467 2.987650 2.949732 2.510231 9 N 2.566247 5.587065 5.270927 4.211311 5.162762 10 N 9.354015 11.582809 12.165332 11.763926 12.726492 11 C 6.850080 6.452850 4.489032 4.014827 3.157248 12 C 6.914102 6.764593 3.023119 4.249075 3.759577 13 C 4.685726 6.135183 2.785784 2.416356 2.488767 14 C 3.358686 4.913141 2.985496 1.375151 1.905476 15 C 3.723785 3.689668 2.414873 2.490283 2.933896 16 C 3.612818 2.338419 3.611808 2.802066 3.142722 17 C 4.724162 1.343247 4.000291 4.126239 4.356233 18 C 5.642024 2.402799 3.561324 5.045004 5.309831 19 C 5.842727 3.592785 2.339821 4.874906 5.119868 20 C 5.124289 4.060746 1.350446 3.803958 4.058551 21 C 2.868237 4.872085 3.225253 2.398609 3.203458 22 C 1.742210 5.013640 4.638884 2.912927 3.868702 23 C 1.714175 6.005165 7.030240 4.523073 5.440801 24 C 2.542454 6.113825 6.597563 4.952417 5.915274 25 C 3.988949 7.097376 7.629355 6.409298 7.373512 26 C 4.704784 8.064006 8.977477 7.375117 8.331295 27 C 6.080028 9.110914 10.008672 8.709571 9.670548 28 C 6.765878 9.304163 9.874207 9.180374 10.144011 29 C 6.299476 8.491295 8.672737 8.434109 9.383618 30 C 4.982986 7.358667 7.467262 7.048849 7.997611 31 C 8.196646 10.546303 11.124780 10.608454 11.571499 32 H 7.363338 6.705853 5.453930 4.593748 3.651423 33 H 7.417271 7.261226 2.767669 4.940309 4.603878 34 H 3.020700 2.591160 4.493307 2.425176 2.778112 35 H 6.287179 2.660314 4.490246 6.026173 6.334301 36 H 3.732906 5.618041 2.995931 3.325779 4.055102 37 H 2.445764 6.606319 8.069481 5.293592 6.157234 38 H 4.432043 8.174282 9.334634 7.230849 8.160630 39 H 6.776564 9.925154 11.030133 9.501259 10.452805 40 H 7.123155 8.894515 8.797400 9.049821 9.978156 41 H 4.920528 6.859570 6.529021 6.602165 7.518879 42 H 5.269687 6.508438 2.254386 3.352144 3.524807 43 H 4.697673 6.961457 3.828031 2.595567 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618407 6.149574 0.000000 10 N 15.665470 14.235331 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188097 14.596310 13 C 3.609606 2.432524 1.452940 4.917907 12.382546 14 C 4.478262 2.869539 2.437422 3.778571 11.382361 15 C 4.910355 3.726484 3.280994 3.577458 10.925790 16 C 5.525803 4.200933 4.192572 3.977516 11.034876 17 C 6.098587 5.142268 5.120036 4.764441 11.225794 18 C 6.359828 5.811049 5.489311 5.029840 11.069099 19 C 5.629151 5.334697 4.735800 4.991487 11.295012 20 C 4.744853 4.252467 3.528433 4.468573 11.369697 21 C 5.769977 4.327317 3.756565 2.409138 9.955587 22 C 7.077928 5.392145 5.045397 1.301677 8.877465 23 C 9.189886 7.256629 7.183226 2.307308 7.767042 24 C 9.292863 7.566014 7.256959 1.377057 6.865348 25 C 10.617966 8.979136 8.586946 2.459720 5.389566 26 C 11.798945 10.040418 9.745751 3.737198 4.831670 27 C 13.031122 11.342159 10.983384 4.876941 3.509228 28 C 13.200979 11.689024 11.194548 5.074826 2.595166 29 C 12.165536 10.800687 10.209818 4.230160 3.509776 30 C 10.840128 9.427252 8.869325 2.846665 4.832414 31 C 14.558305 13.094836 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146058 33 H 2.151142 3.228110 2.128609 7.335687 14.520042 34 H 5.849471 4.196174 4.458609 4.072996 11.134426 35 H 7.388287 6.890961 6.573363 5.481220 10.802714 36 H 6.017299 4.873332 4.030271 2.576586 9.736096 37 H 10.051693 8.035445 8.076280 3.350258 7.729685 38 H 11.845974 9.956108 9.789068 4.091131 5.632942 39 H 13.942459 12.180179 11.882161 5.839034 3.491987 40 H 12.478357 11.273564 10.588496 4.863001 3.493080 41 H 10.061607 8.801474 8.150135 2.481069 5.648277 42 H 3.934257 3.308037 2.069267 4.967150 12.172067 43 H 4.155990 2.792325 2.085213 5.150367 12.513591 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612594 1.517844 0.000000 15 C 4.644960 4.113930 2.695954 1.577705 0.000000 16 C 5.021637 5.027159 3.890899 2.589626 1.476316 17 C 5.726027 5.711857 4.984426 3.826516 2.448321 18 C 6.289955 5.844803 5.306071 4.376214 2.812313 19 C 5.789563 4.943484 4.520924 3.906184 2.442492 20 C 4.864314 3.896242 3.188052 2.689842 1.467197 21 C 5.469973 4.785528 2.599134 1.467058 1.586588 22 C 6.606105 6.171741 3.887823 2.619373 2.679694 23 C 8.505252 8.404522 6.089237 4.792489 4.887789 24 C 8.791401 8.375737 6.050999 4.834616 4.712706 25 C 10.188742 9.646709 7.336813 6.189786 5.937499 26 C 11.279650 10.865041 8.500516 7.333140 7.178853 27 C 12.569214 12.057794 9.711616 8.584609 8.344286 28 C 12.872228 12.166019 9.907451 8.852447 8.462420 29 C 11.937534 11.099102 8.936314 7.939751 7.447083 30 C 10.574422 9.795818 7.607516 6.570265 6.118039 31 C 14.267237 13.502457 11.269567 10.247530 9.816358 32 H 1.080243 3.137455 4.463136 4.870629 5.411467 33 H 3.151358 1.079550 2.875767 4.061989 4.424997 34 H 5.110613 5.455599 4.160109 2.758249 2.217532 35 H 7.341265 6.891712 6.352959 5.386897 3.813212 36 H 5.941802 4.880695 2.756758 2.175212 2.211895 37 H 9.280219 9.329029 7.030965 5.733315 5.866136 38 H 11.216719 10.978588 8.584606 7.387056 7.378419 39 H 13.423549 12.993922 10.616230 9.476013 9.294188 40 H 12.358489 11.378642 9.331444 8.420122 7.825697 41 H 9.895276 8.989990 6.913689 5.949709 5.388328 42 H 4.146628 2.666727 1.086057 2.177809 2.916072 43 H 3.904383 3.175897 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784327 2.389590 1.353786 0.000000 20 C 2.439514 2.727804 2.346116 1.339059 0.000000 21 C 2.639047 3.741725 4.075257 3.659961 2.644533 22 C 3.097973 4.146956 4.666188 4.600602 3.857442 23 C 4.748958 5.608738 6.341454 6.640800 6.123951 24 C 4.808858 5.543856 5.971848 6.149603 5.719501 25 C 6.040100 6.588614 6.824397 7.025583 6.758658 26 C 7.157950 7.707474 8.052509 8.349291 8.087573 27 C 8.343426 8.780404 8.990979 9.289894 9.131286 28 C 8.570284 8.887609 8.871232 9.091582 9.042228 29 C 7.671717 7.947106 7.781951 7.900352 7.883237 30 C 6.365316 6.746565 6.681913 6.777313 6.653767 31 C 9.925076 10.165328 10.063394 10.287611 10.313622 32 H 5.546297 6.172375 6.862328 6.520853 5.704340 33 H 5.512624 6.112469 6.000202 4.918139 3.920425 34 H 1.082050 2.112273 3.396660 3.866300 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326626 36 H 3.477821 4.395626 4.394343 3.716505 2.709000 37 H 5.579953 6.385120 7.204784 7.609453 7.135626 38 H 7.262255 7.902803 8.427189 8.776941 8.434041 39 H 9.229292 9.676607 9.957985 10.307143 10.139910 40 H 8.128624 8.299095 7.946967 7.990199 8.070934 41 H 5.772375 6.112928 5.893375 5.864519 5.762540 42 H 4.309332 5.251270 5.279072 4.282274 2.975565 43 H 4.676047 5.872341 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539530 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508332 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727395 6.620121 5.705394 4.229604 32 H 6.295027 7.319071 9.048443 9.453522 10.878666 33 H 5.002720 6.455984 8.792343 8.602995 9.779297 34 H 2.953048 3.062205 4.298930 4.661956 5.985738 35 H 4.925140 5.327557 6.757400 6.302651 6.966203 36 H 1.085130 2.130342 4.480323 3.914334 4.953598 37 H 4.931788 3.482805 1.080098 2.211392 2.943399 38 H 6.288217 4.840279 2.737382 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954108 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758858 4.154235 6.485827 6.219351 7.373299 43 H 3.083154 4.120391 6.095773 6.160557 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227528 13.597631 12.712126 11.339853 33 H 11.050672 12.175308 12.169578 11.034305 9.786179 34 H 6.959064 8.217550 8.618648 7.865095 6.540008 35 H 8.147976 8.965657 8.753310 7.673305 6.706239 36 H 6.255369 7.325713 7.328340 6.259456 4.971760 37 H 2.922496 4.252458 5.282275 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613636 9.736370 9.784391 8.718166 7.449984 43 H 8.519360 9.748348 10.033698 9.152533 7.834446 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458339 4.167037 0.000000 34 H 10.004960 5.503872 6.081089 0.000000 35 H 9.854999 7.875637 6.994375 4.191258 0.000000 36 H 8.646501 6.864668 4.863686 3.962584 5.180579 37 H 6.621877 9.745303 9.770698 5.004192 7.561207 38 H 4.582916 11.781664 11.257162 6.904004 8.592407 39 H 2.675719 14.045223 13.147581 9.022993 9.919988 40 H 2.676319 13.173742 11.220516 8.446072 7.760042 41 H 4.595836 10.704768 8.914409 6.102927 5.947912 42 H 11.093321 5.195741 2.573333 4.785474 6.273271 43 H 11.398792 4.810918 3.530604 4.753726 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591568 2.279657 0.000000 39 H 8.314381 4.705796 2.453753 0.000000 40 H 6.591379 6.321149 4.956601 4.303256 0.000000 41 H 4.195541 4.776349 4.296313 4.955367 2.475281 42 H 2.491682 7.491126 8.824403 10.690390 8.998563 43 H 3.228089 6.971479 8.519736 10.598524 9.611438 41 42 43 41 H 0.000000 42 H 6.658494 0.000000 43 H 7.237121 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200867930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859374367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000000 -0.000011 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2486 1674. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001104 -0.000000308 -0.000000203 2 9 -0.000000228 -0.000001680 0.000000074 3 9 -0.000001246 0.000001173 0.000000234 4 8 0.000001145 0.000000474 -0.000000334 5 1 0.000001174 0.000000786 -0.000000021 6 7 0.000000255 0.000002121 -0.000000315 7 7 0.000000944 0.000001340 0.000000145 8 7 0.000000083 0.000001669 -0.000000245 9 7 0.000000000 -0.000000097 0.000000020 10 7 -0.000000865 -0.000001944 0.000000110 11 6 0.000000518 0.000001808 0.000000255 12 6 -0.000000353 0.000001934 0.000000041 13 6 0.000000261 0.000001632 -0.000000183 14 6 0.000000446 0.000001013 -0.000000102 15 6 -0.000000311 0.000000296 0.000000005 16 6 0.000000069 -0.000000375 0.000000087 17 6 -0.000000555 -0.000000946 0.000000011 18 6 -0.000001415 -0.000001055 0.000000184 19 6 -0.000001271 0.000000043 0.000000041 20 6 -0.000001100 0.000000348 0.000000028 21 6 -0.000000030 0.000000473 0.000000079 22 6 0.000000549 0.000000024 0.000000085 23 6 0.000001408 -0.000000733 -0.000000116 24 6 0.000000458 -0.000000528 -0.000000059 25 6 0.000000192 -0.000000791 -0.000000010 26 6 0.000000728 -0.000001243 -0.000000139 27 6 0.000000333 -0.000001507 0.000000080 28 6 -0.000000300 -0.000001524 -0.000000055 29 6 -0.000000813 -0.000000974 0.000000093 30 6 -0.000000591 -0.000000951 0.000000001 31 6 -0.000000907 -0.000001669 0.000000262 32 1 0.000001004 0.000001473 -0.000000108 33 1 -0.000000777 0.000002397 0.000000020 34 1 0.000000578 -0.000000601 -0.000000005 35 1 -0.000001632 -0.000001312 0.000000157 36 1 -0.000000421 0.000000934 -0.000000025 37 1 0.000001644 -0.000001047 -0.000000156 38 1 0.000001257 -0.000001265 -0.000000095 39 1 0.000000731 -0.000001764 -0.000000039 40 1 -0.000001464 -0.000001034 0.000000161 41 1 -0.000000925 -0.000000525 0.000000093 42 1 -0.000000342 0.000001914 0.000000011 43 1 0.000000664 0.000002016 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000067 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 5.46D-12 DEPred=-4.47D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.64755538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83666 0.16334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 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0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.449224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728646 5.240382 7.314403 2 9 0 -1.080623 8.017101 3.887001 3 9 0 3.943633 9.708297 4.068854 4 8 0 3.113795 5.632457 4.849643 5 1 0 3.281592 5.418360 3.910211 6 7 0 5.204468 7.488168 0.927153 7 7 0 4.348004 6.049857 2.433578 8 7 0 4.956664 7.084285 3.061647 9 7 0 2.067647 7.504423 8.474068 10 7 0 -0.542234 9.411724 15.372978 11 6 0 4.520729 6.341029 1.156780 12 6 0 5.456245 7.929057 2.149065 13 6 0 4.961091 7.153279 4.512941 14 6 0 3.563063 6.915939 5.054272 15 6 0 2.450676 8.030461 4.956290 16 6 0 1.092907 7.559634 4.618227 17 6 0 0.153885 8.435546 4.211359 18 6 0 0.396622 9.854059 4.352588 19 6 0 1.686390 10.264976 4.332907 20 6 0 2.694089 9.394446 4.473630 21 6 0 3.120425 7.537259 6.307383 22 6 0 2.339126 6.871196 7.369674 23 6 0 1.068074 5.464912 8.880170 24 6 0 1.346614 6.719935 9.346408 25 6 0 0.942621 7.281764 10.650065 26 6 0 0.409637 6.470472 11.659756 27 6 0 0.024012 7.013114 12.874834 28 6 0 0.173767 8.386759 13.098846 29 6 0 0.711769 9.207168 12.101257 30 6 0 1.091783 8.653221 10.888907 31 6 0 -0.222116 8.953567 14.356548 32 1 0 4.140521 5.702653 0.372661 33 1 0 5.982634 8.833436 2.414475 34 1 0 0.856274 6.508234 4.715158 35 1 0 -0.442575 10.492133 4.624805 36 1 0 3.766614 8.309349 6.712137 37 1 0 0.510247 4.672836 9.357722 38 1 0 0.301988 5.402381 11.507423 39 1 0 -0.386359 6.377720 13.651203 40 1 0 0.828413 10.270503 12.276944 41 1 0 1.508780 9.282367 10.111834 42 1 0 5.361605 8.118905 4.807343 43 1 0 5.603857 6.362631 4.907851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229651 0.000000 3 F 5.949960 5.304372 0.000000 4 O 2.854366 4.919995 4.232108 0.000000 5 H 3.745910 5.077687 4.343619 0.978021 0.000000 6 N 7.611231 6.967269 4.048328 4.816690 4.108551 7 N 5.598102 5.954199 4.027633 2.744971 1.927815 8 N 5.648541 6.164429 2.987664 2.949728 2.510226 9 N 2.566248 5.587095 5.270892 4.211311 5.162762 10 N 9.354016 11.582854 12.165286 11.763927 12.726493 11 C 6.850072 6.452788 4.489066 4.014820 3.157240 12 C 6.914093 6.764526 3.023124 4.249066 3.759568 13 C 4.685730 6.135168 2.785777 2.416354 2.488763 14 C 3.358686 4.913136 2.985489 1.375151 1.905477 15 C 3.723784 3.689666 2.414870 2.490286 2.933901 16 C 3.612818 2.338418 3.611815 2.802062 3.142719 17 C 4.724174 1.343247 4.000300 4.126231 4.356220 18 C 5.642043 2.402798 3.561325 5.044999 5.309818 19 C 5.842744 3.592790 2.339821 4.874909 5.119866 20 C 5.124287 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872094 3.225227 2.398608 3.203458 22 C 1.742211 5.013661 4.638858 2.912927 3.868703 23 C 1.714175 6.005190 7.030215 4.523073 5.440801 24 C 2.542454 6.113857 6.597530 4.952417 5.915275 25 C 3.988949 7.097413 7.629317 6.409298 7.373512 26 C 4.704785 8.064035 8.977440 7.375118 8.331297 27 C 6.080029 9.110947 10.008632 8.709573 9.670549 28 C 6.765879 9.304205 9.874163 9.180375 10.144011 29 C 6.299477 8.491345 8.672691 8.434109 9.383618 30 C 4.982986 7.358715 7.467219 7.048848 7.997611 31 C 8.196647 10.546347 11.124735 10.608455 11.571500 32 H 7.363329 6.705789 5.453971 4.593742 3.651416 33 H 7.417260 7.261152 2.767648 4.940298 4.603868 34 H 3.020688 2.591157 4.493317 2.425175 2.778116 35 H 6.287212 2.660309 4.490245 6.026174 6.334290 36 H 3.732907 5.618052 2.995887 3.325779 4.055102 37 H 2.445763 6.606343 8.069457 5.293592 6.157234 38 H 4.432044 8.174302 9.334602 7.230852 8.160632 39 H 6.776564 9.925181 11.030095 9.501261 10.452806 40 H 7.123156 8.894570 8.797352 9.049819 9.978156 41 H 4.920529 6.859625 6.528976 6.602164 7.518878 42 H 5.269691 6.508433 2.254368 3.352143 3.524804 43 H 4.697680 6.961442 3.828021 2.595563 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618408 6.149572 0.000000 10 N 15.665455 14.235331 13.682972 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804730 15.400099 12 C 1.323194 2.200122 1.340159 7.188086 14.596298 13 C 3.609606 2.432522 1.452939 4.917911 12.382551 14 C 4.478254 2.869541 2.437420 3.778570 11.382360 15 C 4.910336 3.726490 3.280990 3.577456 10.925785 16 C 5.525764 4.200926 4.192555 3.977521 11.034880 17 C 6.098518 5.142242 5.120003 4.764469 11.225829 18 C 6.359750 5.811022 5.489276 5.029882 11.069151 19 C 5.629094 5.334686 4.735777 4.991516 11.295042 20 C 4.744828 4.252473 3.528425 4.468570 11.369691 21 C 5.769967 4.327318 3.756562 2.409138 9.955586 22 C 7.077917 5.392146 5.045395 1.301677 8.877465 23 C 9.189874 7.256628 7.183224 2.307307 7.767044 24 C 9.292851 7.566015 7.256958 1.377057 6.865349 25 C 10.617954 8.979136 8.586945 2.459720 5.389567 26 C 11.798935 10.040419 9.745752 3.737199 4.831671 27 C 13.031111 11.342160 10.983385 4.876942 3.509229 28 C 13.200966 11.689025 11.194547 5.074826 2.595166 29 C 12.165521 10.800687 10.209814 4.230159 3.509775 30 C 10.840114 9.427252 8.869321 2.846664 4.832414 31 C 14.558291 13.094837 12.565379 6.476620 1.159962 32 H 2.151165 2.100233 3.131396 8.554296 16.146049 33 H 2.151142 3.228109 2.128609 7.335671 14.520024 34 H 5.849448 4.196177 4.458602 4.072987 11.134416 35 H 7.388202 6.890932 6.573330 5.481282 10.802798 36 H 6.017292 4.873334 4.030270 2.576586 9.736096 37 H 10.051681 8.035443 8.076278 3.350257 7.729688 38 H 11.845966 9.956111 9.789072 4.091133 5.632944 39 H 13.942449 12.180181 11.882164 5.839035 3.491989 40 H 12.478341 11.273563 10.588490 4.862999 3.493079 41 H 10.061591 8.801473 8.150129 2.481067 5.648277 42 H 3.934259 3.308037 2.069268 4.967155 12.172072 43 H 4.155995 2.792314 2.085212 5.150377 12.513604 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054391 3.612585 1.517844 0.000000 15 C 4.644952 4.113908 2.695958 1.577709 0.000000 16 C 5.021612 5.027122 3.890894 2.589624 1.476314 17 C 5.725975 5.711796 4.984414 3.826513 2.448319 18 C 6.289899 5.844735 5.306062 4.376215 2.812313 19 C 5.789527 4.943429 4.520922 3.906190 2.442498 20 C 4.864305 3.896212 3.188051 2.689843 1.467196 21 C 5.469967 4.785516 2.599137 1.467057 1.586589 22 C 6.606098 6.171731 3.887826 2.619373 2.679694 23 C 8.505243 8.404512 6.089240 4.792489 4.887787 24 C 8.791394 8.375726 6.051003 4.834615 4.712703 25 C 10.188734 9.646698 7.336818 6.189786 5.937495 26 C 11.279643 10.865033 8.500525 7.333141 7.178848 27 C 12.569207 12.057786 9.711624 8.584609 8.344281 28 C 12.872219 12.166008 9.907457 8.852447 8.462415 29 C 11.937526 11.099087 8.936316 7.939749 7.447079 30 C 10.574413 9.795804 7.607517 6.570262 6.118036 31 C 14.267229 13.502446 11.269573 10.247529 9.816353 32 H 1.080243 3.137454 4.463134 4.870626 5.411462 33 H 3.151357 1.079550 2.875767 4.061975 4.424965 34 H 5.110601 5.455575 4.160107 2.758248 2.217530 35 H 7.341202 6.891641 6.352957 5.386905 3.813215 36 H 5.941798 4.880686 2.756762 2.175211 2.211892 37 H 9.280210 9.329020 7.030968 5.733314 5.866133 38 H 11.216713 10.978584 8.584617 7.387058 7.378415 39 H 13.423542 12.993915 10.616240 9.476014 9.294183 40 H 12.358479 11.378625 9.331444 8.420119 7.825694 41 H 9.895267 8.989973 6.913687 5.949706 5.388327 42 H 4.146629 2.666728 1.086057 2.177809 2.916079 43 H 3.904378 3.175905 1.092807 2.119534 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639049 3.741737 4.075277 3.659980 2.644533 22 C 3.097978 4.146978 4.666219 4.600626 3.857442 23 C 4.748961 5.608761 6.341487 6.640823 6.123949 24 C 4.808862 5.543884 5.971889 6.149631 5.719499 25 C 6.040104 6.588646 6.824444 7.025613 6.758655 26 C 7.157950 7.707499 8.052548 8.349316 8.087567 27 C 8.343427 8.780431 8.991022 9.289920 9.131280 28 C 8.570288 8.887643 8.871282 9.091612 9.042223 29 C 7.671725 7.947146 7.782009 7.900386 7.883233 30 C 6.365325 6.746605 6.681970 6.777348 6.653764 31 C 9.925081 10.165362 10.063446 10.287642 10.313617 32 H 5.546275 6.172323 6.862272 6.520821 5.704336 33 H 5.512579 6.112399 6.000123 4.918068 3.920380 34 H 1.082050 2.112272 3.396658 3.866306 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326624 36 H 3.477821 4.395637 4.394365 3.716523 2.708995 37 H 5.579956 6.385141 7.204814 7.609475 7.135623 38 H 7.262252 7.902820 8.427221 8.776963 8.434036 39 H 9.229290 9.676630 9.958024 10.307167 10.139903 40 H 8.128635 8.299139 7.947029 7.990236 8.070931 41 H 5.772389 6.112974 5.893440 5.864560 5.762539 42 H 4.309331 5.251267 5.279073 4.282279 2.975569 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493011 5.522040 4.950438 3.765441 2.422072 30 C 5.133334 4.137207 3.768409 2.486330 1.400068 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295022 7.319065 9.048434 9.453514 10.878657 33 H 5.002704 6.455969 8.792329 8.602980 9.779282 34 H 2.953042 3.062197 4.298919 4.661945 5.985727 35 H 4.925172 5.327603 6.757451 6.302715 6.966276 36 H 1.085130 2.130343 4.480324 3.914336 4.953599 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288219 4.840280 2.737382 2.738097 2.162765 39 H 8.220326 6.865085 5.070637 4.653124 3.404455 40 H 6.954106 6.157827 5.889755 4.632829 3.404753 41 H 4.485158 3.744684 4.035366 2.679222 2.147706 42 H 2.758862 4.154239 6.485831 6.219356 7.373305 43 H 3.083160 4.120398 6.095781 6.160567 7.452848 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912495 13.227520 13.597622 12.712118 11.339845 33 H 11.050661 12.175297 12.169561 11.034285 9.786158 34 H 6.959048 8.217535 8.618636 7.865087 6.540002 35 H 8.148041 8.965727 8.753391 7.673395 6.706328 36 H 6.255373 7.325717 7.328341 6.259455 4.971758 37 H 2.922495 4.252458 5.282277 5.303562 4.304205 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736379 9.784397 8.718169 7.449986 43 H 8.519376 9.748365 10.033712 9.152541 7.834453 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458323 4.167036 0.000000 34 H 10.004948 5.503864 6.081058 0.000000 35 H 9.855081 7.875571 6.994293 4.191256 0.000000 36 H 8.646502 6.864665 4.863672 3.962577 5.180615 37 H 6.621879 9.745293 9.770685 5.004181 7.561256 38 H 4.582916 11.781656 11.257156 6.903985 8.592461 39 H 2.675719 14.045214 13.147572 9.022975 9.920052 40 H 2.676320 13.173734 11.220492 8.446067 7.760139 41 H 4.595836 10.704761 8.914384 6.102925 5.948009 42 H 11.093328 5.195741 2.573334 4.785475 6.273279 43 H 11.398807 4.810911 3.530619 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591575 2.279654 0.000000 39 H 8.314386 4.705796 2.453752 0.000000 40 H 6.591375 6.321152 4.956601 4.303257 0.000000 41 H 4.195535 4.776351 4.296313 4.955367 2.475280 42 H 2.491687 7.491130 8.824415 10.690401 8.998563 43 H 3.228099 6.971487 8.519756 10.598543 9.611444 41 42 43 41 H 0.000000 42 H 6.658493 0.000000 43 H 7.237123 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259066 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204438577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8862944925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2524 1759. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001542 -0.000000199 -0.000000015 2 9 -0.000000259 -0.000001597 0.000000053 3 9 -0.000000985 0.000001124 -0.000000278 4 8 0.000001057 0.000000967 0.000000240 5 1 0.000001239 0.000000769 -0.000000303 6 7 -0.000000248 0.000001741 0.000000609 7 7 0.000000429 0.000001411 -0.000000508 8 7 0.000000367 0.000002046 0.000000317 9 7 0.000000181 -0.000000216 -0.000000081 10 7 -0.000001085 -0.000001981 0.000000109 11 6 0.000000856 0.000001499 -0.000000602 12 6 0.000000158 0.000002303 -0.000000405 13 6 0.000000068 0.000001745 0.000000292 14 6 0.000000052 0.000000504 -0.000000078 15 6 0.000000015 0.000000132 0.000000212 16 6 -0.000000161 -0.000000605 -0.000000182 17 6 -0.000000431 -0.000000993 0.000000101 18 6 -0.000001011 -0.000000466 0.000000155 19 6 -0.000002218 -0.000000420 0.000000284 20 6 -0.000001011 0.000000601 0.000000228 21 6 0.000000107 0.000000697 -0.000000222 22 6 0.000000245 0.000000186 -0.000000152 23 6 0.000000998 -0.000000735 -0.000000076 24 6 0.000000527 -0.000000638 -0.000000035 25 6 0.000000203 -0.000000986 0.000000020 26 6 0.000000645 -0.000001211 0.000000096 27 6 0.000000456 -0.000001382 -0.000000093 28 6 -0.000000530 -0.000001331 0.000000186 29 6 -0.000000970 -0.000001269 0.000000161 30 6 -0.000000599 -0.000000616 0.000000140 31 6 -0.000000348 -0.000001800 -0.000000167 32 1 0.000000998 0.000001418 -0.000000083 33 1 -0.000000675 0.000002309 0.000000069 34 1 0.000000604 -0.000000644 -0.000000123 35 1 -0.000001568 -0.000001432 0.000000253 36 1 -0.000000363 0.000000867 0.000000117 37 1 0.000001612 -0.000001060 -0.000000093 38 1 0.000001288 -0.000001323 -0.000000115 39 1 0.000000753 -0.000001793 -0.000000037 40 1 -0.000001465 -0.000001018 0.000000131 41 1 -0.000000920 -0.000000529 0.000000060 42 1 -0.000000281 0.000001914 -0.000000038 43 1 0.000000730 0.000002010 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000803 RMS 0.000000142 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities 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= -5.91D-12 DEPred=-1.45D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.03967960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23483 0.76517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00001 0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 -0.00000 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-0.00000 -0.00160 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.338204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728662 5.240374 7.314406 2 9 0 -1.080636 8.017139 3.887061 3 9 0 3.943631 9.708287 4.068816 4 8 0 3.113786 5.632455 4.849633 5 1 0 3.281576 5.418362 3.910199 6 7 0 5.204490 7.488152 0.927146 7 7 0 4.347988 6.049860 2.433565 8 7 0 4.956664 7.084276 3.061638 9 7 0 2.067649 7.504421 8.474063 10 7 0 -0.542268 9.411730 15.372957 11 6 0 4.520727 6.341027 1.156768 12 6 0 5.456270 7.929036 2.149059 13 6 0 4.961089 7.153269 4.512932 14 6 0 3.563061 6.915934 5.054263 15 6 0 2.450683 8.030462 4.956292 16 6 0 1.092904 7.559647 4.618243 17 6 0 0.153880 8.435570 4.211404 18 6 0 0.396630 9.854081 4.352648 19 6 0 1.686401 10.264984 4.332943 20 6 0 2.694098 9.394447 4.473632 21 6 0 3.120434 7.537253 6.307380 22 6 0 2.339134 6.871192 7.369672 23 6 0 1.068086 5.464906 8.880170 24 6 0 1.346619 6.719932 9.346405 25 6 0 0.942620 7.281763 10.650058 26 6 0 0.409674 6.470465 11.659764 27 6 0 0.024041 7.013109 12.874838 28 6 0 0.173750 8.386762 13.098832 29 6 0 0.711716 9.207178 12.101228 30 6 0 1.091738 8.653229 10.888882 31 6 0 -0.222140 8.953572 14.356531 32 1 0 4.140511 5.702658 0.372647 33 1 0 5.982677 8.833404 2.414471 34 1 0 0.856267 6.508247 4.715163 35 1 0 -0.442555 10.492158 4.624893 36 1 0 3.766630 8.309336 6.712135 37 1 0 0.510260 4.672830 9.357725 38 1 0 0.302063 5.402369 11.507445 39 1 0 -0.386300 6.377711 13.651220 40 1 0 0.828324 10.270519 12.276901 41 1 0 1.508707 9.282379 10.111797 42 1 0 5.361606 8.118895 4.807334 43 1 0 5.603853 6.362619 4.907842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229654 0.000000 3 F 5.949974 5.304365 0.000000 4 O 2.854365 4.920004 4.232107 0.000000 5 H 3.745910 5.077703 4.343609 0.978021 0.000000 6 N 7.611240 6.967334 4.048315 4.816696 4.108556 7 N 5.598101 5.954225 4.027610 2.744971 1.927815 8 N 5.648540 6.164458 2.987654 2.949730 2.510228 9 N 2.566248 5.587054 5.270915 4.211312 5.162762 10 N 9.354015 11.582769 12.165314 11.763928 12.726492 11 C 6.850078 6.452838 4.489043 4.014824 3.157244 12 C 6.914099 6.764581 3.023123 4.249072 3.759573 13 C 4.685723 6.135180 2.785781 2.416355 2.488765 14 C 3.358685 4.913139 2.985494 1.375151 1.905476 15 C 3.723789 3.689667 2.414872 2.490285 2.933898 16 C 3.612826 2.338419 3.611810 2.802066 3.142723 17 C 4.724176 1.343247 4.000295 4.126237 4.356231 18 C 5.642040 2.402799 3.561325 5.045003 5.309828 19 C 5.842740 3.592786 2.339821 4.874907 5.119867 20 C 5.124294 4.060747 1.350447 3.803958 4.058551 21 C 2.868237 4.872086 3.225246 2.398609 3.203458 22 C 1.742210 5.013641 4.638877 2.912928 3.868703 23 C 1.714175 6.005168 7.030233 4.523073 5.440801 24 C 2.542454 6.113816 6.597551 4.952417 5.915275 25 C 3.988949 7.097357 7.629341 6.409298 7.373512 26 C 4.704784 8.064002 8.977463 7.375117 8.331296 27 C 6.080028 9.110902 10.008657 8.709572 9.670548 28 C 6.765877 9.304130 9.874190 9.180375 10.144010 29 C 6.299475 8.491247 8.672719 8.434110 9.383617 30 C 4.982985 7.358622 7.467245 7.048849 7.997610 31 C 8.196646 10.546266 11.124762 10.608455 11.571499 32 H 7.363337 6.705841 5.453942 4.593745 3.651420 33 H 7.417268 7.261212 2.767667 4.940306 4.603874 34 H 3.020702 2.591159 4.493311 2.425177 2.778117 35 H 6.287201 2.660313 4.490245 6.026174 6.334298 36 H 3.732904 5.618044 2.995919 3.325779 4.055102 37 H 2.445764 6.606324 8.069475 5.293592 6.157235 38 H 4.432044 8.174297 9.334622 7.230850 8.160631 39 H 6.776564 9.925151 11.030119 9.501260 10.452806 40 H 7.123154 8.894452 8.797381 9.049822 9.978154 41 H 4.920527 6.859509 6.529003 6.602165 7.518877 42 H 5.269684 6.508436 2.254380 3.352144 3.524806 43 H 4.697668 6.961453 3.828028 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172881 6.618406 6.149575 0.000000 10 N 15.665467 14.235331 13.682977 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400103 12 C 1.323194 2.200122 1.340159 7.188096 14.596312 13 C 3.609606 2.432524 1.452940 4.917912 12.382557 14 C 4.478261 2.869539 2.437421 3.778571 11.382362 15 C 4.910354 3.726486 3.280994 3.577450 10.925776 16 C 5.525799 4.200934 4.192569 3.977502 11.034848 17 C 6.098575 5.142262 5.120028 4.764432 11.225764 18 C 6.359811 5.811041 5.489302 5.029838 11.069075 19 C 5.629139 5.334693 4.735794 4.991486 11.294996 20 C 4.744850 4.252469 3.528431 4.468566 11.369681 21 C 5.769976 4.327317 3.756564 2.409138 9.955588 22 C 7.077927 5.392145 5.045396 1.301677 8.877465 23 C 9.189883 7.256628 7.183224 2.307308 7.767042 24 C 9.292860 7.566014 7.256959 1.377057 6.865348 25 C 10.617964 8.979135 8.586947 2.459720 5.389566 26 C 11.798942 10.040417 9.745750 3.737196 4.831670 27 C 13.031119 11.342158 10.983384 4.876940 3.509228 28 C 13.200976 11.689024 11.194552 5.074827 2.595166 29 C 12.165533 10.800687 10.209823 4.230162 3.509776 30 C 10.840126 9.427252 8.869330 2.846667 4.832414 31 C 14.558302 13.094836 12.565384 6.476620 1.159962 32 H 2.151165 2.100233 3.131397 8.554299 16.146050 33 H 2.151142 3.228109 2.128609 7.335686 14.520046 34 H 5.849472 4.196179 4.458610 4.072977 11.134393 35 H 7.388268 6.890952 6.573354 5.481222 10.802692 36 H 6.017298 4.873332 4.030270 2.576590 9.736104 37 H 10.051691 8.035443 8.076279 3.350257 7.729684 38 H 11.845971 9.956106 9.789064 4.091128 5.632943 39 H 13.942456 12.180178 11.882161 5.839032 3.491987 40 H 12.478354 11.273564 10.588503 4.863003 3.493080 41 H 10.061604 8.801474 8.150142 2.481073 5.648277 42 H 3.934257 3.308037 2.069268 4.967155 12.172081 43 H 4.155991 2.792323 2.085213 5.150376 12.513613 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612593 1.517844 0.000000 15 C 4.644960 4.113927 2.695956 1.577706 0.000000 16 C 5.021635 5.027154 3.890898 2.589625 1.476315 17 C 5.726016 5.711846 4.984423 3.826515 2.448320 18 C 6.289942 5.844789 5.306068 4.376215 2.812313 19 C 5.789554 4.943472 4.520923 3.906186 2.442494 20 C 4.864313 3.896237 3.188051 2.689843 1.467197 21 C 5.469971 4.785526 2.599134 1.467058 1.586588 22 C 6.606103 6.171740 3.887824 2.619373 2.679693 23 C 8.505249 8.404520 6.089237 4.792488 4.887788 24 C 8.791398 8.375736 6.051002 4.834616 4.712699 25 C 10.188739 9.646708 7.336819 6.189787 5.937489 26 C 11.279647 10.865039 8.500518 7.333139 7.178847 27 C 12.569211 12.057793 9.711620 8.584608 8.344278 28 C 12.872223 12.166020 9.907461 8.852448 8.462407 29 C 11.937529 11.099104 8.936328 7.939753 7.447066 30 C 10.574417 9.795821 7.607529 6.570267 6.118022 31 C 14.267233 13.502458 11.269578 10.247531 9.816344 32 H 1.080243 3.137454 4.463136 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061986 4.424992 34 H 5.110617 5.455599 4.160110 2.758248 2.217531 35 H 7.341250 6.891696 6.352958 5.386900 3.813213 36 H 5.941801 4.880694 2.756758 2.175212 2.211894 37 H 9.280217 9.329027 7.030965 5.733314 5.866135 38 H 11.216717 10.978583 8.584602 7.387053 7.378418 39 H 13.423546 12.993919 10.616231 9.476012 9.294183 40 H 12.358483 11.378647 9.331463 8.420126 7.825677 41 H 9.895270 8.989994 6.913707 5.949712 5.388307 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175898 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439514 2.727804 2.346116 1.339060 0.000000 21 C 2.639046 3.741728 4.075264 3.659968 2.644534 22 C 3.097970 4.146959 4.666196 4.600610 3.857442 23 C 4.748956 5.608743 6.341464 6.640809 6.123951 24 C 4.808847 5.543850 5.971849 6.149605 5.719496 25 C 6.040083 6.588600 6.824390 7.025579 6.758649 26 C 7.157942 7.707472 8.052513 8.349294 8.087567 27 C 8.343413 8.780396 8.990978 9.289893 9.131278 28 C 8.570260 8.887584 8.871214 9.091570 9.042214 29 C 7.671684 7.947068 7.781919 7.900331 7.883218 30 C 6.365284 6.746530 6.681884 6.777294 6.653750 31 C 9.925050 10.165300 10.063373 10.287597 10.313607 32 H 5.546296 6.172364 6.862314 6.520845 5.704340 33 H 5.512617 6.112455 6.000185 4.918124 3.920417 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477820 4.395629 4.394351 3.716513 2.709001 37 H 5.579953 6.385126 7.204795 7.609463 7.135627 38 H 7.262258 7.902815 8.427207 8.776953 8.434041 39 H 9.229284 9.676606 9.957991 10.307147 10.139904 40 H 8.128584 8.299045 7.946922 7.990169 8.070911 41 H 5.772333 6.112878 5.893332 5.864490 5.762518 42 H 4.309331 5.251269 5.279071 4.282275 2.975565 43 H 4.676046 5.872338 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093789 4.721047 3.028332 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779551 2.421902 28 C 7.451740 6.309446 5.209048 4.270205 2.794401 29 C 6.493015 5.522042 4.950435 3.765441 2.422072 30 C 5.133339 4.137209 3.768406 2.486330 1.400069 31 C 8.829926 7.727395 6.620121 5.705394 4.229604 32 H 6.295026 7.319070 9.048440 9.453518 10.878660 33 H 5.002717 6.455981 8.792340 8.602993 9.779297 34 H 2.953043 3.062195 4.298920 4.661937 5.985714 35 H 4.925151 5.327569 6.757416 6.302658 6.966201 36 H 1.085130 2.130343 4.480324 3.914337 4.953603 37 H 4.931788 3.482804 1.080099 2.211391 2.943398 38 H 6.288213 4.840276 2.737385 2.738096 2.162764 39 H 8.220323 6.865083 5.070638 4.653124 3.404455 40 H 6.954113 6.157830 5.889752 4.632829 3.404753 41 H 4.485166 3.744687 4.035362 2.679222 2.147706 42 H 2.758858 4.154236 6.485828 6.219355 7.373307 43 H 3.083155 4.120393 6.095774 6.160564 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597624 12.712117 11.339845 33 H 11.050669 12.175307 12.169580 11.034310 9.786183 34 H 6.959049 8.217530 8.618617 7.865055 6.539970 35 H 8.147988 8.965661 8.753294 7.673272 6.706211 36 H 6.255369 7.325715 7.328348 6.259469 4.971773 37 H 2.922498 4.252459 5.282273 5.303556 4.304200 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613637 9.736375 9.784403 8.718184 7.450001 43 H 8.519364 9.748357 10.033717 9.152558 7.834469 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.458343 4.167036 0.000000 34 H 10.004927 5.503878 6.081087 0.000000 35 H 9.854978 7.875620 6.994357 4.191257 0.000000 36 H 8.646509 6.864667 4.863684 3.962579 5.180591 37 H 6.621875 9.745300 9.770695 5.004184 7.561225 38 H 4.582916 11.781663 11.257156 6.904000 8.592434 39 H 2.675719 14.045220 13.147578 9.022978 9.920000 40 H 2.676319 13.173731 11.220524 8.446026 7.759992 41 H 4.595836 10.704757 8.914416 6.102880 5.947865 42 H 11.093335 5.195740 2.573333 4.785474 6.273272 43 H 11.398813 4.810916 3.530607 4.753725 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591562 2.279665 0.000000 39 H 8.314380 4.705799 2.453753 0.000000 40 H 6.591396 6.321145 4.956601 4.303256 0.000000 41 H 4.195561 4.776344 4.296313 4.955367 2.475281 42 H 2.491683 7.491127 8.824397 10.690391 8.998587 43 H 3.228090 6.971480 8.519731 10.598529 9.611471 41 42 43 41 H 0.000000 42 H 6.658518 0.000000 43 H 7.237152 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259070 0.0643758 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9205861769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8864368097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000013 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2702 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2030 763. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000000253 -0.000000115 2 9 -0.000000294 -0.000001646 0.000000048 3 9 -0.000001250 0.000001140 0.000000111 4 8 0.000001018 0.000000614 -0.000000118 5 1 0.000001190 0.000000762 -0.000000129 6 7 -0.000000006 0.000001999 -0.000000086 7 7 0.000000906 0.000001533 -0.000000087 8 7 0.000000249 0.000001721 -0.000000028 9 7 0.000000112 -0.000000142 -0.000000012 10 7 -0.000000941 -0.000001942 0.000000151 11 6 0.000000607 0.000001577 -0.000000113 12 6 -0.000000284 0.000002100 0.000000102 13 6 0.000000319 0.000001699 -0.000000141 14 6 0.000000436 0.000000909 -0.000000029 15 6 -0.000000444 0.000000259 -0.000000062 16 6 0.000000097 -0.000000498 0.000000039 17 6 -0.000000471 -0.000000993 0.000000077 18 6 -0.000001440 -0.000000996 0.000000094 19 6 -0.000001385 0.000000091 0.000000112 20 6 -0.000000908 0.000000278 0.000000160 21 6 -0.000000010 0.000000588 0.000000059 22 6 0.000000390 0.000000083 -0.000000032 23 6 0.000001161 -0.000000747 -0.000000108 24 6 0.000000529 -0.000000571 -0.000000059 25 6 0.000000200 -0.000000890 0.000000000 26 6 0.000000633 -0.000001241 -0.000000005 27 6 0.000000359 -0.000001488 -0.000000027 28 6 -0.000000406 -0.000001392 0.000000110 29 6 -0.000000860 -0.000001108 0.000000150 30 6 -0.000000538 -0.000000769 0.000000074 31 6 -0.000000669 -0.000001771 -0.000000041 32 1 0.000001003 0.000001434 -0.000000130 33 1 -0.000000742 0.000002382 0.000000025 34 1 0.000000587 -0.000000572 -0.000000043 35 1 -0.000001655 -0.000001314 0.000000155 36 1 -0.000000407 0.000000913 0.000000021 37 1 0.000001657 -0.000001047 -0.000000140 38 1 0.000001223 -0.000001268 -0.000000112 39 1 0.000000703 -0.000001770 -0.000000064 40 1 -0.000001410 -0.000001038 0.000000158 41 1 -0.000000887 -0.000000538 0.000000105 42 1 -0.000000322 0.000001877 0.000000008 43 1 0.000000640 0.000002033 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000049 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -4.73D-11 DEPred=-9.34D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.03341572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75766 0.24234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000047 0.000004 NO Predicted change in Energy=-3.101610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728626 5.240392 7.314392 2 9 0 -1.080648 8.017090 3.887020 3 9 0 3.943595 9.708294 4.068787 4 8 0 3.113798 5.632459 4.849643 5 1 0 3.281596 5.418361 3.910211 6 7 0 5.204526 7.488150 0.927161 7 7 0 4.348015 6.049864 2.433581 8 7 0 4.956678 7.084289 3.061653 9 7 0 2.067637 7.504429 8.474062 10 7 0 -0.542205 9.411717 15.372989 11 6 0 4.520768 6.341022 1.156783 12 6 0 5.456288 7.929045 2.149073 13 6 0 4.961086 7.153294 4.512947 14 6 0 3.563056 6.915946 5.054265 15 6 0 2.450664 8.030456 4.956272 16 6 0 1.092894 7.559623 4.618213 17 6 0 0.153861 8.435535 4.211371 18 6 0 0.396593 9.854049 4.352618 19 6 0 1.686359 10.264967 4.332918 20 6 0 2.694066 9.394442 4.473608 21 6 0 3.120408 7.537270 6.307373 22 6 0 2.339110 6.871206 7.369665 23 6 0 1.068057 5.464921 8.880160 24 6 0 1.346604 6.719941 9.346402 25 6 0 0.942619 7.281767 10.650062 26 6 0 0.409618 6.470478 11.659746 27 6 0 0.024001 7.013117 12.874827 28 6 0 0.173783 8.386757 13.098851 29 6 0 0.711802 9.207164 12.101270 30 6 0 1.091807 8.653221 10.888916 31 6 0 -0.222090 8.953563 14.356557 32 1 0 4.140565 5.702644 0.372664 33 1 0 5.982686 8.833419 2.414484 34 1 0 0.856271 6.508219 4.715129 35 1 0 -0.442601 10.492115 4.624864 36 1 0 3.766589 8.309365 6.712128 37 1 0 0.510229 4.672845 9.357712 38 1 0 0.301947 5.402391 11.507404 39 1 0 -0.386383 6.377725 13.651191 40 1 0 0.828466 10.270496 12.276965 41 1 0 1.508817 9.282364 10.111848 42 1 0 5.361588 8.118927 4.807345 43 1 0 5.603856 6.362656 4.907871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229622 0.000000 3 F 5.949974 5.304360 0.000000 4 O 2.854366 4.920009 4.232107 0.000000 5 H 3.745909 5.077706 4.343606 0.978021 0.000000 6 N 7.611242 6.967349 4.048308 4.816700 4.108561 7 N 5.598103 5.954229 4.027600 2.744973 1.927818 8 N 5.648545 6.164467 2.987651 2.949733 2.510232 9 N 2.566247 5.587080 5.270929 4.211310 5.162761 10 N 9.354016 11.582849 12.165334 11.763926 12.726493 11 C 6.850079 6.452849 4.489032 4.014828 3.157248 12 C 6.914104 6.764595 3.023122 4.249076 3.759578 13 C 4.685732 6.135184 2.785784 2.416356 2.488768 14 C 3.358688 4.913142 2.985496 1.375152 1.905476 15 C 3.723778 3.689668 2.414873 2.490282 2.933893 16 C 3.612806 2.338419 3.611807 2.802066 3.142719 17 C 4.724146 1.343247 4.000291 4.126240 4.356232 18 C 5.642007 2.402799 3.561324 5.045004 5.309830 19 C 5.842715 3.592785 2.339821 4.874907 5.119868 20 C 5.124281 4.060746 1.350446 3.803958 4.058550 21 C 2.868238 4.872085 3.225253 2.398609 3.203457 22 C 1.742210 5.013642 4.638883 2.912927 3.868702 23 C 1.714175 6.005160 7.030238 4.523073 5.440801 24 C 2.542454 6.113836 6.597563 4.952417 5.915275 25 C 3.988949 7.097397 7.629356 6.409298 7.373512 26 C 4.704784 8.064004 8.977478 7.375118 8.331296 27 C 6.080028 9.110921 10.008673 8.709572 9.670548 28 C 6.765879 9.304196 9.874209 9.180374 10.144012 29 C 6.299477 8.491352 8.672739 8.434109 9.383619 30 C 4.982987 7.358721 7.467264 7.048848 7.997612 31 C 8.196647 10.546341 11.124782 10.608454 11.571500 32 H 7.363336 6.705850 5.453930 4.593748 3.651423 33 H 7.417274 7.261229 2.767674 4.940310 4.603880 34 H 3.020689 2.591159 4.493307 2.425177 2.778108 35 H 6.287160 2.660314 4.490246 6.026173 6.334299 36 H 3.732909 5.618040 2.995928 3.325780 4.055103 37 H 2.445764 6.606310 8.069478 5.293592 6.157234 38 H 4.432043 8.174256 9.334636 7.230852 8.160631 39 H 6.776563 9.925147 11.030135 9.501259 10.452805 40 H 7.123157 8.894590 8.797402 9.049820 9.978157 41 H 4.920530 6.859645 6.529024 6.602164 7.518880 42 H 5.269692 6.508439 2.254387 3.352144 3.524808 43 H 4.697683 6.961457 3.828032 2.595566 2.698131 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618405 6.149572 0.000000 10 N 15.665471 14.235329 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400110 12 C 1.323194 2.200122 1.340159 7.188097 14.596308 13 C 3.609606 2.432524 1.452940 4.917904 12.382537 14 C 4.478262 2.869538 2.437422 3.778571 11.382359 15 C 4.910355 3.726480 3.280993 3.577465 10.925802 16 C 5.525802 4.200929 4.192570 3.977529 11.034900 17 C 6.098589 5.142265 5.120036 4.764455 11.225826 18 C 6.359832 5.811047 5.489311 5.029851 11.069128 19 C 5.629156 5.334696 4.735801 4.991494 11.295030 20 C 4.744855 4.252465 3.528433 4.468578 11.369708 21 C 5.769978 4.327316 3.756565 2.409137 9.955585 22 C 7.077929 5.392144 5.045397 1.301677 8.877465 23 C 9.189887 7.256629 7.183227 2.307308 7.767044 24 C 9.292864 7.566014 7.256959 1.377057 6.865348 25 C 10.617968 8.979135 8.586944 2.459720 5.389567 26 C 11.798948 10.040418 9.745754 3.737200 4.831670 27 C 13.031125 11.342159 10.983385 4.876943 3.509228 28 C 13.200981 11.689023 11.194545 5.074826 2.595166 29 C 12.165537 10.800685 10.209811 4.230158 3.509776 30 C 10.840130 9.427250 8.869319 2.846662 4.832414 31 C 14.558306 13.094834 12.565376 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146062 33 H 2.151142 3.228109 2.128609 7.335687 14.520038 34 H 5.849469 4.196168 4.458607 4.073011 11.134452 35 H 7.388291 6.890959 6.573364 5.481230 10.802749 36 H 6.017300 4.873332 4.030271 2.576581 9.736088 37 H 10.051694 8.035445 8.076282 3.350258 7.729689 38 H 11.845979 9.956111 9.789076 4.091135 5.632942 39 H 13.942462 12.180180 11.882165 5.839036 3.491987 40 H 12.478357 11.273560 10.588485 4.862997 3.493080 41 H 10.061608 8.801471 8.150124 2.481064 5.648277 42 H 3.934257 3.308037 2.069268 4.967146 12.172055 43 H 4.155990 2.792326 2.085213 5.150360 12.513575 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054395 3.612595 1.517844 0.000000 15 C 4.644958 4.113930 2.695954 1.577704 0.000000 16 C 5.021634 5.027160 3.890899 2.589626 1.476316 17 C 5.726025 5.711859 4.984426 3.826516 2.448320 18 C 6.289955 5.844807 5.306071 4.376214 2.812312 19 C 5.789563 4.943488 4.520925 3.906184 2.442493 20 C 4.864313 3.896245 3.188052 2.689842 1.467197 21 C 5.469972 4.785529 2.599135 1.467058 1.586589 22 C 6.606105 6.171742 3.887823 2.619374 2.679696 23 C 8.505252 8.404523 6.089239 4.792490 4.887788 24 C 8.791402 8.375738 6.050997 4.834616 4.712710 25 C 10.188744 9.646709 7.336809 6.189786 5.937506 26 C 11.279651 10.865045 8.500520 7.333143 7.178855 27 C 12.569215 12.057797 9.711617 8.584610 8.344291 28 C 12.872229 12.166018 9.907444 8.852446 8.462430 29 C 11.937537 11.099097 8.936299 7.939748 7.447099 30 C 10.574424 9.795814 7.607502 6.570262 6.118055 31 C 14.267239 13.502455 11.269559 10.247529 9.816369 32 H 1.080243 3.137455 4.463136 4.870628 5.411464 33 H 3.151358 1.079550 2.875766 4.061989 4.424999 34 H 5.110608 5.455598 4.160109 2.758249 2.217532 35 H 7.341266 6.891716 6.352959 5.386896 3.813211 36 H 5.941802 4.880696 2.756759 2.175213 2.211895 37 H 9.280219 9.329031 7.030968 5.733316 5.866133 38 H 11.216721 10.978596 8.584618 7.387061 7.378417 39 H 13.423550 12.993926 10.616235 9.476016 9.294190 40 H 12.358491 11.378634 9.331424 8.420117 7.825717 41 H 9.895278 8.989983 6.913668 5.949704 5.388350 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904383 3.175896 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741725 4.075255 3.659959 2.644532 22 C 3.097977 4.146958 4.666187 4.600601 3.857442 23 C 4.748956 5.608734 6.341447 6.640794 6.123948 24 C 4.808867 5.543865 5.971853 6.149606 5.719504 25 C 6.040115 6.588632 6.824411 7.025592 6.758664 26 C 7.157953 7.707473 8.052505 8.349289 8.087573 27 C 8.343433 8.780411 8.990983 9.289896 9.131289 28 C 8.570305 8.887636 8.871256 9.091597 9.042238 29 C 7.671751 7.947151 7.781993 7.900380 7.883252 30 C 6.365349 6.746609 6.681953 6.777339 6.653782 31 C 9.925100 10.165358 10.063421 10.287629 10.313633 32 H 5.546292 6.172372 6.862327 6.520853 5.704339 33 H 5.512626 6.112472 6.000207 4.918145 3.920429 34 H 1.082050 2.112273 3.396659 3.866301 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326626 36 H 3.477821 4.395624 4.394338 3.716500 2.708997 37 H 5.579950 6.385113 7.204773 7.609446 7.135622 38 H 7.262245 7.902784 8.427169 8.776929 8.434037 39 H 9.229292 9.676603 9.957978 10.307139 10.139910 40 H 8.128668 8.299156 7.947026 7.990238 8.070955 41 H 5.772422 6.112991 5.893437 5.864560 5.762562 42 H 4.309332 5.251271 5.279072 4.282275 2.975566 43 H 4.676047 5.872341 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409572 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493009 5.522040 4.950439 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229604 32 H 6.295026 7.319071 9.048443 9.453523 10.878668 33 H 5.002722 6.455985 8.792345 8.602996 9.779297 34 H 2.953050 3.062211 4.298932 4.661968 5.985756 35 H 4.925137 5.327554 6.757390 6.302656 6.966217 36 H 1.085130 2.130341 4.480324 3.914332 4.953594 37 H 4.931788 3.482805 1.080098 2.211392 2.943401 38 H 6.288223 4.840283 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070635 4.653124 3.404455 40 H 6.954103 6.157826 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147707 42 H 2.758858 4.154234 6.485829 6.219349 7.373294 43 H 3.083154 4.120391 6.095776 6.160553 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912504 13.227529 13.597635 12.712131 11.339858 33 H 11.050676 12.175311 12.169575 11.034297 9.786172 34 H 6.959068 8.217559 8.618671 7.865129 6.540043 35 H 8.147970 8.965659 8.753337 7.673356 6.706287 36 H 6.255373 7.325714 7.328334 6.259442 4.971746 37 H 2.922493 4.252457 5.282278 5.303564 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613640 9.736371 9.784382 8.718148 7.449967 43 H 8.519363 9.748347 10.033685 9.152509 7.834422 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004984 5.503866 6.081090 0.000000 35 H 9.855031 7.875636 6.994381 4.191258 0.000000 36 H 8.646494 6.864667 4.863688 3.962586 5.180574 37 H 6.621880 9.745303 9.770700 5.004191 7.561193 38 H 4.582915 11.781663 11.257173 6.903994 8.592381 39 H 2.675719 14.045223 13.147587 9.022994 9.919977 40 H 2.676319 13.173749 11.220504 8.446116 7.760115 41 H 4.595836 10.704775 8.914397 6.102973 5.947985 42 H 11.093310 5.195741 2.573333 4.785475 6.273271 43 H 11.398777 4.810919 3.530603 4.753725 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279648 0.000000 39 H 8.314385 4.705793 2.453752 0.000000 40 H 6.591359 6.321156 4.956601 4.303257 0.000000 41 H 4.195517 4.776355 4.296313 4.955367 2.475280 42 H 2.491683 7.491129 8.824416 10.690396 8.998537 43 H 3.228091 6.971484 8.519753 10.598530 9.611405 41 42 43 41 H 0.000000 42 H 6.658467 0.000000 43 H 7.237087 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197850106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856356635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000014 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001211 -0.000000316 -0.000000201 2 9 -0.000000256 -0.000001694 0.000000017 3 9 -0.000001247 0.000001128 0.000000211 4 8 0.000001183 0.000000648 -0.000000236 5 1 0.000001211 0.000000811 -0.000000029 6 7 0.000000116 0.000002133 -0.000000133 7 7 0.000000953 0.000001324 -0.000000002 8 7 0.000000103 0.000001786 -0.000000253 9 7 -0.000000010 -0.000000121 0.000000007 10 7 -0.000000913 -0.000001928 0.000000135 11 6 0.000000504 0.000001631 0.000000158 12 6 -0.000000210 0.000002022 0.000000086 13 6 0.000000144 0.000001682 -0.000000098 14 6 0.000000274 0.000000698 -0.000000129 15 6 -0.000000091 0.000000475 0.000000131 16 6 -0.000000057 -0.000000420 0.000000075 17 6 -0.000000521 -0.000000989 0.000000085 18 6 -0.000001224 -0.000000844 0.000000143 19 6 -0.000001459 -0.000000234 0.000000066 20 6 -0.000001129 0.000000503 0.000000033 21 6 0.000000060 0.000000505 -0.000000104 22 6 0.000000443 0.000000042 0.000000061 23 6 0.000001350 -0.000000689 -0.000000128 24 6 0.000000463 -0.000000536 -0.000000020 25 6 0.000000186 -0.000000800 -0.000000022 26 6 0.000000705 -0.000001226 -0.000000126 27 6 0.000000341 -0.000001424 0.000000082 28 6 -0.000000351 -0.000001508 0.000000005 29 6 -0.000000846 -0.000001038 0.000000116 30 6 -0.000000580 -0.000000932 0.000000018 31 6 -0.000000789 -0.000001731 0.000000155 32 1 0.000000995 0.000001450 -0.000000124 33 1 -0.000000744 0.000002389 0.000000028 34 1 0.000000568 -0.000000626 -0.000000031 35 1 -0.000001634 -0.000001320 0.000000160 36 1 -0.000000400 0.000000889 0.000000013 37 1 0.000001639 -0.000001046 -0.000000141 38 1 0.000001291 -0.000001290 -0.000000094 39 1 0.000000751 -0.000001768 -0.000000039 40 1 -0.000001474 -0.000001030 0.000000149 41 1 -0.000000927 -0.000000532 0.000000076 42 1 -0.000000332 0.000001910 -0.000000013 43 1 0.000000704 0.000002014 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000884 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 0.000000051 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities 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= 5.91D-11 DEPred=-3.10D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.33404588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52727 0.47273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 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0.00000 0.02182 D91 0.00900 -0.00000 0.00000 -0.00000 0.00000 0.00900 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00641 0.00000 -0.00000 0.00000 0.00000 -0.00641 D95 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D105 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.658352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728636 5.240386 7.314399 2 9 0 -1.080629 8.017094 3.886996 3 9 0 3.943622 9.708297 4.068838 4 8 0 3.113796 5.632459 4.849644 5 1 0 3.281595 5.418361 3.910212 6 7 0 5.204485 7.488163 0.927158 7 7 0 4.348011 6.049858 2.433581 8 7 0 4.956668 7.084287 3.061651 9 7 0 2.067642 7.504425 8.474067 10 7 0 -0.542217 9.411720 15.372986 11 6 0 4.520743 6.341026 1.156783 12 6 0 5.456256 7.929055 2.149070 13 6 0 4.961089 7.153284 4.512945 14 6 0 3.563060 6.915942 5.054271 15 6 0 2.450671 8.030461 4.956285 16 6 0 1.092902 7.559630 4.618220 17 6 0 0.153878 8.435540 4.211355 18 6 0 0.396612 9.854055 4.352587 19 6 0 1.686380 10.264973 4.332904 20 6 0 2.694081 9.394445 4.473623 21 6 0 3.120417 7.537263 6.307380 22 6 0 2.339119 6.871200 7.369672 23 6 0 1.068066 5.464916 8.880166 24 6 0 1.346608 6.719938 9.346407 25 6 0 0.942620 7.281765 10.650065 26 6 0 0.409629 6.470474 11.659753 27 6 0 0.024009 7.013115 12.874833 28 6 0 0.173775 8.386757 13.098850 29 6 0 0.711784 9.207166 12.101265 30 6 0 1.091793 8.653221 10.888912 31 6 0 -0.222102 8.953564 14.356555 32 1 0 4.140539 5.702648 0.372664 33 1 0 5.982645 8.833434 2.414480 34 1 0 0.856273 6.508229 4.715148 35 1 0 -0.442585 10.492127 4.624807 36 1 0 3.766603 8.309355 6.712135 37 1 0 0.510238 4.672839 9.357718 38 1 0 0.301971 5.402385 11.507416 39 1 0 -0.386367 6.377721 13.651200 40 1 0 0.828437 10.270499 12.276955 41 1 0 1.508795 9.282366 10.111841 42 1 0 5.361599 8.118913 4.807346 43 1 0 5.603856 6.362640 4.907859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229643 0.000000 3 F 5.949963 5.304369 0.000000 4 O 2.854366 4.919998 4.232107 0.000000 5 H 3.745910 5.077691 4.343616 0.978021 0.000000 6 N 7.611234 6.967285 4.048324 4.816692 4.108553 7 N 5.598103 5.954205 4.027627 2.744972 1.927816 8 N 5.648542 6.164437 2.987661 2.949729 2.510227 9 N 2.566248 5.587097 5.270901 4.211311 5.162762 10 N 9.354016 11.582868 12.165298 11.763927 12.726493 11 C 6.850074 6.452801 4.489059 4.014822 3.157242 12 C 6.914096 6.764540 3.023123 4.249068 3.759570 13 C 4.685731 6.135171 2.785778 2.416354 2.488764 14 C 3.358687 4.913137 2.985490 1.375151 1.905477 15 C 3.723782 3.689666 2.414871 2.490285 2.933900 16 C 3.612814 2.338418 3.611813 2.802063 3.142719 17 C 4.724167 1.343247 4.000298 4.126232 4.356222 18 C 5.642034 2.402799 3.561325 5.045000 5.309821 19 C 5.842736 3.592789 2.339821 4.874908 5.119866 20 C 5.124285 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872093 3.225233 2.398608 3.203458 22 C 1.742210 5.013659 4.638863 2.912927 3.868703 23 C 1.714175 6.005185 7.030220 4.523074 5.440801 24 C 2.542454 6.113858 6.597538 4.952417 5.915275 25 C 3.988949 7.097418 7.629326 6.409298 7.373513 26 C 4.704785 8.064035 8.977449 7.375119 8.331297 27 C 6.080029 9.110950 10.008642 8.709573 9.670549 28 C 6.765879 9.304216 9.874175 9.180375 10.144012 29 C 6.299477 8.491362 8.672703 8.434109 9.383619 30 C 4.982987 7.358730 7.467230 7.048848 7.997612 31 C 8.196647 10.546360 11.124747 10.608455 11.571500 32 H 7.363331 6.705802 5.453963 4.593743 3.651418 33 H 7.417263 7.261167 2.767653 4.940300 4.603870 34 H 3.020687 2.591157 4.493315 2.425175 2.778115 35 H 6.287199 2.660310 4.490245 6.026173 6.334292 36 H 3.732908 5.618050 2.995896 3.325779 4.055102 37 H 2.445763 6.606338 8.069462 5.293592 6.157235 38 H 4.432044 8.174295 9.334610 7.230853 8.160632 39 H 6.776564 9.925181 11.030104 9.501261 10.452806 40 H 7.123156 8.894592 8.797365 9.049820 9.978157 41 H 4.920530 6.859645 6.528988 6.602164 7.518880 42 H 5.269692 6.508434 2.254372 3.352143 3.524805 43 H 4.697682 6.961445 3.828023 2.595564 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149572 0.000000 10 N 15.665459 14.235331 13.682969 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400103 12 C 1.323194 2.200122 1.340159 7.188088 14.596299 13 C 3.609606 2.432523 1.452940 4.917909 12.382544 14 C 4.478256 2.869541 2.437420 3.778570 11.382359 15 C 4.910340 3.726489 3.280991 3.577459 10.925792 16 C 5.525772 4.200928 4.192558 3.977526 11.034892 17 C 6.098533 5.142248 5.120010 4.764470 11.225840 18 C 6.359768 5.811028 5.489284 5.029880 11.069158 19 C 5.629107 5.334689 4.735782 4.991514 11.295047 20 C 4.744834 4.252472 3.528427 4.468574 11.369698 21 C 5.769969 4.327318 3.756563 2.409138 9.955585 22 C 7.077920 5.392146 5.045395 1.301677 8.877465 23 C 9.189877 7.256629 7.183224 2.307307 7.767044 24 C 9.292854 7.566015 7.256958 1.377057 6.865349 25 C 10.617958 8.979137 8.586944 2.459720 5.389567 26 C 11.798938 10.040419 9.745752 3.737199 4.831670 27 C 13.031115 11.342160 10.983384 4.876942 3.509229 28 C 13.200970 11.689025 11.194546 5.074826 2.595166 29 C 12.165525 10.800687 10.209812 4.230158 3.509775 30 C 10.840118 9.427252 8.869320 2.846663 4.832414 31 C 14.558295 13.094837 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554299 16.146054 33 H 2.151143 3.228109 2.128609 7.335674 14.520025 34 H 5.849452 4.196175 4.458603 4.072995 11.134430 35 H 7.388220 6.890938 6.573337 5.481277 10.802803 36 H 6.017293 4.873334 4.030270 2.576584 9.736092 37 H 10.051684 8.035444 8.076279 3.350257 7.729689 38 H 11.845969 9.956111 9.789073 4.091134 5.632943 39 H 13.942452 12.180181 11.882164 5.839035 3.491988 40 H 12.478345 11.273563 10.588488 4.862998 3.493079 41 H 10.061595 8.801473 8.150126 2.481066 5.648276 42 H 3.934258 3.308037 2.069268 4.967151 12.172064 43 H 4.155994 2.792316 2.085212 5.150371 12.513592 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612587 1.517844 0.000000 15 C 4.644954 4.113913 2.695957 1.577708 0.000000 16 C 5.021617 5.027130 3.890895 2.589624 1.476314 17 C 5.725986 5.711809 4.984417 3.826514 2.448319 18 C 6.289912 5.844750 5.306064 4.376215 2.812313 19 C 5.789535 4.943441 4.520922 3.906188 2.442497 20 C 4.864308 3.896219 3.188051 2.689843 1.467196 21 C 5.469968 4.785519 2.599137 1.467057 1.586589 22 C 6.606100 6.171733 3.887826 2.619373 2.679695 23 C 8.505246 8.404514 6.089240 4.792489 4.887787 24 C 8.791396 8.375729 6.051001 4.834616 4.712706 25 C 10.188737 9.646700 7.336815 6.189786 5.937499 26 C 11.279645 10.865036 8.500523 7.333142 7.178851 27 C 12.569209 12.057788 9.711621 8.584610 8.344285 28 C 12.872223 12.166009 9.907452 8.852446 8.462421 29 C 11.937529 11.099088 8.936309 7.939748 7.447087 30 C 10.574417 9.795805 7.607511 6.570262 6.118043 31 C 14.267232 13.502446 11.269567 10.247529 9.816359 32 H 1.080243 3.137454 4.463134 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061978 4.424972 34 H 5.110603 5.455580 4.160108 2.758248 2.217530 35 H 7.341216 6.891657 6.352957 5.386903 3.813214 36 H 5.941799 4.880688 2.756761 2.175211 2.211893 37 H 9.280213 9.329022 7.030968 5.733314 5.866133 38 H 11.216715 10.978587 8.584618 7.387059 7.378416 39 H 13.423544 12.993917 10.616237 9.476015 9.294186 40 H 12.358483 11.378626 9.331436 8.420118 7.825703 41 H 9.895271 8.989974 6.913679 5.949705 5.388336 42 H 4.146628 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339060 0.000000 21 C 2.639049 3.741735 4.075273 3.659975 2.644533 22 C 3.097979 4.146975 4.666214 4.600622 3.857442 23 C 4.748961 5.608757 6.341480 6.640818 6.123949 24 C 4.808866 5.543885 5.971886 6.149629 5.719501 25 C 6.040111 6.588649 6.824444 7.025613 6.758659 26 C 7.157954 7.707498 8.052544 8.349314 8.087570 27 C 8.343432 8.780433 8.991021 9.289920 9.131284 28 C 8.570298 8.887651 8.871287 9.091616 9.042230 29 C 7.671739 7.947159 7.782018 7.900394 7.883241 30 C 6.365337 6.746617 6.681978 6.777354 6.653772 31 C 9.925091 10.165372 10.063452 10.287647 10.313624 32 H 5.546280 6.172334 6.862284 6.520829 5.704338 33 H 5.512588 6.112414 6.000140 4.918084 3.920390 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395635 4.394360 3.716519 2.708996 37 H 5.579955 6.385136 7.204807 7.609470 7.135623 38 H 7.262252 7.902815 8.427212 8.776958 8.434037 39 H 9.229294 9.676630 9.958020 10.307165 10.139907 40 H 8.128651 8.299157 7.947044 7.990247 8.070941 41 H 5.772404 6.112990 5.893453 5.864569 5.762549 42 H 4.309331 5.251268 5.279073 4.282278 2.975568 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093792 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829924 7.727395 6.620123 5.705394 4.229605 32 H 6.295023 7.319067 9.048436 9.453517 10.878661 33 H 5.002708 6.455972 8.792333 8.602983 9.779284 34 H 2.953044 3.062201 4.298923 4.661953 5.985738 35 H 4.925165 5.327594 6.757440 6.302707 6.966272 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737381 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954105 6.157826 5.889756 4.632829 3.404753 41 H 4.485157 3.744683 4.035367 2.679222 2.147706 42 H 2.758861 4.154238 6.485831 6.219353 7.373301 43 H 3.083159 4.120396 6.095779 6.160562 7.452841 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912498 13.227523 13.597627 12.712123 11.339850 33 H 11.050664 12.175299 12.169563 11.034285 9.786160 34 H 6.959056 8.217544 8.618650 7.865104 6.540017 35 H 8.148032 8.965721 8.753392 7.673402 6.706333 36 H 6.255373 7.325715 7.328338 6.259449 4.971753 37 H 2.922494 4.252458 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736376 9.784391 8.718161 7.449979 43 H 8.519372 9.748358 10.033701 9.152529 7.834441 31 32 33 34 35 31 C 0.000000 32 H 15.005009 0.000000 33 H 13.458324 4.167036 0.000000 34 H 10.004963 5.503865 6.081065 0.000000 35 H 9.855085 7.875586 6.994311 4.191256 0.000000 36 H 8.646498 6.864666 4.863676 3.962579 5.180607 37 H 6.621879 9.745296 9.770688 5.004184 7.561245 38 H 4.582915 11.781658 11.257160 6.903988 8.592447 39 H 2.675719 14.045217 13.147575 9.022983 9.920043 40 H 2.676319 13.173740 11.220492 8.446086 7.760153 41 H 4.595836 10.704766 8.914384 6.102943 5.948020 42 H 11.093320 5.195741 2.573334 4.785475 6.273277 43 H 11.398795 4.810912 3.530616 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591576 2.279652 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591368 6.321154 4.956601 4.303256 0.000000 41 H 4.195528 4.776353 4.296313 4.955367 2.475280 42 H 2.491686 7.491129 8.824416 10.690399 8.998552 43 H 3.228097 6.971486 8.519755 10.598538 9.611429 41 42 43 41 H 0.000000 42 H 6.658483 0.000000 43 H 7.237109 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259062 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9201208622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859715064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000003 0.000010 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001422 -0.000000211 -0.000000075 2 9 -0.000000271 -0.000001615 0.000000048 3 9 -0.000000975 0.000001182 -0.000000172 4 8 0.000001090 0.000000883 0.000000159 5 1 0.000001231 0.000000779 -0.000000262 6 7 -0.000000124 0.000001821 0.000000399 7 7 0.000000501 0.000001455 -0.000000365 8 7 0.000000308 0.000001951 0.000000195 9 7 0.000000167 -0.000000235 -0.000000056 10 7 -0.000000979 -0.000002055 -0.000000060 11 6 0.000000821 0.000001528 -0.000000413 12 6 0.000000029 0.000002208 -0.000000297 13 6 0.000000113 0.000001723 0.000000188 14 6 0.000000060 0.000000591 -0.000000107 15 6 -0.000000053 0.000000148 0.000000153 16 6 -0.000000135 -0.000000532 -0.000000131 17 6 -0.000000380 -0.000001037 0.000000091 18 6 -0.000001081 -0.000000548 0.000000190 19 6 -0.000002064 -0.000000330 0.000000243 20 6 -0.000001088 0.000000489 0.000000162 21 6 0.000000083 0.000000653 -0.000000156 22 6 0.000000320 0.000000181 -0.000000068 23 6 0.000001079 -0.000000723 -0.000000072 24 6 0.000000502 -0.000000590 -0.000000036 25 6 0.000000192 -0.000000960 0.000000037 26 6 0.000000645 -0.000001181 -0.000000038 27 6 0.000000366 -0.000001669 -0.000000168 28 6 -0.000000420 -0.000001456 -0.000000056 29 6 -0.000000767 -0.000001088 -0.000000036 30 6 -0.000000549 -0.000000754 0.000000084 31 6 -0.000000648 -0.000001495 0.000000524 32 1 0.000001001 0.000001429 -0.000000096 33 1 -0.000000693 0.000002332 0.000000057 34 1 0.000000603 -0.000000622 -0.000000107 35 1 -0.000001576 -0.000001405 0.000000235 36 1 -0.000000372 0.000000883 0.000000096 37 1 0.000001611 -0.000001054 -0.000000106 38 1 0.000001221 -0.000001286 -0.000000124 39 1 0.000000673 -0.000001777 -0.000000009 40 1 -0.000001414 -0.000000994 0.000000196 41 1 -0.000000879 -0.000000541 0.000000106 42 1 -0.000000295 0.000001913 -0.000000022 43 1 0.000000728 0.000002012 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000661 RMS 0.000000119 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities 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= -1.86D-11 DEPred=-1.66D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.07772264D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27292 0.72708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00900 0.00000 -0.00000 0.00000 -0.00000 0.00900 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D94 -0.00641 -0.00000 -0.00000 0.00000 0.00000 -0.00641 D95 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D105 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.053447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728632 5.240389 7.314394 2 9 0 -1.080644 8.017097 3.887021 3 9 0 3.943603 9.708294 4.068798 4 8 0 3.113796 5.632459 4.849641 5 1 0 3.281592 5.418362 3.910209 6 7 0 5.204519 7.488150 0.927159 7 7 0 4.348010 6.049863 2.433579 8 7 0 4.956674 7.084287 3.061651 9 7 0 2.067638 7.504428 8.474062 10 7 0 -0.542212 9.411719 15.372986 11 6 0 4.520761 6.341023 1.156781 12 6 0 5.456284 7.929044 2.149071 13 6 0 4.961086 7.153290 4.512945 14 6 0 3.563056 6.915945 5.054266 15 6 0 2.450667 8.030458 4.956277 16 6 0 1.092895 7.559628 4.618218 17 6 0 0.153865 8.435541 4.211373 18 6 0 0.396600 9.854055 4.352617 19 6 0 1.686366 10.264970 4.332918 20 6 0 2.694072 9.394444 4.473613 21 6 0 3.120412 7.537267 6.307375 22 6 0 2.339114 6.871203 7.369666 23 6 0 1.068061 5.464918 8.880162 24 6 0 1.346605 6.719940 9.346403 25 6 0 0.942619 7.281766 10.650062 26 6 0 0.409627 6.470475 11.659749 27 6 0 0.024009 7.013115 12.874830 28 6 0 0.173778 8.386758 13.098849 29 6 0 0.711788 9.207166 12.101263 30 6 0 1.091795 8.653222 10.888910 31 6 0 -0.222097 8.953564 14.356554 32 1 0 4.140556 5.702646 0.372662 33 1 0 5.982683 8.833417 2.414482 34 1 0 0.856269 6.508225 4.715136 35 1 0 -0.442593 10.492123 4.624860 36 1 0 3.766596 8.309359 6.712130 37 1 0 0.510234 4.672842 9.357714 38 1 0 0.301967 5.402387 11.507412 39 1 0 -0.386367 6.377722 13.651197 40 1 0 0.828442 10.270499 12.276955 41 1 0 1.508797 9.282367 10.111840 42 1 0 5.361591 8.118922 4.807343 43 1 0 5.603855 6.362650 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229630 0.000000 3 F 5.949972 5.304362 0.000000 4 O 2.854366 4.920007 4.232107 0.000000 5 H 3.745909 5.077703 4.343607 0.978021 0.000000 6 N 7.611242 6.967341 4.048314 4.816699 4.108559 7 N 5.598103 5.954225 4.027605 2.744972 1.927817 8 N 5.648544 6.164462 2.987653 2.949732 2.510230 9 N 2.566247 5.587080 5.270923 4.211311 5.162762 10 N 9.354016 11.582844 12.165326 11.763927 12.726493 11 C 6.850079 6.452842 4.489038 4.014826 3.157247 12 C 6.914103 6.764588 3.023125 4.249075 3.759577 13 C 4.685731 6.135181 2.785783 2.416355 2.488767 14 C 3.358688 4.913141 2.985495 1.375151 1.905476 15 C 3.723780 3.689668 2.414873 2.490284 2.933895 16 C 3.612810 2.338419 3.611809 2.802066 3.142720 17 C 4.724154 1.343247 4.000293 4.126238 4.356230 18 C 5.642016 2.402799 3.561324 5.045004 5.309828 19 C 5.842722 3.592785 2.339821 4.874907 5.119867 20 C 5.124284 4.060746 1.350446 3.803958 4.058550 21 C 2.868238 4.872086 3.225249 2.398609 3.203458 22 C 1.742210 5.013645 4.638880 2.912927 3.868702 23 C 1.714175 6.005165 7.030235 4.523074 5.440801 24 C 2.542454 6.113837 6.597558 4.952417 5.915275 25 C 3.988949 7.097396 7.629350 6.409298 7.373513 26 C 4.704784 8.064010 8.977472 7.375118 8.331296 27 C 6.080028 9.110925 10.008667 8.709572 9.670549 28 C 6.765879 9.304192 9.874201 9.180375 10.144012 29 C 6.299477 8.491340 8.672731 8.434109 9.383619 30 C 4.982986 7.358709 7.467257 7.048849 7.997612 31 C 8.196647 10.546336 11.124774 10.608455 11.571500 32 H 7.363336 6.705843 5.453937 4.593747 3.651421 33 H 7.417273 7.261222 2.767674 4.940308 4.603878 34 H 3.020690 2.591159 4.493309 2.425177 2.778111 35 H 6.287171 2.660314 4.490246 6.026173 6.334298 36 H 3.732908 5.618042 2.995923 3.325779 4.055102 37 H 2.445764 6.606317 8.069476 5.293593 6.157235 38 H 4.432044 8.174269 9.334630 7.230852 8.160632 39 H 6.776564 9.925155 11.030128 9.501260 10.452806 40 H 7.123156 8.894573 8.797394 9.049820 9.978157 41 H 4.920529 6.859627 6.529016 6.602165 7.518880 42 H 5.269691 6.508437 2.254383 3.352144 3.524807 43 H 4.697681 6.961455 3.828029 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618406 6.149573 0.000000 10 N 15.665470 14.235329 13.682970 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804737 15.400108 12 C 1.323194 2.200122 1.340159 7.188097 14.596308 13 C 3.609606 2.432524 1.452940 4.917905 12.382540 14 C 4.478262 2.869538 2.437422 3.778571 11.382359 15 C 4.910356 3.726483 3.280994 3.577462 10.925797 16 C 5.525801 4.200930 4.192570 3.977525 11.034892 17 C 6.098583 5.142262 5.120032 4.764454 11.225821 18 C 6.359824 5.811043 5.489307 5.029854 11.069126 19 C 5.629149 5.334694 4.735797 4.991496 11.295029 20 C 4.744854 4.252467 3.528432 4.468576 11.369703 21 C 5.769978 4.327316 3.756564 2.409138 9.955586 22 C 7.077929 5.392145 5.045397 1.301677 8.877465 23 C 9.189886 7.256629 7.183226 2.307308 7.767044 24 C 9.292864 7.566014 7.256959 1.377057 6.865349 25 C 10.617968 8.979135 8.586945 2.459720 5.389567 26 C 11.798947 10.040418 9.745753 3.737199 4.831670 27 C 13.031124 11.342159 10.983385 4.876942 3.509229 28 C 13.200980 11.689023 11.194546 5.074826 2.595166 29 C 12.165536 10.800685 10.209813 4.230158 3.509776 30 C 10.840129 9.427250 8.869320 2.846663 4.832414 31 C 14.558306 13.094835 12.565377 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146060 33 H 2.151142 3.228109 2.128609 7.335687 14.520038 34 H 5.849470 4.196171 4.458608 4.073004 11.134442 35 H 7.388282 6.890955 6.573359 5.481236 10.802750 36 H 6.017300 4.873332 4.030271 2.576583 9.736090 37 H 10.051694 8.035444 8.076281 3.350257 7.729689 38 H 11.845977 9.956110 9.789074 4.091134 5.632943 39 H 13.942461 12.180180 11.882164 5.839035 3.491988 40 H 12.478357 11.273561 10.588488 4.862998 3.493080 41 H 10.061607 8.801471 8.150127 2.481065 5.648277 42 H 3.934257 3.308037 2.069268 4.967148 12.172059 43 H 4.155990 2.792325 2.085213 5.150363 12.513581 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536713 0.000000 14 C 4.054395 3.612594 1.517843 0.000000 15 C 4.644959 4.113930 2.695955 1.577705 0.000000 16 C 5.021634 5.027158 3.890899 2.589625 1.476316 17 C 5.726020 5.711854 4.984424 3.826516 2.448320 18 C 6.289949 5.844800 5.306070 4.376214 2.812313 19 C 5.789559 4.943482 4.520924 3.906184 2.442493 20 C 4.864314 3.896243 3.188052 2.689842 1.467197 21 C 5.469972 4.785528 2.599135 1.467058 1.586588 22 C 6.606104 6.171742 3.887824 2.619374 2.679695 23 C 8.505252 8.404523 6.089239 4.792490 4.887788 24 C 8.791401 8.375737 6.050998 4.834616 4.712708 25 C 10.188743 9.646709 7.336811 6.189786 5.937502 26 C 11.279650 10.865043 8.500519 7.333142 7.178853 27 C 12.569214 12.057796 9.711617 8.584610 8.344288 28 C 12.872228 12.166018 9.907447 8.852447 8.462425 29 C 11.937535 11.099098 8.936304 7.939749 7.447092 30 C 10.574422 9.795815 7.607506 6.570262 6.118048 31 C 14.267238 13.502455 11.269562 10.247529 9.816364 32 H 1.080243 3.137454 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061988 4.424997 34 H 5.110611 5.455598 4.160109 2.758249 2.217532 35 H 7.341259 6.891709 6.352958 5.386898 3.813212 36 H 5.941802 4.880696 2.756759 2.175212 2.211894 37 H 9.280219 9.329030 7.030967 5.733315 5.866133 38 H 11.216720 10.978594 8.584615 7.387060 7.378417 39 H 13.423550 12.993925 10.616234 9.476015 9.294188 40 H 12.358489 11.378636 9.331430 8.420118 7.825709 41 H 9.895276 8.989984 6.913674 5.949705 5.388341 42 H 4.146628 2.666727 1.086057 2.177809 2.916073 43 H 3.904382 3.175896 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784327 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639048 3.741727 4.075259 3.659963 2.644533 22 C 3.097976 4.146961 4.666193 4.600605 3.857443 23 C 4.748957 5.608739 6.341454 6.640800 6.123949 24 C 4.808864 5.543866 5.971858 6.149610 5.719503 25 C 6.040110 6.588630 6.824413 7.025594 6.758662 26 C 7.157952 7.707478 8.052513 8.349294 8.087573 27 C 8.343431 8.780413 8.990989 9.289900 9.131287 28 C 8.570298 8.887632 8.871256 9.091597 9.042234 29 C 7.671740 7.947142 7.781987 7.900376 7.883246 30 C 6.365338 6.746600 6.681948 6.777336 6.653776 31 C 9.925092 10.165353 10.063420 10.287628 10.313629 32 H 5.546293 6.172367 6.862321 6.520849 5.704340 33 H 5.512623 6.112466 6.000200 4.918138 3.920426 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477821 4.395627 4.394344 3.716506 2.708998 37 H 5.579951 6.385118 7.204782 7.609452 7.135623 38 H 7.262248 7.902794 8.427182 8.776937 8.434038 39 H 9.229292 9.676609 9.957988 10.307145 10.139909 40 H 8.128653 8.299141 7.947015 7.990230 8.070947 41 H 5.772407 6.112975 5.893425 5.864552 5.762554 42 H 4.309331 5.251270 5.279072 4.282274 2.975565 43 H 4.676046 5.872339 6.293943 5.559261 4.224593 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209050 4.270206 2.794401 29 C 6.493010 5.522040 4.950439 3.765441 2.422072 30 C 5.133333 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453522 10.878666 33 H 5.002721 6.455984 8.792344 8.602995 9.779297 34 H 2.953048 3.062207 4.298929 4.661961 5.985747 35 H 4.925143 5.327562 6.757401 6.302663 6.966223 36 H 1.085130 2.130342 4.480324 3.914333 4.953595 37 H 4.931787 3.482804 1.080098 2.211392 2.943400 38 H 6.288221 4.840281 2.737380 2.738097 2.162765 39 H 8.220326 6.865085 5.070636 4.653124 3.404455 40 H 6.954104 6.157826 5.889756 4.632829 3.404753 41 H 4.485156 3.744683 4.035367 2.679222 2.147706 42 H 2.758859 4.154235 6.485829 6.219350 7.373297 43 H 3.083155 4.120391 6.095776 6.160555 7.452833 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597633 12.712129 11.339856 33 H 11.050675 12.175310 12.169575 11.034299 9.786174 34 H 6.959064 8.217553 8.618661 7.865115 6.540028 35 H 8.147982 8.965669 8.753340 7.673351 6.706283 36 H 6.255372 7.325714 7.328336 6.259447 4.971750 37 H 2.922494 4.252458 5.282278 5.303563 4.304207 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613639 9.736371 9.784385 8.718154 7.449973 43 H 8.519364 9.748349 10.033690 9.152517 7.834431 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458336 4.167036 0.000000 34 H 10.004974 5.503869 6.081089 0.000000 35 H 9.855032 7.875629 6.994372 4.191257 0.000000 36 H 8.646496 6.864667 4.863687 3.962584 5.180581 37 H 6.621880 9.745302 9.770699 5.004189 7.561205 38 H 4.582916 11.781663 11.257170 6.903994 8.592398 39 H 2.675719 14.045222 13.147585 9.022991 9.919991 40 H 2.676319 13.173746 11.220507 8.446099 7.760103 41 H 4.595836 10.704772 8.914400 6.102955 5.947973 42 H 11.093314 5.195740 2.573333 4.785474 6.273271 43 H 11.398783 4.810918 3.530604 4.753725 7.327494 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591576 2.279651 0.000000 39 H 8.314384 4.705795 2.453752 0.000000 40 H 6.591365 6.321154 4.956601 4.303257 0.000000 41 H 4.195524 4.776353 4.296313 4.955367 2.475280 42 H 2.491683 7.491128 8.824413 10.690395 8.998545 43 H 3.228090 6.971483 8.519749 10.598530 9.611416 41 42 43 41 H 0.000000 42 H 6.658476 0.000000 43 H 7.237098 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259060 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198282061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856788596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 -0.000005 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2026 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3298 2691. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000000263 -0.000000145 2 9 -0.000000249 -0.000001650 0.000000052 3 9 -0.000001242 0.000001143 0.000000136 4 8 0.000001074 0.000000677 -0.000000145 5 1 0.000001212 0.000000776 -0.000000108 6 7 0.000000019 0.000002051 -0.000000078 7 7 0.000000963 0.000001455 -0.000000089 8 7 0.000000212 0.000001745 -0.000000064 9 7 0.000000075 -0.000000146 -0.000000018 10 7 -0.000000930 -0.000001962 0.000000084 11 6 0.000000531 0.000001578 -0.000000020 12 6 -0.000000271 0.000002084 0.000000085 13 6 0.000000305 0.000001729 -0.000000147 14 6 0.000000276 0.000000652 -0.000000061 15 6 -0.000000290 0.000000484 -0.000000059 16 6 0.000000050 -0.000000508 0.000000087 17 6 -0.000000563 -0.000001002 0.000000059 18 6 -0.000001368 -0.000001002 0.000000100 19 6 -0.000001370 0.000000066 0.000000069 20 6 -0.000000995 0.000000297 0.000000167 21 6 0.000000072 0.000000557 0.000000046 22 6 0.000000408 0.000000081 0.000000003 23 6 0.000001261 -0.000000732 -0.000000103 24 6 0.000000465 -0.000000558 -0.000000045 25 6 0.000000200 -0.000000866 0.000000003 26 6 0.000000703 -0.000001217 -0.000000067 27 6 0.000000367 -0.000001498 -0.000000001 28 6 -0.000000385 -0.000001468 0.000000007 29 6 -0.000000852 -0.000001066 0.000000095 30 6 -0.000000585 -0.000000850 0.000000040 31 6 -0.000000732 -0.000001687 0.000000185 32 1 0.000001003 0.000001439 -0.000000138 33 1 -0.000000750 0.000002400 0.000000030 34 1 0.000000583 -0.000000598 -0.000000034 35 1 -0.000001668 -0.000001299 0.000000142 36 1 -0.000000391 0.000000908 0.000000031 37 1 0.000001641 -0.000001045 -0.000000134 38 1 0.000001251 -0.000001284 -0.000000105 39 1 0.000000717 -0.000001770 -0.000000038 40 1 -0.000001445 -0.000001022 0.000000165 41 1 -0.000000906 -0.000000530 0.000000093 42 1 -0.000000331 0.000001884 0.000000004 43 1 0.000000669 0.000002017 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000882 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 0.000000040 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.09D-12 DEPred=-5.05D-11 R=-8.10D-02 Trust test=-8.10D-02 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.74999546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77185 0.22815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.394969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728620 5.240395 7.314392 2 9 0 -1.080639 8.017075 3.886990 3 9 0 3.943601 9.708299 4.068812 4 8 0 3.113801 5.632460 4.849647 5 1 0 3.281602 5.418361 3.910216 6 7 0 5.204509 7.488159 0.927163 7 7 0 4.348022 6.049862 2.433586 8 7 0 4.956675 7.084292 3.061657 9 7 0 2.067637 7.504429 8.474065 10 7 0 -0.542193 9.411715 15.372998 11 6 0 4.520765 6.341023 1.156788 12 6 0 5.456272 7.929056 2.149075 13 6 0 4.961087 7.153296 4.512950 14 6 0 3.563057 6.915948 5.054270 15 6 0 2.450663 8.030457 4.956275 16 6 0 1.092896 7.559620 4.618209 17 6 0 0.153866 8.435526 4.211349 18 6 0 0.396593 9.854042 4.352587 19 6 0 1.686358 10.264965 4.332900 20 6 0 2.694065 9.394443 4.473610 21 6 0 3.120406 7.537271 6.307376 22 6 0 2.339108 6.871206 7.369667 23 6 0 1.068052 5.464923 8.880161 24 6 0 1.346602 6.719942 9.346404 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409605 6.470479 11.659744 27 6 0 0.023992 7.013118 12.874827 28 6 0 0.173788 8.386756 13.098857 29 6 0 0.711820 9.207161 12.101281 30 6 0 1.091822 8.653217 10.888925 31 6 0 -0.222082 8.953561 14.356565 32 1 0 4.140566 5.702642 0.372670 33 1 0 5.982660 8.833435 2.414485 34 1 0 0.856273 6.508217 4.715131 35 1 0 -0.442606 10.492108 4.624815 36 1 0 3.766586 8.309368 6.712130 37 1 0 0.510224 4.672847 9.357712 38 1 0 0.301922 5.402395 11.507398 39 1 0 -0.386403 6.377728 13.651186 40 1 0 0.828497 10.270490 12.276981 41 1 0 1.508842 9.282360 10.111862 42 1 0 5.361589 8.118929 4.807349 43 1 0 5.603857 6.362658 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229624 0.000000 3 F 5.949966 5.304365 0.000000 4 O 2.854367 4.920002 4.232108 0.000000 5 H 3.745909 5.077697 4.343612 0.978021 0.000000 6 N 7.611237 6.967310 4.048317 4.816695 4.108557 7 N 5.598103 5.954214 4.027616 2.744972 1.927817 8 N 5.648544 6.164448 2.987657 2.949731 2.510229 9 N 2.566247 5.587102 5.270914 4.211310 5.162762 10 N 9.354017 11.582889 12.165316 11.763927 12.726494 11 C 6.850076 6.452819 4.489048 4.014824 3.157245 12 C 6.914100 6.764562 3.023123 4.249071 3.759574 13 C 4.685734 6.135177 2.785781 2.416355 2.488766 14 C 3.358688 4.913139 2.985493 1.375151 1.905477 15 C 3.723776 3.689667 2.414872 2.490284 2.933896 16 C 3.612804 2.338419 3.611810 2.802064 3.142718 17 C 4.724149 1.343247 4.000295 4.126235 4.356226 18 C 5.642014 2.402799 3.561324 5.045002 5.309825 19 C 5.842721 3.592787 2.339821 4.874907 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225241 2.398608 3.203458 22 C 1.742210 5.013654 4.638872 2.912927 3.868702 23 C 1.714175 6.005173 7.030227 4.523074 5.440801 24 C 2.542454 6.113858 6.597549 4.952417 5.915275 25 C 3.988949 7.097425 7.629341 6.409298 7.373513 26 C 4.704784 8.064025 8.977463 7.375119 8.331297 27 C 6.080028 9.110947 10.008657 8.709572 9.670549 28 C 6.765879 9.304232 9.874192 9.180375 10.144013 29 C 6.299478 8.491395 8.672721 8.434109 9.383620 30 C 4.982987 7.358761 7.467247 7.048848 7.997613 31 C 8.196648 10.546380 11.124764 10.608455 11.571501 32 H 7.363332 6.705820 5.453949 4.593745 3.651420 33 H 7.417269 7.261192 2.767662 4.940304 4.603874 34 H 3.020681 2.591158 4.493311 2.425175 2.778110 35 H 6.287172 2.660312 4.490245 6.026173 6.334295 36 H 3.732910 5.618046 2.995909 3.325779 4.055102 37 H 2.445763 6.606323 8.069468 5.293593 6.157235 38 H 4.432043 8.174267 9.334623 7.230853 8.160632 39 H 6.776564 9.925168 11.030119 9.501260 10.452806 40 H 7.123157 8.894640 8.797384 9.049819 9.978158 41 H 4.920531 6.859693 6.529006 6.602164 7.518881 42 H 5.269695 6.508436 2.254379 3.352144 3.524807 43 H 4.697688 6.961450 3.828027 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665465 14.235330 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188091 14.596300 13 C 3.609606 2.432523 1.452940 4.917904 12.382535 14 C 4.478258 2.869539 2.437421 3.778570 11.382358 15 C 4.910346 3.726485 3.280992 3.577466 10.925803 16 C 5.525783 4.200927 4.192562 3.977536 11.034911 17 C 6.098555 5.142254 5.120020 4.764474 11.225856 18 C 6.359794 5.811036 5.489295 5.029876 11.069166 19 C 5.629128 5.334692 4.735790 4.991511 11.295054 20 C 4.744843 4.252469 3.528429 4.468579 11.369710 21 C 5.769973 4.327317 3.756564 2.409137 9.955585 22 C 7.077924 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183226 2.307307 7.767045 24 C 9.292859 7.566015 7.256958 1.377057 6.865349 25 C 10.617963 8.979136 8.586943 2.459720 5.389567 26 C 11.798943 10.040420 9.745754 3.737201 4.831670 27 C 13.031120 11.342160 10.983385 4.876943 3.509229 28 C 13.200975 11.689024 11.194543 5.074826 2.595166 29 C 12.165530 10.800686 10.209807 4.230157 3.509776 30 C 10.840123 9.427251 8.869315 2.846661 4.832414 31 C 14.558300 13.094836 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554302 16.146061 33 H 2.151142 3.228109 2.128609 7.335678 14.520026 34 H 5.849456 4.196170 4.458603 4.073012 11.134457 35 H 7.388250 6.890947 6.573348 5.481265 10.802806 36 H 6.017296 4.873333 4.030271 2.576581 9.736086 37 H 10.051689 8.035445 8.076281 3.350257 7.729691 38 H 11.845975 9.956113 9.789078 4.091137 5.632943 39 H 13.942457 12.180182 11.882166 5.839037 3.491988 40 H 12.478349 11.273561 10.588480 4.862996 3.493080 41 H 10.061600 8.801471 8.150119 2.481062 5.648277 42 H 3.934258 3.308037 2.069268 4.967146 12.172053 43 H 4.155992 2.792320 2.085213 5.150362 12.513574 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644955 4.113920 2.695956 1.577706 0.000000 16 C 5.021622 5.027141 3.890897 2.589625 1.476315 17 C 5.726001 5.711829 4.984421 3.826515 2.448320 18 C 6.289930 5.844774 5.306067 4.376214 2.812313 19 C 5.789548 4.943461 4.520923 3.906186 2.442495 20 C 4.864310 3.896230 3.188052 2.689842 1.467197 21 C 5.469970 4.785523 2.599136 1.467058 1.586589 22 C 6.606102 6.171737 3.887824 2.619373 2.679696 23 C 8.505249 8.404519 6.089240 4.792490 4.887787 24 C 8.791399 8.375732 6.050998 4.834616 4.712710 25 C 10.188741 9.646703 7.336809 6.189786 5.937507 26 C 11.279649 10.865041 8.500523 7.333143 7.178854 27 C 12.569213 12.057792 9.711619 8.584611 8.344290 28 C 12.872227 12.166011 9.907444 8.852446 8.462431 29 C 11.937534 11.099088 8.936296 7.939746 7.447101 30 C 10.574421 9.795806 7.607499 6.570260 6.118057 31 C 14.267237 13.502448 11.269558 10.247528 9.816371 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110602 5.455585 4.160108 2.758249 2.217531 35 H 7.341237 6.891682 6.352958 5.386900 3.813213 36 H 5.941801 4.880692 2.756761 2.175212 2.211894 37 H 9.280216 9.329026 7.030969 5.733315 5.866132 38 H 11.216718 10.978594 8.584624 7.387063 7.378415 39 H 13.423548 12.993923 10.616238 9.476017 9.294189 40 H 12.358488 11.378624 9.331418 8.420115 7.825721 41 H 9.895276 8.989972 6.913662 5.949701 5.388354 42 H 4.146628 2.666728 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741731 4.075265 3.659968 2.644532 22 C 3.097980 4.146969 4.666203 4.600613 3.857442 23 C 4.748959 5.608745 6.341463 6.640805 6.123947 24 C 4.808873 5.543883 5.971877 6.149622 5.719505 25 C 6.040123 6.588654 6.824440 7.025611 6.758666 26 C 7.157956 7.707490 8.052528 8.349303 8.087573 27 C 8.343438 8.780430 8.991010 9.289913 9.131289 28 C 8.570315 8.887664 8.871291 9.091619 9.042240 29 C 7.671765 7.947185 7.782036 7.900406 7.883256 30 C 6.365363 6.746642 6.681994 6.777365 6.653786 31 C 9.925110 10.165387 10.063459 10.287652 10.313635 32 H 5.546283 6.172349 6.862302 6.520839 5.704338 33 H 5.512603 6.112438 6.000169 4.918110 3.920406 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395630 4.394350 3.716510 2.708996 37 H 5.579951 6.385123 7.204788 7.609456 7.135620 38 H 7.262244 7.902793 8.427185 8.776940 8.434036 39 H 9.229295 9.676619 9.958002 10.307154 10.139909 40 H 8.128685 8.299195 7.947074 7.990268 8.070960 41 H 5.772440 6.113030 5.893485 5.864591 5.762568 42 H 4.309331 5.251269 5.279073 4.282277 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973833 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453520 10.878666 33 H 5.002714 6.455977 8.792338 8.602988 9.779288 34 H 2.953048 3.062209 4.298928 4.661967 5.985757 35 H 4.925152 5.327577 6.757414 6.302691 6.966261 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288225 4.840284 2.737378 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035370 2.679222 2.147707 42 H 2.758860 4.154236 6.485831 6.219350 7.373294 43 H 3.083157 4.120393 6.095780 6.160556 7.452831 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227527 13.597633 12.712131 11.339858 33 H 11.050670 12.175304 12.169565 11.034284 9.786159 34 H 6.959065 8.217557 8.618674 7.865136 6.540050 35 H 8.148005 8.965700 8.753390 7.673417 6.706346 36 H 6.255374 7.325715 7.328332 6.259438 4.971741 37 H 2.922492 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736373 9.784381 8.718144 7.449963 43 H 8.519369 9.748352 10.033686 9.152505 7.834419 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004989 5.503862 6.081074 0.000000 35 H 9.855086 7.875607 6.994340 4.191257 0.000000 36 H 8.646492 6.864666 4.863681 3.962583 5.180592 37 H 6.621881 9.745299 9.770694 5.004187 7.561217 38 H 4.582915 11.781659 11.257170 6.903987 8.592407 39 H 2.675719 14.045220 13.147582 9.022990 9.920013 40 H 2.676320 13.173749 11.220488 8.446126 7.760184 41 H 4.595836 10.704775 8.914381 6.102984 5.948052 42 H 11.093309 5.195741 2.573334 4.785475 6.273275 43 H 11.398778 4.810915 3.530611 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279644 0.000000 39 H 8.314388 4.705793 2.453752 0.000000 40 H 6.591352 6.321158 4.956601 4.303257 0.000000 41 H 4.195508 4.776358 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824423 10.690400 8.998530 43 H 3.228095 6.971487 8.519763 10.598537 9.611399 41 42 43 41 H 0.000000 42 H 6.658460 0.000000 43 H 7.237079 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197443846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855950391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000006 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2316 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2152 376. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001345 -0.000000289 -0.000000102 2 9 -0.000000228 -0.000001648 0.000000047 3 9 -0.000001047 0.000001146 0.000000008 4 8 0.000001139 0.000000782 -0.000000029 5 1 0.000001219 0.000000798 -0.000000157 6 7 -0.000000030 0.000001986 0.000000151 7 7 0.000000697 0.000001383 -0.000000223 8 7 0.000000257 0.000001874 -0.000000034 9 7 0.000000030 -0.000000121 -0.000000029 10 7 -0.000001014 -0.000001905 0.000000200 11 6 0.000000641 0.000001563 -0.000000125 12 6 -0.000000067 0.000002130 -0.000000107 13 6 0.000000114 0.000001715 0.000000073 14 6 0.000000155 0.000000592 -0.000000116 15 6 0.000000025 0.000000343 0.000000146 16 6 -0.000000120 -0.000000509 -0.000000013 17 6 -0.000000541 -0.000000951 0.000000064 18 6 -0.000001081 -0.000000672 0.000000170 19 6 -0.000001794 -0.000000368 0.000000166 20 6 -0.000001217 0.000000579 0.000000082 21 6 0.000000102 0.000000563 -0.000000125 22 6 0.000000361 0.000000088 -0.000000041 23 6 0.000001233 -0.000000708 -0.000000121 24 6 0.000000485 -0.000000607 -0.000000030 25 6 0.000000202 -0.000000869 -0.000000011 26 6 0.000000709 -0.000001232 0.000000004 27 6 0.000000428 -0.000001253 0.000000068 28 6 -0.000000464 -0.000001395 0.000000179 29 6 -0.000001002 -0.000001198 0.000000248 30 6 -0.000000618 -0.000000783 0.000000070 31 6 -0.000000515 -0.000001905 -0.000000282 32 1 0.000000988 0.000001446 -0.000000114 33 1 -0.000000710 0.000002351 0.000000046 34 1 0.000000582 -0.000000649 -0.000000061 35 1 -0.000001601 -0.000001372 0.000000191 36 1 -0.000000373 0.000000887 0.000000056 37 1 0.000001632 -0.000001050 -0.000000123 38 1 0.000001321 -0.000001321 -0.000000097 39 1 0.000000785 -0.000001783 -0.000000052 40 1 -0.000001498 -0.000001038 0.000000111 41 1 -0.000000941 -0.000000521 0.000000045 42 1 -0.000000310 0.000001912 -0.000000019 43 1 0.000000722 0.000002007 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000084 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.32D-11 DEPred=-8.39D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.79421401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18444 0.81556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00001 0.00001 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.014629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728649 5.240379 7.314404 2 9 0 -1.080623 8.017112 3.887010 3 9 0 3.943637 9.708295 4.068850 4 8 0 3.113791 5.632457 4.849640 5 1 0 3.281588 5.418360 3.910208 6 7 0 5.204469 7.488166 0.927152 7 7 0 4.348001 6.049856 2.433575 8 7 0 4.956663 7.084282 3.061645 9 7 0 2.067647 7.504422 8.474068 10 7 0 -0.542242 9.411725 15.372973 11 6 0 4.520727 6.341029 1.156777 12 6 0 5.456247 7.929053 2.149065 13 6 0 4.961090 7.153274 4.512939 14 6 0 3.563062 6.915937 5.054270 15 6 0 2.450678 8.030463 4.956293 16 6 0 1.092907 7.559639 4.618232 17 6 0 0.153886 8.435553 4.211367 18 6 0 0.396627 9.854066 4.352596 19 6 0 1.686397 10.264980 4.332912 20 6 0 2.694094 9.394447 4.473633 21 6 0 3.120428 7.537257 6.307383 22 6 0 2.339128 6.871194 7.369675 23 6 0 1.068076 5.464910 8.880170 24 6 0 1.346614 6.719934 9.346408 25 6 0 0.942620 7.281763 10.650064 26 6 0 0.409651 6.470469 11.659760 27 6 0 0.024024 7.013112 12.874837 28 6 0 0.173763 8.386759 13.098843 29 6 0 0.711751 9.207171 12.101249 30 6 0 1.091767 8.653224 10.888900 31 6 0 -0.222121 8.953568 14.356545 32 1 0 4.140518 5.702654 0.372658 33 1 0 5.982639 8.833430 2.414475 34 1 0 0.856272 6.508240 4.715162 35 1 0 -0.442567 10.492143 4.624815 36 1 0 3.766620 8.309343 6.712138 37 1 0 0.510248 4.672834 9.357723 38 1 0 0.302015 5.402377 11.507433 39 1 0 -0.386336 6.377716 13.651211 40 1 0 0.828383 10.270508 12.276931 41 1 0 1.508753 9.282371 10.111822 42 1 0 5.361606 8.118900 4.807342 43 1 0 5.603855 6.362625 4.907848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229655 0.000000 3 F 5.949963 5.304371 0.000000 4 O 2.854366 4.919994 4.232107 0.000000 5 H 3.745911 5.077690 4.343617 0.978021 0.000000 6 N 7.611232 6.967275 4.048325 4.816690 4.108551 7 N 5.598103 5.954203 4.027631 2.744972 1.927815 8 N 5.648540 6.164432 2.987662 2.949728 2.510225 9 N 2.566248 5.587088 5.270895 4.211312 5.162763 10 N 9.354016 11.582839 12.165290 11.763928 12.726493 11 C 6.850073 6.452794 4.489062 4.014820 3.157240 12 C 6.914093 6.764531 3.023122 4.249066 3.759568 13 C 4.685728 6.135169 2.785777 2.416354 2.488762 14 C 3.358686 4.913135 2.985490 1.375151 1.905477 15 C 3.723786 3.689666 2.414870 2.490286 2.933903 16 C 3.612821 2.338418 3.611814 2.802062 3.142721 17 C 4.724178 1.343247 4.000299 4.126230 4.356222 18 C 5.642047 2.402798 3.561325 5.044999 5.309820 19 C 5.842747 3.592789 2.339821 4.874908 5.119866 20 C 5.124290 4.060747 1.350447 3.803958 4.058554 21 C 2.868237 4.872094 3.225230 2.398608 3.203458 22 C 1.742211 5.013659 4.638861 2.912928 3.868704 23 C 1.714175 6.005189 7.030218 4.523074 5.440802 24 C 2.542454 6.113852 6.597533 4.952418 5.915276 25 C 3.988949 7.097405 7.629320 6.409299 7.373513 26 C 4.704784 8.064035 8.977443 7.375119 8.331297 27 C 6.080028 9.110944 10.008636 8.709573 9.670550 28 C 6.765878 9.304192 9.874167 9.180375 10.144012 29 C 6.299476 8.491323 8.672695 8.434110 9.383619 30 C 4.982986 7.358694 7.467223 7.048849 7.997612 31 C 8.196647 10.546333 11.124739 10.608455 11.571500 32 H 7.363332 6.705796 5.453967 4.593742 3.651417 33 H 7.417260 7.261157 2.767647 4.940298 4.603867 34 H 3.020691 2.591157 4.493317 2.425174 2.778119 35 H 6.287216 2.660310 4.490245 6.026174 6.334292 36 H 3.732906 5.618053 2.995893 3.325779 4.055102 37 H 2.445764 6.606343 8.069461 5.293593 6.157236 38 H 4.432044 8.174312 9.334605 7.230852 8.160633 39 H 6.776564 9.925184 11.030098 9.501261 10.452807 40 H 7.123155 8.894541 8.797356 9.049821 9.978156 41 H 4.920528 6.859594 6.528980 6.602165 7.518879 42 H 5.269689 6.508432 2.254370 3.352143 3.524804 43 H 4.697677 6.961443 3.828021 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172873 6.618408 6.149573 0.000000 10 N 15.665456 14.235332 13.682973 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804731 15.400100 12 C 1.323194 2.200122 1.340159 7.188086 14.596299 13 C 3.609606 2.432523 1.452939 4.917912 12.382553 14 C 4.478255 2.869542 2.437420 3.778571 11.382360 15 C 4.910338 3.726492 3.280992 3.577453 10.925781 16 C 5.525769 4.200930 4.192557 3.977516 11.034871 17 C 6.098524 5.142246 5.120005 4.764463 11.225817 18 C 6.359755 5.811025 5.489279 5.029877 11.069140 19 C 5.629097 5.334687 4.735778 4.991513 11.295035 20 C 4.744830 4.252474 3.528426 4.468569 11.369688 21 C 5.769967 4.327319 3.756562 2.409138 9.955587 22 C 7.077918 5.392147 5.045395 1.301677 8.877465 23 C 9.189875 7.256629 7.183224 2.307308 7.767043 24 C 9.292851 7.566016 7.256958 1.377057 6.865348 25 C 10.617955 8.979137 8.586945 2.459720 5.389567 26 C 11.798935 10.040419 9.745751 3.737198 4.831671 27 C 13.031111 11.342161 10.983384 4.876941 3.509229 28 C 13.200967 11.689026 11.194548 5.074826 2.595166 29 C 12.165522 10.800689 10.209817 4.230160 3.509775 30 C 10.840115 9.427253 8.869324 2.846665 4.832414 31 C 14.558292 13.094838 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554297 16.146050 33 H 2.151143 3.228109 2.128609 7.335672 14.520027 34 H 5.849452 4.196180 4.458604 4.072982 11.134407 35 H 7.388207 6.890935 6.573332 5.481277 10.802784 36 H 6.017292 4.873334 4.030269 2.576588 9.736098 37 H 10.051683 8.035444 8.076279 3.350257 7.729687 38 H 11.845965 9.956110 9.789069 4.091131 5.632943 39 H 13.942449 12.180181 11.882162 5.839034 3.491988 40 H 12.478342 11.273565 10.588494 4.863001 3.493079 41 H 10.061592 8.801475 8.150133 2.481069 5.648277 42 H 3.934258 3.308037 2.069268 4.967155 12.172074 43 H 4.155994 2.792314 2.085212 5.150377 12.513608 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612585 1.517844 0.000000 15 C 4.644956 4.113911 2.695958 1.577709 0.000000 16 C 5.021617 5.027126 3.890894 2.589624 1.476314 17 C 5.725980 5.711801 4.984415 3.826513 2.448319 18 C 6.289904 5.844740 5.306063 4.376216 2.812313 19 C 5.789530 4.943432 4.520922 3.906190 2.442498 20 C 4.864307 3.896214 3.188051 2.689844 1.467196 21 C 5.469968 4.785517 2.599136 1.467057 1.586588 22 C 6.606099 6.171731 3.887826 2.619373 2.679694 23 C 8.505245 8.404513 6.089239 4.792489 4.887787 24 C 8.791395 8.375727 6.051003 4.834615 4.712701 25 C 10.188735 9.646699 7.336818 6.189786 5.937492 26 C 11.279644 10.865033 8.500522 7.333140 7.178847 27 C 12.569208 12.057786 9.711622 8.584609 8.344279 28 C 12.872220 12.166009 9.907458 8.852447 8.462411 29 C 11.937526 11.099090 8.936320 7.939750 7.447074 30 C 10.574414 9.795807 7.607521 6.570264 6.118030 31 C 14.267230 13.502447 11.269574 10.247530 9.816349 32 H 1.080243 3.137454 4.463134 4.870627 5.411466 33 H 3.151358 1.079550 2.875767 4.061976 4.424968 34 H 5.110606 5.455579 4.160108 2.758247 2.217530 35 H 7.341207 6.891645 6.352957 5.386905 3.813215 36 H 5.941799 4.880686 2.756760 2.175211 2.211893 37 H 9.280212 9.329021 7.030968 5.733314 5.866134 38 H 11.216714 10.978581 8.584612 7.387056 7.378416 39 H 13.423543 12.993914 10.616236 9.476013 9.294182 40 H 12.358480 11.378629 9.331451 8.420121 7.825687 41 H 9.895267 8.989977 6.913694 5.949708 5.388318 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175905 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446046 0.000000 19 C 2.784332 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639048 3.741737 4.075278 3.659980 2.644534 22 C 3.097976 4.146976 4.666219 4.600626 3.857442 23 C 4.748960 5.608760 6.341487 6.640824 6.123950 24 C 4.808858 5.543880 5.971886 6.149629 5.719498 25 C 6.040099 6.588638 6.824438 7.025609 6.758653 26 C 7.157950 7.707499 8.052549 8.349317 8.087568 27 C 8.343424 8.780429 8.991021 9.289920 9.131280 28 C 8.570280 8.887632 8.871273 9.091606 9.042221 29 C 7.671713 7.947128 7.781992 7.900376 7.883228 30 C 6.365312 6.746588 6.681954 6.777338 6.653759 31 C 9.925072 10.165351 10.063436 10.287636 10.313614 32 H 5.546281 6.172330 6.862277 6.520824 5.704338 33 H 5.512583 6.112404 6.000128 4.918072 3.920382 34 H 1.082050 2.112272 3.396658 3.866305 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477821 4.395638 4.394367 3.716525 2.708998 37 H 5.579956 6.385141 7.204816 7.609477 7.135625 38 H 7.262257 7.902827 8.427228 8.776968 8.434038 39 H 9.229291 9.676632 9.958026 10.307169 10.139904 40 H 8.128619 8.299116 7.947007 7.990222 8.070924 41 H 5.772370 6.112948 5.893415 5.864544 5.762532 42 H 4.309330 5.251267 5.279073 4.282278 2.975568 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539531 1.475934 0.000000 26 C 6.093791 4.721048 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133336 4.137207 3.768408 2.486330 1.400068 31 C 8.829925 7.727395 6.620122 5.705394 4.229604 32 H 6.295023 7.319067 9.048436 9.453515 10.878658 33 H 5.002704 6.455970 8.792330 8.602981 9.779283 34 H 2.953040 3.062195 4.298918 4.661941 5.985721 35 H 4.925172 5.327602 6.757452 6.302711 6.966269 36 H 1.085130 2.130343 4.480324 3.914336 4.953600 37 H 4.931787 3.482804 1.080098 2.211392 2.943399 38 H 6.288217 4.840278 2.737383 2.738096 2.162764 39 H 8.220325 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889754 4.632829 3.404753 41 H 4.485161 3.744685 4.035365 2.679222 2.147706 42 H 2.758861 4.154238 6.485830 6.219356 7.373305 43 H 3.083159 4.120397 6.095779 6.160567 7.452849 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912497 13.227521 13.597623 12.712117 11.339845 33 H 11.050660 12.175296 12.169563 11.034289 9.786162 34 H 6.959048 8.217532 8.618629 7.865075 6.539989 35 H 8.148042 8.965725 8.753379 7.673374 6.706307 36 H 6.255371 7.325715 7.328343 6.259460 4.971764 37 H 2.922496 4.252458 5.282276 5.303560 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613642 9.736377 9.784398 8.718174 7.449992 43 H 8.519372 9.748362 10.033714 9.152548 7.834460 31 32 33 34 35 31 C 0.000000 32 H 15.005004 0.000000 33 H 13.458325 4.167036 0.000000 34 H 10.004940 5.503870 6.081062 0.000000 35 H 9.855068 7.875577 6.994298 4.191256 0.000000 36 H 8.646504 6.864666 4.863673 3.962577 5.180617 37 H 6.621877 9.745296 9.770686 5.004180 7.561258 38 H 4.582916 11.781659 11.257153 6.903990 8.592470 39 H 2.675719 14.045216 13.147571 9.022976 9.920055 40 H 2.676319 13.173733 11.220498 8.446052 7.760110 41 H 4.595836 10.704760 8.914390 6.102907 5.947978 42 H 11.093329 5.195741 2.573334 4.785474 6.273278 43 H 11.398809 4.810911 3.530618 4.753722 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591570 2.279659 0.000000 39 H 8.314383 4.705797 2.453753 0.000000 40 H 6.591382 6.321149 4.956601 4.303256 0.000000 41 H 4.195545 4.776348 4.296313 4.955367 2.475281 42 H 2.491686 7.491129 8.824408 10.690397 8.998571 43 H 3.228096 6.971485 8.519747 10.598538 9.611455 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237135 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259067 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9204544667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8863051025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000012 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2524 1759. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001438 -0.000000206 -0.000000050 2 9 -0.000000322 -0.000001628 0.000000032 3 9 -0.000001112 0.000001178 -0.000000003 4 8 0.000001051 0.000000785 0.000000110 5 1 0.000001192 0.000000766 -0.000000236 6 7 -0.000000174 0.000001941 0.000000138 7 7 0.000000689 0.000001616 -0.000000261 8 7 0.000000377 0.000001798 0.000000085 9 7 0.000000144 -0.000000198 -0.000000068 10 7 -0.000000993 -0.000001988 0.000000073 11 6 0.000000796 0.000001434 -0.000000335 12 6 -0.000000150 0.000002162 -0.000000007 13 6 0.000000215 0.000001725 0.000000054 14 6 0.000000228 0.000000795 -0.000000027 15 6 -0.000000271 0.000000187 0.000000004 16 6 -0.000000022 -0.000000547 -0.000000035 17 6 -0.000000347 -0.000001020 0.000000094 18 6 -0.000001223 -0.000000711 0.000000133 19 6 -0.000001781 -0.000000183 0.000000237 20 6 -0.000000988 0.000000341 0.000000084 21 6 0.000000028 0.000000623 -0.000000032 22 6 0.000000350 0.000000155 -0.000000110 23 6 0.000001048 -0.000000733 -0.000000085 24 6 0.000000545 -0.000000612 -0.000000031 25 6 0.000000204 -0.000000956 0.000000022 26 6 0.000000623 -0.000001214 0.000000027 27 6 0.000000393 -0.000001541 -0.000000122 28 6 -0.000000457 -0.000001369 0.000000112 29 6 -0.000000861 -0.000001154 0.000000094 30 6 -0.000000539 -0.000000695 0.000000104 31 6 -0.000000567 -0.000001693 0.000000079 32 1 0.000000995 0.000001433 -0.000000130 33 1 -0.000000714 0.000002347 0.000000030 34 1 0.000000598 -0.000000586 -0.000000075 35 1 -0.000001625 -0.000001358 0.000000168 36 1 -0.000000397 0.000000886 0.000000060 37 1 0.000001629 -0.000001061 -0.000000116 38 1 0.000001229 -0.000001287 -0.000000117 39 1 0.000000700 -0.000001784 -0.000000042 40 1 -0.000001419 -0.000001018 0.000000159 41 1 -0.000000890 -0.000000537 0.000000099 42 1 -0.000000302 0.000001878 -0.000000003 43 1 0.000000684 0.000002027 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000064 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.50D-11 DEPred=-5.01D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.77939804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63011 0.36989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.491357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728642 5.240383 7.314398 2 9 0 -1.080645 8.017112 3.887043 3 9 0 3.943608 9.708289 4.068791 4 8 0 3.113791 5.632457 4.849638 5 1 0 3.281585 5.418362 3.910204 6 7 0 5.204517 7.488150 0.927155 7 7 0 4.348000 6.049866 2.433572 8 7 0 4.956672 7.084283 3.061646 9 7 0 2.067642 7.504425 8.474062 10 7 0 -0.542234 9.411723 15.372974 11 6 0 4.520752 6.341027 1.156775 12 6 0 5.456287 7.929039 2.149068 13 6 0 4.961086 7.153282 4.512940 14 6 0 3.563057 6.915940 5.054263 15 6 0 2.450672 8.030458 4.956281 16 6 0 1.092897 7.559633 4.618227 17 6 0 0.153867 8.435550 4.211389 18 6 0 0.396607 9.854064 4.352637 19 6 0 1.686375 10.264973 4.332932 20 6 0 2.694079 9.394444 4.473618 21 6 0 3.120419 7.537262 6.307376 22 6 0 2.339120 6.871199 7.369667 23 6 0 1.068069 5.464914 8.880165 24 6 0 1.346610 6.719937 9.346403 25 6 0 0.942619 7.281766 10.650060 26 6 0 0.409644 6.470472 11.659754 27 6 0 0.024021 7.013114 12.874833 28 6 0 0.173769 8.386760 13.098842 29 6 0 0.711762 9.207171 12.101250 30 6 0 1.091774 8.653225 10.888899 31 6 0 -0.222112 8.953568 14.356545 32 1 0 4.140542 5.702655 0.372654 33 1 0 5.982694 8.833407 2.414481 34 1 0 0.856268 6.508231 4.715142 35 1 0 -0.442581 10.492134 4.624886 36 1 0 3.766608 8.309350 6.712131 37 1 0 0.510242 4.672838 9.357718 38 1 0 0.302002 5.402381 11.507424 39 1 0 -0.386343 6.377720 13.651205 40 1 0 0.828400 10.270507 12.276934 41 1 0 1.508765 9.282371 10.111823 42 1 0 5.361594 8.118913 4.807340 43 1 0 5.603854 6.362639 4.907858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229636 0.000000 3 F 5.949977 5.304360 0.000000 4 O 2.854366 4.920007 4.232107 0.000000 5 H 3.745910 5.077706 4.343605 0.978022 0.000000 6 N 7.611244 6.967353 4.048306 4.816700 4.108561 7 N 5.598104 5.954228 4.027597 2.744973 1.927818 8 N 5.648543 6.164467 2.987649 2.949733 2.510231 9 N 2.566247 5.587066 5.270928 4.211311 5.162762 10 N 9.354015 11.582808 12.165331 11.763927 12.726493 11 C 6.850082 6.452850 4.489030 4.014828 3.157249 12 C 6.914105 6.764599 3.023122 4.249077 3.759579 13 C 4.685728 6.135183 2.785784 2.416356 2.488768 14 C 3.358687 4.913141 2.985497 1.375151 1.905476 15 C 3.723784 3.689668 2.414873 2.490283 2.933895 16 C 3.612815 2.338419 3.611808 2.802066 3.142721 17 C 4.724158 1.343247 4.000291 4.126239 4.356232 18 C 5.642020 2.402799 3.561324 5.045004 5.309830 19 C 5.842725 3.592785 2.339822 4.874906 5.119867 20 C 5.124287 4.060746 1.350447 3.803958 4.058550 21 C 2.868238 4.872085 3.225254 2.398609 3.203458 22 C 1.742210 5.013640 4.638884 2.912928 3.868703 23 C 1.714175 6.005161 7.030240 4.523074 5.440802 24 C 2.542454 6.113824 6.597563 4.952418 5.915275 25 C 3.988949 7.097376 7.629355 6.409298 7.373513 26 C 4.704784 8.064001 8.977476 7.375118 8.331297 27 C 6.080028 9.110909 10.008671 8.709572 9.670549 28 C 6.765878 9.304162 9.874206 9.180375 10.144011 29 C 6.299476 8.491299 8.672736 8.434110 9.383618 30 C 4.982986 7.358671 7.467261 7.048849 7.997612 31 C 8.196646 10.546303 11.124779 10.608455 11.571500 32 H 7.363340 6.705851 5.453927 4.593749 3.651424 33 H 7.417275 7.261235 2.767676 4.940311 4.603880 34 H 3.020696 2.591159 4.493307 2.425176 2.778111 35 H 6.287175 2.660314 4.490246 6.026173 6.334299 36 H 3.732906 5.618042 2.995931 3.325779 4.055102 37 H 2.445764 6.606314 8.069481 5.293593 6.157236 38 H 4.432043 8.174273 9.334634 7.230851 8.160632 39 H 6.776564 9.925147 11.030133 9.501260 10.452806 40 H 7.123155 8.894522 8.797399 9.049821 9.978156 41 H 4.920528 6.859579 6.529020 6.602165 7.518879 42 H 5.269688 6.508438 2.254387 3.352144 3.524807 43 H 4.697676 6.961456 3.828032 2.595567 2.698130 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172885 6.618406 6.149574 0.000000 10 N 15.665470 14.235329 13.682972 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804738 15.400108 12 C 1.323194 2.200122 1.340159 7.188098 14.596311 13 C 3.609605 2.432525 1.452940 4.917907 12.382545 14 C 4.478263 2.869538 2.437422 3.778571 11.382360 15 C 4.910358 3.726481 3.280994 3.577458 10.925790 16 C 5.525807 4.200930 4.192572 3.977516 11.034875 17 C 6.098592 5.142264 5.120036 4.764441 11.225793 18 C 6.359832 5.811044 5.489311 5.029841 11.069097 19 C 5.629155 5.334693 4.735800 4.991487 11.295010 20 C 4.744855 4.252464 3.528432 4.468573 11.369696 21 C 5.769979 4.327315 3.756564 2.409138 9.955586 22 C 7.077930 5.392145 5.045397 1.301677 8.877465 23 C 9.189888 7.256630 7.183227 2.307308 7.767042 24 C 9.292865 7.566014 7.256959 1.377057 6.865348 25 C 10.617968 8.979135 8.586946 2.459720 5.389566 26 C 11.798947 10.040418 9.745752 3.737198 4.831670 27 C 13.031124 11.342159 10.983385 4.876941 3.509228 28 C 13.200980 11.689023 11.194548 5.074826 2.595166 29 C 12.165536 10.800685 10.209816 4.230159 3.509776 30 C 10.840129 9.427250 8.869324 2.846665 4.832414 31 C 14.558305 13.094835 12.565379 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146058 33 H 2.151142 3.228110 2.128609 7.335689 14.520044 34 H 5.849475 4.196171 4.458610 4.072997 11.134426 35 H 7.388292 6.890956 6.573363 5.481220 10.802713 36 H 6.017300 4.873331 4.030270 2.576585 9.736095 37 H 10.051696 8.035446 8.076282 3.350258 7.729686 38 H 11.845977 9.956110 9.789071 4.091132 5.632942 39 H 13.942461 12.180180 11.882163 5.839034 3.491986 40 H 12.478357 11.273561 10.588493 4.863000 3.493080 41 H 10.061607 8.801471 8.150132 2.481068 5.648277 42 H 3.934256 3.308037 2.069267 4.967148 12.172065 43 H 4.155989 2.792327 2.085213 5.150367 12.513591 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054396 3.612596 1.517844 0.000000 15 C 4.644960 4.113934 2.695954 1.577705 0.000000 16 C 5.021637 5.027165 3.890899 2.589625 1.476316 17 C 5.726026 5.711863 4.984426 3.826516 2.448321 18 C 6.289954 5.844809 5.306071 4.376214 2.812313 19 C 5.789561 4.943489 4.520924 3.906184 2.442492 20 C 4.864312 3.896247 3.188052 2.689843 1.467197 21 C 5.469973 4.785530 2.599134 1.467058 1.586588 22 C 6.606106 6.171743 3.887823 2.619374 2.679694 23 C 8.505254 8.404525 6.089238 4.792490 4.887788 24 C 8.791402 8.375739 6.050999 4.834616 4.712705 25 C 10.188743 9.646710 7.336813 6.189787 5.937498 26 C 11.279651 10.865044 8.500518 7.333141 7.178851 27 C 12.569215 12.057797 9.711617 8.584609 8.344285 28 C 12.872228 12.166020 9.907451 8.852447 8.462419 29 C 11.937534 11.099102 8.936311 7.939750 7.447083 30 C 10.574422 9.795819 7.607513 6.570264 6.118039 31 C 14.267237 13.502458 11.269566 10.247530 9.816357 32 H 1.080243 3.137455 4.463137 4.870628 5.411466 33 H 3.151358 1.079550 2.875766 4.061991 4.425003 34 H 5.110614 5.455604 4.160109 2.758248 2.217532 35 H 7.341264 6.891718 6.352959 5.386897 3.813212 36 H 5.941802 4.880696 2.756757 2.175212 2.211895 37 H 9.280222 9.329032 7.030967 5.733315 5.866134 38 H 11.216721 10.978592 8.584609 7.387057 7.378418 39 H 13.423551 12.993924 10.616232 9.476014 9.294187 40 H 12.358488 11.378641 9.331441 8.420121 7.825698 41 H 9.895275 8.989989 6.913684 5.949708 5.388329 42 H 4.146628 2.666726 1.086057 2.177809 2.916072 43 H 3.904383 3.175895 1.092807 2.119535 3.567425 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446048 0.000000 19 C 2.784326 2.389590 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639047 3.741725 4.075257 3.659961 2.644534 22 C 3.097973 4.146956 4.666188 4.600602 3.857442 23 C 4.748955 5.608735 6.341451 6.640798 6.123950 24 C 4.808857 5.543855 5.971846 6.149602 5.719501 25 C 6.040100 6.588614 6.824396 7.025582 6.758658 26 C 7.157948 7.707470 8.052504 8.349288 8.087571 27 C 8.343423 8.780401 8.990975 9.289891 9.131284 28 C 8.570284 8.887608 8.871231 9.091580 9.042227 29 C 7.671719 7.947109 7.781953 7.900353 7.883237 30 C 6.365318 6.746569 6.681915 6.777314 6.653767 31 C 9.925076 10.165327 10.063393 10.287610 10.313621 32 H 5.546296 6.172372 6.862325 6.520850 5.704338 33 H 5.512632 6.112478 6.000212 4.918149 3.920433 34 H 1.082050 2.112272 3.396659 3.866300 3.430176 35 H 3.310181 2.180887 1.088803 2.160855 3.326626 36 H 3.477821 4.395626 4.394343 3.716506 2.709001 37 H 5.579950 6.385116 7.204779 7.609450 7.135625 38 H 7.262251 7.902796 8.427182 8.776937 8.434040 39 H 9.229288 9.676601 9.957979 10.307139 10.139908 40 H 8.128628 8.299101 7.946971 7.990201 8.070935 41 H 5.772380 6.112935 5.893382 5.864523 5.762542 42 H 4.309331 5.251270 5.279072 4.282274 2.975565 43 H 4.676047 5.872340 6.293944 5.559261 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423801 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588838 2.539531 1.475934 0.000000 26 C 6.093791 4.721049 3.028331 2.508333 1.400622 27 C 7.279691 5.973832 4.409573 3.779552 2.421902 28 C 7.451738 6.309446 5.209049 4.270205 2.794401 29 C 6.493012 5.522041 4.950437 3.765441 2.422072 30 C 5.133335 4.137207 3.768408 2.486330 1.400069 31 C 8.829924 7.727394 6.620122 5.705394 4.229604 32 H 6.295026 7.319072 9.048445 9.453523 10.878666 33 H 5.002723 6.455986 8.792346 8.602997 9.779300 34 H 2.953047 3.062204 4.298928 4.661955 5.985738 35 H 4.925140 5.327556 6.757396 6.302650 6.966202 36 H 1.085130 2.130342 4.480324 3.914334 4.953597 37 H 4.931788 3.482805 1.080099 2.211392 2.943399 38 H 6.288218 4.840279 2.737382 2.738096 2.162764 39 H 8.220325 6.865085 5.070636 4.653124 3.404455 40 H 6.954107 6.157827 5.889754 4.632829 3.404753 41 H 4.485159 3.744684 4.035365 2.679222 2.147707 42 H 2.758857 4.154234 6.485828 6.219350 7.373298 43 H 3.083154 4.120391 6.095775 6.160557 7.452837 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912505 13.227529 13.597631 12.712125 11.339853 33 H 11.050675 12.175311 12.169579 11.034306 9.786180 34 H 6.959061 8.217547 8.618648 7.865096 6.540010 35 H 8.147970 8.965652 8.753308 7.673308 6.706243 36 H 6.255370 7.325713 7.328340 6.259454 4.971758 37 H 2.922495 4.252458 5.282276 5.303560 4.304204 38 H 1.084256 2.131089 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613637 9.736370 9.784389 8.718163 7.449980 43 H 8.519362 9.748350 10.033698 9.152530 7.834443 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.458341 4.167037 0.000000 34 H 10.004960 5.503873 6.081096 0.000000 35 H 9.854997 7.875634 6.994385 4.191258 0.000000 36 H 8.646500 6.864667 4.863688 3.962584 5.180580 37 H 6.621877 9.745306 9.770701 5.004189 7.561201 38 H 4.582916 11.781666 11.257167 6.903999 8.592399 39 H 2.675719 14.045224 13.147585 9.022989 9.919980 40 H 2.676319 13.173741 11.220516 8.446076 7.760048 41 H 4.595836 10.704767 8.914409 6.102931 5.947920 42 H 11.093319 5.195740 2.573333 4.785474 6.273271 43 H 11.398792 4.810919 3.530601 4.753725 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591570 2.279656 0.000000 39 H 8.314382 4.705796 2.453753 0.000000 40 H 6.591376 6.321150 4.956601 4.303256 0.000000 41 H 4.195537 4.776350 4.296313 4.955367 2.475281 42 H 2.491681 7.491127 8.824406 10.690392 8.998557 43 H 3.228088 6.971482 8.519741 10.598528 9.611434 41 42 43 41 H 0.000000 42 H 6.658488 0.000000 43 H 7.237115 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259064 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9200804444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8859310901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000002 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2356 1833. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001112 -0.000000358 -0.000000214 2 9 -0.000000222 -0.000001696 0.000000051 3 9 -0.000001456 0.000001100 0.000000399 4 8 0.000001084 0.000000390 -0.000000422 5 1 0.000001155 0.000000794 0.000000037 6 7 0.000000197 0.000002244 -0.000000562 7 7 0.000001259 0.000001444 0.000000200 8 7 0.000000121 0.000001541 -0.000000358 9 7 -0.000000070 -0.000000056 0.000000124 10 7 -0.000000831 -0.000001927 0.000000125 11 6 0.000000386 0.000001671 0.000000369 12 6 -0.000000555 0.000001955 0.000000373 13 6 0.000000371 0.000001669 -0.000000346 14 6 0.000000591 0.000001008 -0.000000030 15 6 -0.000000396 0.000000518 -0.000000116 16 6 0.000000089 -0.000000410 0.000000182 17 6 -0.000000676 -0.000000963 0.000000024 18 6 -0.000001487 -0.000001187 0.000000062 19 6 -0.000000899 0.000000087 -0.000000005 20 6 -0.000000987 0.000000371 0.000000039 21 6 0.000000006 0.000000470 0.000000159 22 6 0.000000510 -0.000000037 0.000000037 23 6 0.000001401 -0.000000655 -0.000000130 24 6 0.000000476 -0.000000542 -0.000000039 25 6 0.000000201 -0.000000772 -0.000000041 26 6 0.000000722 -0.000001235 -0.000000182 27 6 0.000000323 -0.000001603 0.000000086 28 6 -0.000000277 -0.000001545 -0.000000071 29 6 -0.000000792 -0.000000907 0.000000020 30 6 -0.000000561 -0.000001002 -0.000000020 31 6 -0.000000998 -0.000001645 0.000000339 32 1 0.000001010 0.000001460 -0.000000151 33 1 -0.000000788 0.000002433 0.000000005 34 1 0.000000564 -0.000000627 0.000000018 35 1 -0.000001715 -0.000001243 0.000000106 36 1 -0.000000428 0.000000940 -0.000000044 37 1 0.000001686 -0.000001034 -0.000000181 38 1 0.000001269 -0.000001249 -0.000000070 39 1 0.000000745 -0.000001765 -0.000000031 40 1 -0.000001469 -0.000001023 0.000000161 41 1 -0.000000942 -0.000000530 0.000000113 42 1 -0.000000347 0.000001878 0.000000027 43 1 0.000000618 0.000002037 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000779 RMS 0.000000133 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -4.09D-12 DEPred=-1.49D-11 R= 2.74D-01 Trust test= 2.74D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.48483028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30128 0.69872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00001 0.00000 0.00001 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 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0.00000 -0.00160 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.618501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728620 5.240394 7.314394 2 9 0 -1.080627 8.017073 3.886966 3 9 0 3.943615 9.708302 4.068842 4 8 0 3.113800 5.632460 4.849649 5 1 0 3.281605 5.418359 3.910219 6 7 0 5.204484 7.488169 0.927164 7 7 0 4.348025 6.049857 2.433588 8 7 0 4.956672 7.084292 3.061658 9 7 0 2.067638 7.504427 8.474068 10 7 0 -0.542192 9.411714 15.373000 11 6 0 4.520755 6.341025 1.156790 12 6 0 5.456251 7.929065 2.149076 13 6 0 4.961088 7.153292 4.512951 14 6 0 3.563059 6.915946 5.054274 15 6 0 2.450665 8.030459 4.956280 16 6 0 1.092901 7.559622 4.618208 17 6 0 0.153876 8.435526 4.211333 18 6 0 0.396602 9.854042 4.352561 19 6 0 1.686367 10.264967 4.332888 20 6 0 2.694072 9.394444 4.473617 21 6 0 3.120408 7.537269 6.307380 22 6 0 2.339110 6.871204 7.369670 23 6 0 1.068052 5.464922 8.880163 24 6 0 1.346602 6.719941 9.346407 25 6 0 0.942620 7.281766 10.650068 26 6 0 0.409608 6.470478 11.659748 27 6 0 0.023994 7.013117 12.874830 28 6 0 0.173788 8.386755 13.098859 29 6 0 0.711819 9.207160 12.101282 30 6 0 1.091821 8.653217 10.888927 31 6 0 -0.222082 8.953560 14.356567 32 1 0 4.140558 5.702642 0.372672 33 1 0 5.982630 8.833450 2.414485 34 1 0 0.856275 6.508220 4.715137 35 1 0 -0.442601 10.492110 4.624772 36 1 0 3.766589 8.309364 6.712134 37 1 0 0.510223 4.672846 9.357714 38 1 0 0.301926 5.402393 11.507402 39 1 0 -0.386399 6.377727 13.651191 40 1 0 0.828493 10.270490 12.276982 41 1 0 1.508839 9.282359 10.111863 42 1 0 5.361594 8.118923 4.807352 43 1 0 5.603857 6.362650 4.907869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229635 0.000000 3 F 5.949959 5.304370 0.000000 4 O 2.854367 4.919995 4.232108 0.000000 5 H 3.745910 5.077688 4.343619 0.978021 0.000000 6 N 7.611231 6.967266 4.048323 4.816690 4.108552 7 N 5.598105 5.954201 4.027632 2.744973 1.927817 8 N 5.648544 6.164429 2.987663 2.949729 2.510227 9 N 2.566247 5.587118 5.270898 4.211310 5.162763 10 N 9.354017 11.582915 12.165296 11.763927 12.726495 11 C 6.850073 6.452788 4.489063 4.014822 3.157242 12 C 6.914094 6.764523 3.023119 4.249066 3.759569 13 C 4.685735 6.135169 2.785778 2.416354 2.488763 14 C 3.358688 4.913136 2.985490 1.375151 1.905477 15 C 3.723778 3.689666 2.414871 2.490285 2.933901 16 C 3.612807 2.338418 3.611814 2.802062 3.142718 17 C 4.724159 1.343247 4.000298 4.126231 4.356220 18 C 5.642027 2.402798 3.561325 5.044999 5.309820 19 C 5.842731 3.592789 2.339821 4.874908 5.119867 20 C 5.124280 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225230 2.398608 3.203458 22 C 1.742210 5.013666 4.638860 2.912927 3.868703 23 C 1.714175 6.005191 7.030217 4.523074 5.440802 24 C 2.542454 6.113877 6.597535 4.952417 5.915276 25 C 3.988950 7.097447 7.629324 6.409298 7.373514 26 C 4.704784 8.064049 8.977447 7.375119 8.331297 27 C 6.080029 9.110972 10.008640 8.709573 9.670550 28 C 6.765879 9.304257 9.874173 9.180375 10.144013 29 C 6.299478 8.491417 8.672701 8.434109 9.383621 30 C 4.982987 7.358782 7.467228 7.048848 7.997614 31 C 8.196648 10.546405 11.124745 10.608454 11.571502 32 H 7.363330 6.705790 5.453968 4.593743 3.651418 33 H 7.417261 7.261148 2.767643 4.940298 4.603868 34 H 3.020680 2.591157 4.493316 2.425173 2.778113 35 H 6.287193 2.660310 4.490245 6.026173 6.334291 36 H 3.732910 5.618053 2.995891 3.325779 4.055102 37 H 2.445763 6.606341 8.069459 5.293593 6.157236 38 H 4.432044 8.174292 9.334609 7.230853 8.160633 39 H 6.776564 9.925195 11.030102 9.501261 10.452807 40 H 7.123157 8.894661 8.797363 9.049819 9.978158 41 H 4.920530 6.859710 6.528986 6.602163 7.518882 42 H 5.269696 6.508433 2.254371 3.352143 3.524805 43 H 4.697690 6.961442 3.828022 2.595564 2.698119 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172872 6.618409 6.149570 0.000000 10 N 15.665455 14.235332 13.682966 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400104 12 C 1.323194 2.200122 1.340159 7.188083 14.596292 13 C 3.609606 2.432523 1.452939 4.917906 12.382537 14 C 4.478253 2.869542 2.437420 3.778570 11.382358 15 C 4.910333 3.726491 3.280990 3.577465 10.925801 16 C 5.525760 4.200927 4.192554 3.977539 11.034914 17 C 6.098516 5.142245 5.120003 4.764488 11.225876 18 C 6.359751 5.811026 5.489279 5.029897 11.069194 19 C 5.629094 5.334690 4.735779 4.991525 11.295070 20 C 4.744826 4.252475 3.528425 4.468579 11.369708 21 C 5.769966 4.327320 3.756562 2.409137 9.955585 22 C 7.077917 5.392148 5.045395 1.301677 8.877465 23 C 9.189875 7.256631 7.183225 2.307307 7.767045 24 C 9.292851 7.566017 7.256957 1.377057 6.865349 25 C 10.617954 8.979138 8.586943 2.459720 5.389567 26 C 11.798936 10.040422 9.745753 3.737201 4.831670 27 C 13.031112 11.342162 10.983384 4.876943 3.509229 28 C 13.200966 11.689027 11.194543 5.074826 2.595166 29 C 12.165521 10.800688 10.209807 4.230157 3.509775 30 C 10.840113 9.427253 8.869315 2.846661 4.832414 31 C 14.558291 13.094838 12.565374 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146059 33 H 2.151142 3.228109 2.128609 7.335667 14.520014 34 H 5.849441 4.196174 4.458598 4.073008 11.134453 35 H 7.388202 6.890936 6.573332 5.481298 10.802851 36 H 6.017290 4.873335 4.030270 2.576581 9.736086 37 H 10.051682 8.035446 8.076280 3.350257 7.729691 38 H 11.845968 9.956114 9.789077 4.091137 5.632943 39 H 13.942450 12.180183 11.882165 5.839037 3.491988 40 H 12.478340 11.273564 10.588480 4.862996 3.493079 41 H 10.061590 8.801474 8.150119 2.481062 5.648277 42 H 3.934259 3.308037 2.069268 4.967148 12.172055 43 H 4.155996 2.792314 2.085212 5.150367 12.513580 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517844 0.000000 15 C 4.644952 4.113906 2.695957 1.577708 0.000000 16 C 5.021611 5.027119 3.890894 2.589624 1.476314 17 C 5.725976 5.711794 4.984415 3.826513 2.448319 18 C 6.289903 5.844735 5.306063 4.376215 2.812313 19 C 5.789531 4.943429 4.520922 3.906189 2.442497 20 C 4.864306 3.896210 3.188051 2.689843 1.467196 21 C 5.469967 4.785515 2.599137 1.467057 1.586589 22 C 6.606099 6.171730 3.887826 2.619373 2.679696 23 C 8.505246 8.404512 6.089242 4.792490 4.887787 24 C 8.791396 8.375725 6.051000 4.834615 4.712710 25 C 10.188738 9.646695 7.336811 6.189785 5.937505 26 C 11.279646 10.865034 8.500524 7.333143 7.178854 27 C 12.569210 12.057785 9.711620 8.584610 8.344289 28 C 12.872224 12.166003 9.907446 8.852445 8.462429 29 C 11.937531 11.099080 8.936299 7.939746 7.447098 30 C 10.574418 9.795797 7.607501 6.570260 6.118055 31 C 14.267233 13.502440 11.269560 10.247528 9.816368 32 H 1.080243 3.137454 4.463134 4.870627 5.411463 33 H 3.151358 1.079550 2.875768 4.061974 4.424962 34 H 5.110597 5.455570 4.160106 2.758248 2.217530 35 H 7.341206 6.891641 6.352957 5.386904 3.813215 36 H 5.941799 4.880685 2.756762 2.175211 2.211893 37 H 9.280213 9.329020 7.030970 5.733315 5.866132 38 H 11.216716 10.978588 8.584624 7.387062 7.378415 39 H 13.423545 12.993916 10.616239 9.476016 9.294188 40 H 12.358485 11.378615 9.331422 8.420114 7.825717 41 H 9.895272 8.989963 6.913665 5.949701 5.388351 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904378 3.175906 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784332 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346114 1.339061 0.000000 21 C 2.639050 3.741737 4.075276 3.659977 2.644532 22 C 3.097983 4.146980 4.666219 4.600625 3.857442 23 C 4.748963 5.608760 6.341482 6.640818 6.123948 24 C 4.808876 5.543899 5.971900 6.149637 5.719504 25 C 6.040126 6.588672 6.824466 7.025626 6.758665 26 C 7.157961 7.707509 8.052555 8.349320 8.087573 27 C 8.343443 8.780450 8.991038 9.289930 9.131288 28 C 8.570318 8.887683 8.871319 9.091635 9.042238 29 C 7.671767 7.947202 7.782062 7.900421 7.883254 30 C 6.365365 6.746658 6.682020 6.777380 6.653784 31 C 9.925113 10.165406 10.063487 10.287668 10.313633 32 H 5.546275 6.172326 6.862277 6.520826 5.704338 33 H 5.512575 6.112396 6.000121 4.918067 3.920377 34 H 1.082050 2.112272 3.396658 3.866305 3.430177 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477822 4.395637 4.394363 3.716520 2.708995 37 H 5.579955 6.385138 7.204808 7.609469 7.135621 38 H 7.262249 7.902812 8.427211 8.776956 8.434036 39 H 9.229300 9.676640 9.958030 10.307171 10.139909 40 H 8.128685 8.299210 7.947100 7.990282 8.070957 41 H 5.772441 6.113044 5.893509 5.864605 5.762565 42 H 4.309331 5.251267 5.279074 4.282279 2.975569 43 H 4.676042 5.872331 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133331 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295023 7.319067 9.048437 9.453518 10.878663 33 H 5.002702 6.455967 8.792329 8.602977 9.779277 34 H 2.953045 3.062206 4.298926 4.661964 5.985753 35 H 4.925169 5.327602 6.757444 6.302726 6.966301 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288224 4.840284 2.737379 2.738098 2.162765 39 H 8.220328 6.865087 5.070635 4.653124 3.404455 40 H 6.954101 6.157825 5.889758 4.632829 3.404753 41 H 4.485152 3.744681 4.035369 2.679222 2.147707 42 H 2.758862 4.154237 6.485832 6.219351 7.373296 43 H 3.083160 4.120397 6.095783 6.160560 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912499 13.227525 13.597631 12.712128 11.339855 33 H 11.050660 12.175294 12.169553 11.034272 9.786147 34 H 6.959063 8.217555 8.618671 7.865131 6.540044 35 H 8.148047 8.965744 8.753434 7.673460 6.706386 36 H 6.255374 7.325715 7.328333 6.259439 4.971742 37 H 2.922493 4.252458 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736374 9.784383 8.718147 7.449966 43 H 8.519373 9.748357 10.033692 9.152512 7.834426 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458313 4.167036 0.000000 34 H 10.004985 5.503859 6.081053 0.000000 35 H 9.855131 7.875576 6.994291 4.191256 0.000000 36 H 8.646492 6.864666 4.863671 3.962581 5.180612 37 H 6.621881 9.745296 9.770685 5.004185 7.561247 38 H 4.582915 11.781658 11.257161 6.903986 8.592447 39 H 2.675719 14.045218 13.147572 9.022989 9.920058 40 H 2.676319 13.173746 11.220474 8.446120 7.760226 41 H 4.595836 10.704773 8.914368 6.102978 5.948090 42 H 11.093311 5.195742 2.573334 4.785474 6.273279 43 H 11.398784 4.810911 3.530621 4.753721 7.327499 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279646 0.000000 39 H 8.314387 4.705793 2.453752 0.000000 40 H 6.591354 6.321158 4.956601 4.303257 0.000000 41 H 4.195511 4.776357 4.296313 4.955367 2.475280 42 H 2.491687 7.491131 8.824423 10.690401 8.998534 43 H 3.228099 6.971490 8.519765 10.598541 9.611407 41 42 43 41 H 0.000000 42 H 6.658464 0.000000 43 H 7.237087 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259058 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198635619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857142108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000004 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2231 211. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001390 -0.000000251 -0.000000100 2 9 -0.000000264 -0.000001655 0.000000027 3 9 -0.000001106 0.000001153 -0.000000006 4 8 0.000001156 0.000000804 0.000000030 5 1 0.000001209 0.000000801 -0.000000178 6 7 -0.000000095 0.000001996 0.000000187 7 7 0.000000713 0.000001437 -0.000000230 8 7 0.000000229 0.000001879 -0.000000026 9 7 0.000000071 -0.000000184 -0.000000037 10 7 -0.000000983 -0.000001988 0.000000037 11 6 0.000000702 0.000001501 -0.000000194 12 6 -0.000000023 0.000002119 -0.000000086 13 6 0.000000113 0.000001714 0.000000092 14 6 0.000000114 0.000000607 -0.000000073 15 6 -0.000000016 0.000000345 0.000000124 16 6 -0.000000117 -0.000000505 -0.000000046 17 6 -0.000000457 -0.000000986 0.000000100 18 6 -0.000001076 -0.000000659 0.000000152 19 6 -0.000001834 -0.000000347 0.000000179 20 6 -0.000001135 0.000000511 0.000000115 21 6 0.000000095 0.000000591 -0.000000168 22 6 0.000000356 0.000000119 -0.000000053 23 6 0.000001176 -0.000000698 -0.000000097 24 6 0.000000493 -0.000000588 -0.000000022 25 6 0.000000199 -0.000000893 0.000000011 26 6 0.000000678 -0.000001193 -0.000000049 27 6 0.000000383 -0.000001513 -0.000000048 28 6 -0.000000419 -0.000001474 -0.000000003 29 6 -0.000000850 -0.000001104 0.000000040 30 6 -0.000000578 -0.000000801 0.000000075 31 6 -0.000000642 -0.000001641 0.000000273 32 1 0.000000989 0.000001442 -0.000000118 33 1 -0.000000709 0.000002350 0.000000037 34 1 0.000000584 -0.000000641 -0.000000066 35 1 -0.000001614 -0.000001372 0.000000190 36 1 -0.000000389 0.000000877 0.000000065 37 1 0.000001619 -0.000001056 -0.000000116 38 1 0.000001287 -0.000001306 -0.000000101 39 1 0.000000743 -0.000001778 -0.000000017 40 1 -0.000001478 -0.000001005 0.000000156 41 1 -0.000000928 -0.000000532 0.000000081 42 1 -0.000000303 0.000001913 -0.000000016 43 1 0.000000717 0.000002016 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000054 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities 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= -1.85D-10 DEPred=-7.62D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.56372291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78506 0.21494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 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0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 -0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 -0.00000 -0.00000 -0.00000 1.94931 A9 2.00027 -0.00000 -0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A13 2.21298 0.00000 0.00000 0.00000 0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 -0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 -0.00000 0.00000 -0.00000 -0.00000 1.90540 A18 1.96277 0.00000 -0.00000 0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 -0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 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0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.009814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728646 5.240380 7.314403 2 9 0 -1.080627 8.017116 3.887013 3 9 0 3.943632 9.708293 4.068836 4 8 0 3.113788 5.632457 4.849639 5 1 0 3.281586 5.418361 3.910207 6 7 0 5.204480 7.488162 0.927154 7 7 0 4.348002 6.049857 2.433574 8 7 0 4.956665 7.084281 3.061646 9 7 0 2.067644 7.504423 8.474066 10 7 0 -0.542238 9.411723 15.372975 11 6 0 4.520734 6.341028 1.156777 12 6 0 5.456257 7.929049 2.149067 13 6 0 4.961088 7.153275 4.512940 14 6 0 3.563060 6.915937 5.054269 15 6 0 2.450677 8.030463 4.956290 16 6 0 1.092904 7.559640 4.618230 17 6 0 0.153883 8.435555 4.211370 18 6 0 0.396624 9.854068 4.352603 19 6 0 1.686394 10.264979 4.332916 20 6 0 2.694092 9.394447 4.473629 21 6 0 3.120425 7.537258 6.307382 22 6 0 2.339124 6.871196 7.369672 23 6 0 1.068072 5.464912 8.880169 24 6 0 1.346612 6.719935 9.346407 25 6 0 0.942619 7.281764 10.650063 26 6 0 0.409655 6.470468 11.659761 27 6 0 0.024030 7.013111 12.874839 28 6 0 0.173765 8.386759 13.098843 29 6 0 0.711748 9.207172 12.101247 30 6 0 1.091762 8.653225 10.888898 31 6 0 -0.222117 8.953567 14.356546 32 1 0 4.140525 5.702653 0.372657 33 1 0 5.982651 8.833425 2.414478 34 1 0 0.856270 6.508240 4.715156 35 1 0 -0.442568 10.492144 4.624828 36 1 0 3.766618 8.309343 6.712137 37 1 0 0.510244 4.672836 9.357722 38 1 0 0.302023 5.402376 11.507434 39 1 0 -0.386326 6.377714 13.651215 40 1 0 0.828377 10.270509 12.276928 41 1 0 1.508745 9.282373 10.111818 42 1 0 5.361603 8.118901 4.807343 43 1 0 5.603853 6.362626 4.907851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229653 0.000000 3 F 5.949967 5.304368 0.000000 4 O 2.854366 4.919997 4.232107 0.000000 5 H 3.745911 5.077693 4.343615 0.978021 0.000000 6 N 7.611235 6.967290 4.048319 4.816692 4.108553 7 N 5.598104 5.954209 4.027623 2.744973 1.927816 8 N 5.648541 6.164439 2.987659 2.949730 2.510226 9 N 2.566248 5.587085 5.270904 4.211311 5.162763 10 N 9.354016 11.582837 12.165301 11.763928 12.726493 11 C 6.850076 6.452807 4.489055 4.014823 3.157243 12 C 6.914096 6.764545 3.023120 4.249069 3.759570 13 C 4.685727 6.135172 2.785779 2.416354 2.488763 14 C 3.358686 4.913136 2.985492 1.375151 1.905476 15 C 3.723786 3.689667 2.414871 2.490286 2.933902 16 C 3.612822 2.338419 3.611813 2.802063 3.142722 17 C 4.724176 1.343247 4.000297 4.126232 4.356224 18 C 5.642043 2.402799 3.561325 5.045000 5.309823 19 C 5.842743 3.592788 2.339821 4.874907 5.119867 20 C 5.124290 4.060747 1.350447 3.803958 4.058553 21 C 2.868237 4.872092 3.225236 2.398609 3.203458 22 C 1.742210 5.013656 4.638867 2.912928 3.868704 23 C 1.714175 6.005186 7.030224 4.523074 5.440803 24 C 2.542454 6.113848 6.597541 4.952418 5.915276 25 C 3.988949 7.097401 7.629330 6.409298 7.373513 26 C 4.704784 8.064035 8.977452 7.375118 8.331297 27 C 6.080028 9.110944 10.008645 8.709572 9.670550 28 C 6.765878 9.304190 9.874177 9.180375 10.144012 29 C 6.299476 8.491318 8.672706 8.434110 9.383619 30 C 4.982985 7.358688 7.467233 7.048849 7.997612 31 C 8.196647 10.546331 11.124750 10.608455 11.571501 32 H 7.363335 6.705809 5.453958 4.593744 3.651419 33 H 7.417263 7.261172 2.767651 4.940301 4.603870 34 H 3.020694 2.591158 4.493314 2.425174 2.778118 35 H 6.287210 2.660311 4.490245 6.026174 6.334294 36 H 3.732906 5.618051 2.995903 3.325779 4.055101 37 H 2.445764 6.606340 8.069466 5.293593 6.157236 38 H 4.432044 8.174314 9.334612 7.230851 8.160632 39 H 6.776564 9.925186 11.030107 9.501260 10.452807 40 H 7.123155 8.894535 8.797368 9.049821 9.978157 41 H 4.920528 6.859586 6.528990 6.602165 7.518879 42 H 5.269688 6.508433 2.254374 3.352143 3.524804 43 H 4.697676 6.961445 3.828024 2.595565 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618409 6.149573 0.000000 10 N 15.665459 14.235333 13.682973 7.618677 0.000000 11 C 1.355047 1.320920 2.090691 7.804733 15.400103 12 C 1.323194 2.200122 1.340159 7.188088 14.596301 13 C 3.609605 2.432523 1.452940 4.917910 12.382550 14 C 4.478256 2.869542 2.437421 3.778571 11.382360 15 C 4.910342 3.726492 3.280993 3.577454 10.925784 16 C 5.525777 4.200932 4.192561 3.977516 11.034874 17 C 6.098538 5.142252 5.120012 4.764459 11.225815 18 C 6.359771 5.811031 5.489286 5.029870 11.069134 19 C 5.629108 5.334690 4.735783 4.991507 11.295032 20 C 4.744835 4.252473 3.528427 4.468570 11.369691 21 C 5.769969 4.327319 3.756563 2.409138 9.955587 22 C 7.077920 5.392148 5.045395 1.301677 8.877465 23 C 9.189878 7.256630 7.183224 2.307308 7.767043 24 C 9.292854 7.566016 7.256958 1.377057 6.865348 25 C 10.617957 8.979138 8.586945 2.459720 5.389567 26 C 11.798937 10.040419 9.745750 3.737197 4.831670 27 C 13.031113 11.342161 10.983383 4.876941 3.509229 28 C 13.200969 11.689026 11.194548 5.074826 2.595166 29 C 12.165525 10.800689 10.209817 4.230160 3.509776 30 C 10.840118 9.427254 8.869325 2.846665 4.832415 31 C 14.558294 13.094838 12.565380 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554300 16.146053 33 H 2.151142 3.228110 2.128609 7.335675 14.520029 34 H 5.849456 4.196180 4.458605 4.072986 11.134413 35 H 7.388224 6.890941 6.573339 5.481266 10.802773 36 H 6.017293 4.873334 4.030269 2.576587 9.736098 37 H 10.051686 8.035446 8.076280 3.350257 7.729686 38 H 11.845967 9.956110 9.789067 4.091130 5.632943 39 H 13.942450 12.180181 11.882161 5.839033 3.491987 40 H 12.478345 11.273566 10.588495 4.863001 3.493080 41 H 10.061596 8.801476 8.150134 2.481070 5.648277 42 H 3.934258 3.308037 2.069268 4.967153 12.172071 43 H 4.155993 2.792317 2.085212 5.150375 12.513603 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644958 4.113915 2.695957 1.577708 0.000000 16 C 5.021623 5.027134 3.890895 2.589624 1.476315 17 C 5.725991 5.711813 4.984417 3.826514 2.448320 18 C 6.289916 5.844754 5.306065 4.376216 2.812313 19 C 5.789538 4.943443 4.520922 3.906189 2.442496 20 C 4.864309 3.896220 3.188051 2.689844 1.467196 21 C 5.469969 4.785519 2.599135 1.467057 1.586588 22 C 6.606101 6.171733 3.887825 2.619373 2.679694 23 C 8.505248 8.404515 6.089239 4.792489 4.887788 24 C 8.791397 8.375729 6.051002 4.834615 4.712702 25 C 10.188738 9.646701 7.336817 6.189786 5.937494 26 C 11.279646 10.865034 8.500519 7.333140 7.178849 27 C 12.569210 12.057787 9.711619 8.584608 8.344282 28 C 12.872223 12.166011 9.907456 8.852447 8.462414 29 C 11.937529 11.099093 8.936319 7.939751 7.447075 30 C 10.574416 9.795809 7.607520 6.570264 6.118032 31 C 14.267232 13.502449 11.269572 10.247530 9.816352 32 H 1.080243 3.137455 4.463135 4.870628 5.411468 33 H 3.151358 1.079550 2.875767 4.061979 4.424974 34 H 5.110609 5.455583 4.160107 2.758247 2.217531 35 H 7.341221 6.891660 6.352958 5.386904 3.813215 36 H 5.941800 4.880688 2.756759 2.175211 2.211893 37 H 9.280215 9.329023 7.030967 5.733314 5.866135 38 H 11.216716 10.978581 8.584608 7.387055 7.378418 39 H 13.423545 12.993915 10.616232 9.476012 9.294185 40 H 12.358483 11.378633 9.331450 8.420122 7.825689 41 H 9.895270 8.989980 6.913694 5.949709 5.388319 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339060 0.000000 21 C 2.639048 3.741734 4.075274 3.659976 2.644534 22 C 3.097976 4.146972 4.666212 4.600621 3.857443 23 C 4.748960 5.608757 6.341481 6.640819 6.123951 24 C 4.808859 5.543876 5.971879 6.149624 5.719500 25 C 6.040100 6.588635 6.824431 7.025604 6.758655 26 C 7.157952 7.707498 8.052545 8.349313 8.087570 27 C 8.343427 8.780428 8.991016 9.289917 9.131283 28 C 8.570282 8.887630 8.871267 9.091602 9.042223 29 C 7.671713 7.947124 7.781983 7.900371 7.883230 30 C 6.365312 6.746582 6.681944 6.777332 6.653761 31 C 9.925075 10.165349 10.063430 10.287632 10.313617 32 H 5.546286 6.172341 6.862290 6.520831 5.704339 33 H 5.512592 6.112418 6.000145 4.918087 3.920392 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395636 4.394363 3.716522 2.709000 37 H 5.579956 6.385138 7.204810 7.609472 7.135626 38 H 7.262260 7.902828 8.427225 8.776965 8.434041 39 H 9.229295 9.676632 9.958023 10.307167 10.139908 40 H 8.128619 8.299110 7.946997 7.990216 8.070926 41 H 5.772369 6.112941 5.893403 5.864536 5.762533 42 H 4.309330 5.251267 5.279072 4.282277 2.975567 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864874 3.588837 2.539530 1.475934 0.000000 26 C 6.093790 4.721048 3.028331 2.508332 1.400622 27 C 7.279690 5.973831 4.409573 3.779552 2.421902 28 C 7.451739 6.309446 5.209049 4.270205 2.794401 29 C 6.493013 5.522041 4.950437 3.765441 2.422072 30 C 5.133337 4.137207 3.768407 2.486330 1.400069 31 C 8.829925 7.727395 6.620122 5.705394 4.229605 32 H 6.295025 7.319069 9.048439 9.453518 10.878661 33 H 5.002708 6.455973 8.792333 8.602984 9.779286 34 H 2.953042 3.062197 4.298922 4.661945 5.985726 35 H 4.925166 5.327593 6.757442 6.302700 6.966257 36 H 1.085130 2.130342 4.480323 3.914335 4.953599 37 H 4.931788 3.482804 1.080099 2.211392 2.943399 38 H 6.288216 4.840278 2.737383 2.738096 2.162764 39 H 8.220324 6.865084 5.070637 4.653124 3.404455 40 H 6.954109 6.157828 5.889753 4.632829 3.404753 41 H 4.485162 3.744685 4.035364 2.679222 2.147706 42 H 2.758860 4.154237 6.485829 6.219354 7.373303 43 H 3.083158 4.120396 6.095778 6.160564 7.452846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227524 13.597626 12.712120 11.339848 33 H 11.050661 12.175297 12.169565 11.034292 9.786166 34 H 6.959054 8.217539 8.618635 7.865079 6.539993 35 H 8.148033 8.965716 8.753368 7.673359 6.706292 36 H 6.255369 7.325714 7.328342 6.259460 4.971764 37 H 2.922496 4.252458 5.282275 5.303559 4.304203 38 H 1.084256 2.131090 3.384609 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871462 3.392140 2.144455 1.083307 42 H 8.613638 9.736373 9.784395 8.718172 7.449990 43 H 8.519367 9.748356 10.033709 9.152545 7.834457 31 32 33 34 35 31 C 0.000000 32 H 15.005008 0.000000 33 H 13.458327 4.167036 0.000000 34 H 10.004946 5.503872 6.081068 0.000000 35 H 9.855058 7.875591 6.994315 4.191257 0.000000 36 H 8.646503 6.864667 4.863675 3.962579 5.180610 37 H 6.621877 9.745299 9.770689 5.004184 7.561248 38 H 4.582916 11.781661 11.257153 6.903997 8.592463 39 H 2.675719 14.045220 13.147571 9.022984 9.920048 40 H 2.676320 13.173736 11.220502 8.446055 7.760094 41 H 4.595836 10.704762 8.914395 6.102909 5.947960 42 H 11.093326 5.195741 2.573333 4.785473 6.273277 43 H 11.398804 4.810913 3.530615 4.753723 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591567 2.279660 0.000000 39 H 8.314381 4.705798 2.453753 0.000000 40 H 6.591383 6.321149 4.956601 4.303257 0.000000 41 H 4.195546 4.776347 4.296313 4.955367 2.475281 42 H 2.491684 7.491128 8.824403 10.690392 8.998570 43 H 3.228093 6.971484 8.519741 10.598532 9.611452 41 42 43 41 H 0.000000 42 H 6.658502 0.000000 43 H 7.237134 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259065 0.0643757 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9202734988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8861241380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000014 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000244 -0.000000118 2 9 -0.000000272 -0.000001643 0.000000078 3 9 -0.000001190 0.000001175 0.000000079 4 8 0.000001027 0.000000549 -0.000000133 5 1 0.000001168 0.000000767 -0.000000137 6 7 0.000000071 0.000001944 -0.000000105 7 7 0.000000759 0.000001483 -0.000000062 8 7 0.000000288 0.000001696 0.000000031 9 7 0.000000098 -0.000000127 -0.000000003 10 7 -0.000000929 -0.000001950 0.000000143 11 6 0.000000688 0.000001724 -0.000000094 12 6 -0.000000335 0.000002071 -0.000000079 13 6 0.000000318 0.000001674 -0.000000068 14 6 0.000000448 0.000001030 -0.000000026 15 6 -0.000000418 0.000000142 -0.000000070 16 6 0.000000066 -0.000000465 0.000000003 17 6 -0.000000487 -0.000000988 0.000000032 18 6 -0.000001442 -0.000000955 0.000000158 19 6 -0.000001382 0.000000046 0.000000149 20 6 -0.000000986 0.000000311 0.000000086 21 6 -0.000000031 0.000000559 0.000000132 22 6 0.000000450 0.000000077 -0.000000053 23 6 0.000001198 -0.000000750 -0.000000100 24 6 0.000000510 -0.000000581 -0.000000057 25 6 0.000000206 -0.000000888 0.000000002 26 6 0.000000652 -0.000001242 -0.000000028 27 6 0.000000363 -0.000001505 -0.000000017 28 6 -0.000000381 -0.000001407 0.000000077 29 6 -0.000000856 -0.000001082 0.000000143 30 6 -0.000000552 -0.000000786 0.000000067 31 6 -0.000000715 -0.000001743 0.000000005 32 1 0.000001012 0.000001454 -0.000000099 33 1 -0.000000746 0.000002372 0.000000039 34 1 0.000000595 -0.000000596 -0.000000043 35 1 -0.000001645 -0.000001326 0.000000177 36 1 -0.000000413 0.000000934 0.000000007 37 1 0.000001655 -0.000001049 -0.000000145 38 1 0.000001219 -0.000001263 -0.000000109 39 1 0.000000706 -0.000001772 -0.000000059 40 1 -0.000001418 -0.000001039 0.000000158 41 1 -0.000000896 -0.000000532 0.000000107 42 1 -0.000000318 0.000001893 0.000000014 43 1 0.000000644 0.000002031 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000040 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.96D-10 DEPred=-2.01D-11 R=-9.77D+00 Trust test=-9.77D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.73521606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50047 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 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2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 -0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 0.00000 0.00000 2.00027 A10 2.15901 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A17 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 -0.00000 -0.00000 2.00395 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 -0.00000 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-0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.752388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728608 5.240401 7.314387 2 9 0 -1.080642 8.017056 3.886976 3 9 0 3.943589 9.708302 4.068806 4 8 0 3.113807 5.632461 4.849651 5 1 0 3.281610 5.418360 3.910221 6 7 0 5.204517 7.488161 0.927168 7 7 0 4.348030 6.049864 2.433591 8 7 0 4.956680 7.084297 3.061661 9 7 0 2.067634 7.504431 8.474065 10 7 0 -0.542173 9.411711 15.373008 11 6 0 4.520776 6.341024 1.156793 12 6 0 5.456275 7.929061 2.149080 13 6 0 4.961087 7.153304 4.512955 14 6 0 3.563056 6.915951 5.054271 15 6 0 2.450657 8.030455 4.956268 16 6 0 1.092894 7.559611 4.618199 17 6 0 0.153861 8.435513 4.211337 18 6 0 0.396581 9.854029 4.352575 19 6 0 1.686344 10.264958 4.332891 20 6 0 2.694055 9.394440 4.473603 21 6 0 3.120398 7.537276 6.307374 22 6 0 2.339102 6.871210 7.369665 23 6 0 1.068042 5.464928 8.880157 24 6 0 1.346597 6.719945 9.346404 25 6 0 0.942620 7.281768 10.650067 26 6 0 0.409585 6.470484 11.659737 27 6 0 0.023976 7.013122 12.874822 28 6 0 0.173799 8.386755 13.098863 29 6 0 0.711851 9.207156 12.101295 30 6 0 1.091848 8.653214 10.888938 31 6 0 -0.222066 8.953558 14.356573 32 1 0 4.140581 5.702640 0.372675 33 1 0 5.982660 8.833442 2.414489 34 1 0 0.856276 6.508206 4.715121 35 1 0 -0.442622 10.492092 4.624801 36 1 0 3.766573 8.309377 6.712129 37 1 0 0.510212 4.672852 9.357707 38 1 0 0.301880 5.402403 11.507383 39 1 0 -0.386435 6.377734 13.651175 40 1 0 0.828548 10.270482 12.277003 41 1 0 1.508883 9.282354 10.111880 42 1 0 5.361584 8.118939 4.807353 43 1 0 5.603859 6.362669 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229612 0.000000 3 F 5.949965 5.304364 0.000000 4 O 2.854367 4.920004 4.232108 0.000000 5 H 3.745909 5.077696 4.343612 0.978021 0.000000 6 N 7.611238 6.967310 4.048315 4.816697 4.108559 7 N 5.598104 5.954213 4.027613 2.744973 1.927819 8 N 5.648546 6.164449 2.987656 2.949732 2.510231 9 N 2.566247 5.587112 5.270917 4.211310 5.162762 10 N 9.354017 11.582916 12.165321 11.763926 12.726494 11 C 6.850076 6.452819 4.489045 4.014826 3.157247 12 C 6.914101 6.764563 3.023122 4.249073 3.759576 13 C 4.685738 6.135177 2.785782 2.416355 2.488767 14 C 3.358689 4.913140 2.985494 1.375151 1.905477 15 C 3.723772 3.689667 2.414872 2.490283 2.933894 16 C 3.612796 2.338419 3.611810 2.802064 3.142716 17 C 4.724138 1.343247 4.000294 4.126236 4.356225 18 C 5.642002 2.402799 3.561324 5.045002 5.309824 19 C 5.842712 3.592787 2.339821 4.874907 5.119867 20 C 5.124274 4.060746 1.350447 3.803958 4.058551 21 C 2.868238 4.872090 3.225242 2.398608 3.203457 22 C 1.742210 5.013655 4.638873 2.912926 3.868702 23 C 1.714175 6.005170 7.030227 4.523074 5.440801 24 C 2.542454 6.113865 6.597552 4.952417 5.915275 25 C 3.988950 7.097439 7.629344 6.409298 7.373513 26 C 4.704784 8.064024 8.977466 7.375119 8.331296 27 C 6.080028 9.110952 10.008661 8.709572 9.670549 28 C 6.765880 9.304255 9.874196 9.180374 10.144013 29 C 6.299478 8.491432 8.672725 8.434108 9.383620 30 C 4.982988 7.358796 7.467251 7.048848 7.997614 31 C 8.196648 10.546405 11.124769 10.608454 11.571501 32 H 7.363332 6.705819 5.453946 4.593747 3.651422 33 H 7.417271 7.261194 2.767662 4.940305 4.603876 34 H 3.020675 2.591158 4.493311 2.425175 2.778106 35 H 6.287159 2.660312 4.490245 6.026172 6.334294 36 H 3.732912 5.618045 2.995911 3.325779 4.055102 37 H 2.445763 6.606316 8.069468 5.293593 6.157234 38 H 4.432043 8.174251 9.334626 7.230854 8.160631 39 H 6.776563 9.925164 11.030122 9.501260 10.452805 40 H 7.123158 8.894689 8.797388 9.049818 9.978159 41 H 4.920532 6.859742 6.529010 6.602163 7.518882 42 H 5.269698 6.508436 2.254381 3.352144 3.524808 43 H 4.697695 6.961451 3.828028 2.595565 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618406 6.149570 0.000000 10 N 15.665465 14.235330 13.682963 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400109 12 C 1.323194 2.200122 1.340159 7.188090 14.596298 13 C 3.609606 2.432524 1.452940 4.917902 12.382529 14 C 4.478258 2.869539 2.437421 3.778570 11.382357 15 C 4.910344 3.726481 3.280990 3.577472 10.925812 16 C 5.525781 4.200923 4.192561 3.977545 11.034928 17 C 6.098555 5.142252 5.120020 4.764482 11.225877 18 C 6.359796 5.811035 5.489296 5.029882 11.069184 19 C 5.629129 5.334691 4.735791 4.991514 11.295066 20 C 4.744842 4.252467 3.528429 4.468584 11.369719 21 C 5.769973 4.327317 3.756564 2.409137 9.955584 22 C 7.077924 5.392145 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183227 2.307307 7.767046 24 C 9.292859 7.566015 7.256957 1.377057 6.865349 25 C 10.617963 8.979136 8.586942 2.459720 5.389567 26 C 11.798944 10.040421 9.745755 3.737202 4.831670 27 C 13.031121 11.342161 10.983385 4.876944 3.509229 28 C 13.200975 11.689024 11.194541 5.074826 2.595166 29 C 12.165529 10.800685 10.209803 4.230155 3.509776 30 C 10.840122 9.427250 8.869311 2.846659 4.832414 31 C 14.558300 13.094835 12.565372 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146065 33 H 2.151142 3.228109 2.128609 7.335677 14.520022 34 H 5.849453 4.196165 4.458601 4.073023 11.134476 35 H 7.388252 6.890946 6.573349 5.481271 10.802827 36 H 6.017296 4.873333 4.030271 2.576578 9.736081 37 H 10.051689 8.035446 8.076282 3.350258 7.729692 38 H 11.845977 9.956115 9.789082 4.091140 5.632942 39 H 13.942458 12.180182 11.882167 5.839038 3.491988 40 H 12.478349 11.273559 10.588474 4.862994 3.493080 41 H 10.061599 8.801470 8.150113 2.481058 5.648277 42 H 3.934258 3.308037 2.069268 4.967143 12.172045 43 H 4.155993 2.792321 2.085213 5.150358 12.513564 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644952 4.113919 2.695955 1.577705 0.000000 16 C 5.021620 5.027140 3.890897 2.589625 1.476315 17 C 5.726000 5.711830 4.984421 3.826515 2.448320 18 C 6.289930 5.844776 5.306068 4.376214 2.812312 19 C 5.789548 4.943463 4.520924 3.906186 2.442495 20 C 4.864308 3.896230 3.188052 2.689842 1.467197 21 C 5.469969 4.785523 2.599136 1.467058 1.586589 22 C 6.606102 6.171737 3.887824 2.619373 2.679697 23 C 8.505250 8.404519 6.089242 4.792491 4.887786 24 C 8.791400 8.375732 6.050997 4.834616 4.712714 25 C 10.188742 9.646702 7.336806 6.189786 5.937512 26 C 11.279650 10.865042 8.500524 7.333144 7.178857 27 C 12.569214 12.057793 9.711619 8.584611 8.344294 28 C 12.872228 12.166010 9.907439 8.852445 8.462439 29 C 11.937535 11.099084 8.936287 7.939744 7.447112 30 C 10.574423 9.795802 7.607489 6.570258 6.118068 31 C 14.267238 13.502446 11.269552 10.247527 9.816379 32 H 1.080243 3.137454 4.463136 4.870627 5.411460 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110598 5.455583 4.160107 2.758249 2.217531 35 H 7.341237 6.891684 6.352958 5.386899 3.813213 36 H 5.941800 4.880691 2.756761 2.175212 2.211894 37 H 9.280216 9.329027 7.030971 5.733316 5.866130 38 H 11.216720 10.978598 8.584630 7.387066 7.378414 39 H 13.423548 12.993925 10.616241 9.476018 9.294191 40 H 12.358490 11.378618 9.331405 8.420111 7.825735 41 H 9.895277 8.989967 6.913648 5.949698 5.388370 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904381 3.175901 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741730 4.075263 3.659965 2.644532 22 C 3.097982 4.146969 4.666201 4.600610 3.857442 23 C 4.748958 5.608741 6.341456 6.640799 6.123945 24 C 4.808880 5.543888 5.971879 6.149623 5.719507 25 C 6.040133 6.588665 6.824448 7.025615 6.758670 26 C 7.157958 7.707489 8.052525 8.349301 8.087574 27 C 8.343444 8.780435 8.991011 9.289914 9.131292 28 C 8.570330 8.887681 8.871306 9.091628 9.042247 29 C 7.671788 7.947215 7.782063 7.900423 7.883267 30 C 6.365385 6.746670 6.682019 6.777381 6.653796 31 C 9.925126 10.165407 10.063475 10.287663 10.313643 32 H 5.546280 6.172347 6.862302 6.520839 5.704336 33 H 5.512603 6.112439 6.000171 4.918113 3.920407 34 H 1.082050 2.112272 3.396659 3.866303 3.430176 35 H 3.310181 2.180885 1.088803 2.160856 3.326626 36 H 3.477822 4.395629 4.394347 3.716506 2.708995 37 H 5.579949 6.385117 7.204780 7.609449 7.135618 38 H 7.262238 7.902781 8.427171 8.776931 8.434034 39 H 9.229296 9.676617 9.957997 10.307150 10.139910 40 H 8.128714 8.299234 7.947112 7.990292 8.070974 41 H 5.772471 6.113071 5.893524 5.864616 5.762584 42 H 4.309332 5.251270 5.279073 4.282277 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209052 4.270206 2.794402 29 C 6.493005 5.522038 4.950442 3.765442 2.422072 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453522 10.878667 33 H 5.002714 6.455977 8.792339 8.602987 9.779287 34 H 2.953050 3.062213 4.298930 4.661977 5.985770 35 H 4.925150 5.327574 6.757406 6.302692 6.966269 36 H 1.085130 2.130341 4.480324 3.914330 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288228 4.840286 2.737376 2.738098 2.162765 39 H 8.220330 6.865088 5.070634 4.653124 3.404455 40 H 6.954097 6.157823 5.889760 4.632829 3.404753 41 H 4.485147 3.744679 4.035372 2.679223 2.147707 42 H 2.758860 4.154235 6.485832 6.219348 7.373290 43 H 3.083158 4.120393 6.095782 6.160553 7.452826 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227528 13.597636 12.712135 11.339861 33 H 11.050672 12.175305 12.169562 11.034278 9.786154 34 H 6.959070 8.217566 8.618692 7.865161 6.540074 35 H 8.148000 8.965701 8.753407 7.673449 6.706375 36 H 6.255376 7.325715 7.328328 6.259429 4.971731 37 H 2.922490 4.252456 5.282281 5.303569 4.304213 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736372 9.784374 8.718132 7.449951 43 H 8.519371 9.748351 10.033677 9.152490 7.834404 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458321 4.167036 0.000000 34 H 10.005007 5.503857 6.081073 0.000000 35 H 9.855106 7.875607 6.994344 4.191257 0.000000 36 H 8.646487 6.864666 4.863681 3.962585 5.180588 37 H 6.621883 9.745299 9.770695 5.004187 7.561206 38 H 4.582915 11.781659 11.257176 6.903982 8.592389 39 H 2.675720 14.045220 13.147585 9.022994 9.920006 40 H 2.676319 13.173754 11.220479 8.446156 7.760230 41 H 4.595836 10.704780 8.914372 6.103016 5.948098 42 H 11.093301 5.195741 2.573334 4.785475 6.273275 43 H 11.398768 4.810916 3.530610 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591590 2.279638 0.000000 39 H 8.314390 4.705790 2.453751 0.000000 40 H 6.591339 6.321162 4.956601 4.303257 0.000000 41 H 4.195493 4.776362 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824430 10.690403 8.998513 43 H 3.228096 6.971491 8.519773 10.598540 9.611378 41 42 43 41 H 0.000000 42 H 6.658442 0.000000 43 H 7.237058 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259055 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195985605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854492171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000024 -0.000030 0.000019 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3330 1224. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000000314 -0.000000164 2 9 -0.000000282 -0.000001695 -0.000000002 3 9 -0.000001265 0.000001083 0.000000126 4 8 0.000001191 0.000000712 -0.000000154 5 1 0.000001232 0.000000812 -0.000000068 6 7 -0.000000000 0.000002063 0.000000082 7 7 0.000000919 0.000001259 -0.000000127 8 7 0.000000120 0.000001894 -0.000000170 9 7 0.000000018 -0.000000154 -0.000000048 10 7 -0.000000942 -0.000001936 0.000000119 11 6 0.000000523 0.000001595 0.000000008 12 6 -0.000000069 0.000002106 0.000000001 13 6 0.000000099 0.000001704 -0.000000051 14 6 0.000000205 0.000000568 -0.000000118 15 6 -0.000000109 0.000000528 0.000000136 16 6 -0.000000069 -0.000000447 0.000000038 17 6 -0.000000471 -0.000000995 0.000000152 18 6 -0.000001232 -0.000000831 0.000000126 19 6 -0.000001584 -0.000000190 0.000000047 20 6 -0.000001004 0.000000498 0.000000164 21 6 0.000000100 0.000000540 -0.000000147 22 6 0.000000345 0.000000080 0.000000044 23 6 0.000001288 -0.000000697 -0.000000144 24 6 0.000000489 -0.000000526 -0.000000017 25 6 0.000000177 -0.000000809 -0.000000010 26 6 0.000000685 -0.000001214 -0.000000096 27 6 0.000000352 -0.000001402 0.000000070 28 6 -0.000000376 -0.000001510 0.000000005 29 6 -0.000000865 -0.000001071 0.000000118 30 6 -0.000000576 -0.000000902 0.000000037 31 6 -0.000000719 -0.000001736 0.000000147 32 1 0.000000991 0.000001433 -0.000000119 33 1 -0.000000721 0.000002379 0.000000043 34 1 0.000000574 -0.000000608 -0.000000053 35 1 -0.000001620 -0.000001330 0.000000166 36 1 -0.000000381 0.000000868 0.000000025 37 1 0.000001635 -0.000001054 -0.000000129 38 1 0.000001307 -0.000001303 -0.000000092 39 1 0.000000763 -0.000001768 -0.000000034 40 1 -0.000001482 -0.000001026 0.000000146 41 1 -0.000000930 -0.000000533 0.000000066 42 1 -0.000000320 0.000001921 -0.000000026 43 1 0.000000711 0.000002008 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000046 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.74D-10 DEPred=-2.75D-11 R= 6.31D+00 Trust test= 6.31D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.77611493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49717 0.50283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.967819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728626 5.240391 7.314395 2 9 0 -1.080633 8.017083 3.886989 3 9 0 3.943611 9.708298 4.068825 4 8 0 3.113798 5.632459 4.849646 5 1 0 3.281599 5.418360 3.910215 6 7 0 5.204497 7.488163 0.927162 7 7 0 4.348017 6.049860 2.433584 8 7 0 4.956672 7.084290 3.061655 9 7 0 2.067638 7.504427 8.474066 10 7 0 -0.542202 9.411716 15.372994 11 6 0 4.520755 6.341026 1.156786 12 6 0 5.456264 7.929057 2.149074 13 6 0 4.961087 7.153290 4.512948 14 6 0 3.563058 6.915944 5.054271 15 6 0 2.450666 8.030459 4.956280 16 6 0 1.092899 7.559625 4.618214 17 6 0 0.153872 8.435532 4.211350 18 6 0 0.396602 9.854048 4.352583 19 6 0 1.686369 10.264968 4.332900 20 6 0 2.694073 9.394444 4.473616 21 6 0 3.120411 7.537267 6.307378 22 6 0 2.339112 6.871203 7.369669 23 6 0 1.068056 5.464920 8.880163 24 6 0 1.346604 6.719940 9.346405 25 6 0 0.942619 7.281766 10.650066 26 6 0 0.409617 6.470476 11.659749 27 6 0 0.024001 7.013116 12.874831 28 6 0 0.173783 8.386756 13.098854 29 6 0 0.711803 9.207163 12.101273 30 6 0 1.091808 8.653219 10.888919 31 6 0 -0.222089 8.953562 14.356561 32 1 0 4.140554 5.702646 0.372667 33 1 0 5.982652 8.833436 2.414484 34 1 0 0.856273 6.508223 4.715139 35 1 0 -0.442596 10.492117 4.624805 36 1 0 3.766594 8.309361 6.712133 37 1 0 0.510227 4.672844 9.357714 38 1 0 0.301946 5.402390 11.507407 39 1 0 -0.386384 6.377724 13.651194 40 1 0 0.828468 10.270494 12.276969 41 1 0 1.508818 9.282363 10.111852 42 1 0 5.361593 8.118921 4.807348 43 1 0 5.603856 6.362649 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229633 0.000000 3 F 5.949964 5.304367 0.000000 4 O 2.854367 4.919999 4.232108 0.000000 5 H 3.745910 5.077693 4.343614 0.978021 0.000000 6 N 7.611235 6.967295 4.048319 4.816694 4.108555 7 N 5.598104 5.954209 4.027621 2.744973 1.927817 8 N 5.648544 6.164441 2.987659 2.949730 2.510228 9 N 2.566247 5.587101 5.270908 4.211311 5.162762 10 N 9.354017 11.582884 12.165307 11.763927 12.726494 11 C 6.850075 6.452808 4.489053 4.014823 3.157244 12 C 6.914098 6.764549 3.023122 4.249070 3.759572 13 C 4.685733 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913138 2.985492 1.375151 1.905477 15 C 3.723779 3.689666 2.414871 2.490285 2.933899 16 C 3.612808 2.338419 3.611812 2.802064 3.142719 17 C 4.724158 1.343247 4.000296 4.126233 4.356224 18 C 5.642024 2.402799 3.561325 5.045001 5.309823 19 C 5.842729 3.592788 2.339821 4.874908 5.119867 20 C 5.124282 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225237 2.398608 3.203458 22 C 1.742210 5.013657 4.638868 2.912927 3.868703 23 C 1.714175 6.005180 7.030224 4.523074 5.440802 24 C 2.542454 6.113860 6.597544 4.952418 5.915276 25 C 3.988949 7.097425 7.629334 6.409298 7.373513 26 C 4.704784 8.064033 8.977456 7.375119 8.331297 27 C 6.080028 9.110953 10.008650 8.709573 9.670550 28 C 6.765879 9.304229 9.874183 9.180375 10.144013 29 C 6.299477 8.491383 8.672712 8.434109 9.383620 30 C 4.982987 7.358749 7.467239 7.048848 7.997613 31 C 8.196648 10.546375 11.124756 10.608455 11.571501 32 H 7.363332 6.705809 5.453955 4.593745 3.651420 33 H 7.417266 7.261178 2.767655 4.940302 4.603872 34 H 3.020683 2.591158 4.493313 2.425175 2.778113 35 H 6.287187 2.660311 4.490245 6.026173 6.334293 36 H 3.732909 5.618049 2.995903 3.325779 4.055102 37 H 2.445763 6.606331 8.069465 5.293593 6.157235 38 H 4.432043 8.174284 9.334617 7.230853 8.160632 39 H 6.776564 9.925179 11.030112 9.501261 10.452806 40 H 7.123157 8.894621 8.797375 9.049820 9.978158 41 H 4.920530 6.859672 6.528997 6.602164 7.518881 42 H 5.269693 6.508434 2.254375 3.352143 3.524805 43 H 4.697686 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172876 6.618407 6.149571 0.000000 10 N 15.665461 14.235331 13.682967 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400105 12 C 1.323194 2.200122 1.340159 7.188089 14.596299 13 C 3.609606 2.432523 1.452940 4.917906 12.382539 14 C 4.478257 2.869540 2.437420 3.778570 11.382358 15 C 4.910342 3.726487 3.280991 3.577463 10.925798 16 C 5.525777 4.200928 4.192560 3.977532 11.034903 17 C 6.098542 5.142250 5.120014 4.764473 11.225852 18 C 6.359778 5.811031 5.489289 5.029880 11.069167 19 C 5.629114 5.334690 4.735786 4.991514 11.295054 20 C 4.744837 4.252470 3.528428 4.468577 11.369706 21 C 5.769970 4.327318 3.756563 2.409138 9.955585 22 C 7.077921 5.392146 5.045395 1.301677 8.877465 23 C 9.189879 7.256630 7.183226 2.307307 7.767045 24 C 9.292856 7.566016 7.256958 1.377057 6.865349 25 C 10.617959 8.979137 8.586943 2.459720 5.389567 26 C 11.798940 10.040420 9.745753 3.737200 4.831670 27 C 13.031116 11.342161 10.983384 4.876943 3.509229 28 C 13.200972 11.689025 11.194544 5.074826 2.595166 29 C 12.165526 10.800687 10.209809 4.230158 3.509776 30 C 10.840119 9.427252 8.869317 2.846662 4.832414 31 C 14.558297 13.094837 12.565375 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554301 16.146059 33 H 2.151142 3.228109 2.128609 7.335675 14.520024 34 H 5.849454 4.196173 4.458603 4.073004 11.134445 35 H 7.388232 6.890941 6.573342 5.481275 10.802812 36 H 6.017294 4.873334 4.030270 2.576582 9.736088 37 H 10.051687 8.035446 8.076281 3.350257 7.729690 38 H 11.845972 9.956113 9.789075 4.091135 5.632943 39 H 13.942454 12.180182 11.882164 5.839036 3.491988 40 H 12.478346 11.273562 10.588483 4.862997 3.493080 41 H 10.061597 8.801473 8.150123 2.481064 5.648277 42 H 3.934258 3.308037 2.069268 4.967148 12.172057 43 H 4.155993 2.792318 2.085212 5.150367 12.513582 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644955 4.113916 2.695956 1.577707 0.000000 16 C 5.021620 5.027135 3.890896 2.589624 1.476315 17 C 5.725992 5.711817 4.984418 3.826514 2.448320 18 C 6.289919 5.844760 5.306065 4.376215 2.812313 19 C 5.789540 4.943449 4.520923 3.906188 2.442496 20 C 4.864308 3.896223 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586589 22 C 6.606101 6.171734 3.887825 2.619373 2.679695 23 C 8.505248 8.404516 6.089240 4.792490 4.887787 24 C 8.791398 8.375730 6.050999 4.834616 4.712708 25 C 10.188739 9.646701 7.336811 6.189786 5.937503 26 C 11.279647 10.865038 8.500522 7.333142 7.178853 27 C 12.569211 12.057789 9.711619 8.584610 8.344288 28 C 12.872225 12.166009 9.907447 8.852446 8.462427 29 C 11.937532 11.099087 8.936302 7.939747 7.447094 30 C 10.574419 9.795805 7.607504 6.570261 6.118050 31 C 14.267235 13.502446 11.269561 10.247528 9.816366 32 H 1.080243 3.137454 4.463135 4.870627 5.411464 33 H 3.151358 1.079550 2.875767 4.061980 4.424977 34 H 5.110603 5.455582 4.160107 2.758248 2.217531 35 H 7.341224 6.891667 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756760 2.175211 2.211893 37 H 9.280215 9.329024 7.030969 5.733315 5.866132 38 H 11.216717 10.978590 8.584620 7.387061 7.378416 39 H 13.423546 12.993919 10.616237 9.476015 9.294188 40 H 12.358486 11.378624 9.331426 8.420116 7.825712 41 H 9.895273 8.989972 6.913670 5.949703 5.388345 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075270 3.659972 2.644533 22 C 3.097979 4.146972 4.666210 4.600618 3.857443 23 C 4.748959 5.608751 6.341472 6.640812 6.123948 24 C 4.808870 5.543885 5.971883 6.149627 5.719503 25 C 6.040118 6.588654 6.824445 7.025614 6.758663 26 C 7.157956 7.707496 8.052539 8.349310 8.087572 27 C 8.343436 8.780435 8.991019 9.289919 9.131287 28 C 8.570308 8.887661 8.871294 9.091620 9.042236 29 C 7.671753 7.947175 7.782031 7.900403 7.883249 30 C 6.365351 6.746632 6.681990 6.777362 6.653780 31 C 9.925103 10.165383 10.063460 10.287652 10.313631 32 H 5.546282 6.172340 6.862292 6.520833 5.704337 33 H 5.512595 6.112424 6.000152 4.918095 3.920396 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395634 4.394357 3.716516 2.708997 37 H 5.579953 6.385130 7.204798 7.609463 7.135622 38 H 7.262248 7.902805 8.427201 8.776950 8.434037 39 H 9.229296 9.676627 9.958015 10.307162 10.139909 40 H 8.128669 8.299179 7.947064 7.990260 8.070952 41 H 5.772423 6.113013 5.893473 5.864582 5.762559 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872334 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028330 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493009 5.522040 4.950440 3.765441 2.422072 30 C 5.133332 4.137206 3.768410 2.486330 1.400069 31 C 8.829923 7.727395 6.620123 5.705394 4.229605 32 H 6.295024 7.319068 9.048439 9.453519 10.878664 33 H 5.002710 6.455974 8.792335 8.602985 9.779285 34 H 2.953045 3.062204 4.298925 4.661960 5.985748 35 H 4.925161 5.327588 6.757429 6.302703 6.966271 36 H 1.085130 2.130342 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288222 4.840282 2.737379 2.738097 2.162765 39 H 8.220327 6.865086 5.070636 4.653124 3.404455 40 H 6.954103 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758860 4.154236 6.485831 6.219351 7.373297 43 H 3.083158 4.120395 6.095780 6.160559 7.452836 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912501 13.227526 13.597631 12.712128 11.339855 33 H 11.050666 12.175300 12.169562 11.034283 9.786158 34 H 6.959061 8.217552 8.618663 7.865121 6.540034 35 H 8.148024 8.965717 8.753398 7.673417 6.706345 36 H 6.255373 7.325714 7.328334 6.259443 4.971747 37 H 2.922493 4.252458 5.282278 5.303565 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736373 9.784384 8.718151 7.449970 43 H 8.519370 9.748354 10.033693 9.152516 7.834430 31 32 33 34 35 31 C 0.000000 32 H 15.005013 0.000000 33 H 13.458323 4.167036 0.000000 34 H 10.004977 5.503864 6.081068 0.000000 35 H 9.855093 7.875594 6.994323 4.191257 0.000000 36 H 8.646495 6.864666 4.863677 3.962581 5.180603 37 H 6.621880 9.745298 9.770691 5.004185 7.561232 38 H 4.582916 11.781660 11.257164 6.903988 8.592431 39 H 2.675719 14.045219 13.147577 9.022987 9.920034 40 H 2.676319 13.173745 11.220488 8.446107 7.760176 41 H 4.595836 10.704771 8.914381 6.102964 5.948042 42 H 11.093313 5.195741 2.573334 4.785474 6.273276 43 H 11.398785 4.810914 3.530613 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591579 2.279648 0.000000 39 H 8.314386 4.705794 2.453752 0.000000 40 H 6.591360 6.321156 4.956601 4.303257 0.000000 41 H 4.195518 4.776355 4.296313 4.955367 2.475280 42 H 2.491685 7.491130 8.824418 10.690398 8.998540 43 H 3.228095 6.971488 8.519758 10.598537 9.611413 41 42 43 41 H 0.000000 42 H 6.658470 0.000000 43 H 7.237094 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259059 0.0643756 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9199044356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8857550851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000012 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1139. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000000258 -0.000000128 2 9 -0.000000274 -0.000001661 0.000000036 3 9 -0.000000998 0.000001197 0.000000006 4 8 0.000001101 0.000000752 -0.000000062 5 1 0.000001208 0.000000768 -0.000000147 6 7 0.000000043 0.000001988 0.000000023 7 7 0.000000781 0.000001467 -0.000000139 8 7 0.000000246 0.000001833 -0.000000045 9 7 0.000000137 -0.000000153 -0.000000005 10 7 -0.000000975 -0.000001914 0.000000232 11 6 0.000000639 0.000001543 -0.000000118 12 6 -0.000000203 0.000002112 0.000000014 13 6 0.000000150 0.000001690 -0.000000004 14 6 0.000000256 0.000000798 -0.000000086 15 6 -0.000000193 0.000000123 0.000000095 16 6 -0.000000024 -0.000000479 -0.000000009 17 6 -0.000000430 -0.000000938 0.000000052 18 6 -0.000001199 -0.000000747 0.000000154 19 6 -0.000001802 -0.000000189 0.000000143 20 6 -0.000001156 0.000000424 0.000000162 21 6 0.000000066 0.000000573 -0.000000101 22 6 0.000000371 0.000000109 0.000000004 23 6 0.000001189 -0.000000751 -0.000000113 24 6 0.000000498 -0.000000577 -0.000000082 25 6 0.000000193 -0.000000907 -0.000000007 26 6 0.000000583 -0.000001247 0.000000003 27 6 0.000000337 -0.000001269 -0.000000004 28 6 -0.000000445 -0.000001332 0.000000238 29 6 -0.000000883 -0.000001226 0.000000325 30 6 -0.000000518 -0.000000735 0.000000105 31 6 -0.000000535 -0.000001919 -0.000000370 32 1 0.000001010 0.000001434 -0.000000121 33 1 -0.000000734 0.000002361 0.000000031 34 1 0.000000592 -0.000000607 -0.000000070 35 1 -0.000001581 -0.000001378 0.000000190 36 1 -0.000000388 0.000000910 0.000000050 37 1 0.000001634 -0.000001047 -0.000000130 38 1 0.000001186 -0.000001283 -0.000000146 39 1 0.000000671 -0.000001772 -0.000000101 40 1 -0.000001363 -0.000001066 0.000000151 41 1 -0.000000840 -0.000000542 0.000000089 42 1 -0.000000311 0.000001893 -0.000000009 43 1 0.000000690 0.000002025 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000880 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 0.000000106 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities 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= 1.90D-10 DEPred=-1.97D-11 R=-9.64D+00 Trust test=-9.64D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.65104688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26555 0.73445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29230 0.00000 -0.00000 0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50047 0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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-0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.421150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728607 5.240400 7.314388 2 9 0 -1.080638 8.017058 3.886964 3 9 0 3.943595 9.708303 4.068817 4 8 0 3.113804 5.632461 4.849650 5 1 0 3.281609 5.418360 3.910221 6 7 0 5.204513 7.488162 0.927169 7 7 0 4.348032 6.049861 2.433592 8 7 0 4.956678 7.084297 3.061662 9 7 0 2.067631 7.504431 8.474065 10 7 0 -0.542168 9.411710 15.373011 11 6 0 4.520775 6.341023 1.156794 12 6 0 5.456271 7.929062 2.149081 13 6 0 4.961086 7.153302 4.512956 14 6 0 3.563055 6.915950 5.054272 15 6 0 2.450657 8.030457 4.956271 16 6 0 1.092894 7.559614 4.618199 17 6 0 0.153864 8.435516 4.211330 18 6 0 0.396585 9.854032 4.352564 19 6 0 1.686348 10.264960 4.332885 20 6 0 2.694058 9.394442 4.473605 21 6 0 3.120397 7.537275 6.307375 22 6 0 2.339100 6.871210 7.369666 23 6 0 1.068042 5.464927 8.880158 24 6 0 1.346595 6.719944 9.346404 25 6 0 0.942618 7.281768 10.650068 26 6 0 0.409590 6.470482 11.659741 27 6 0 0.023983 7.013120 12.874826 28 6 0 0.173800 8.386754 13.098865 29 6 0 0.711846 9.207156 12.101294 30 6 0 1.091841 8.653215 10.888936 31 6 0 -0.222063 8.953557 14.356575 32 1 0 4.140581 5.702638 0.372676 33 1 0 5.982654 8.833444 2.414491 34 1 0 0.856274 6.508210 4.715123 35 1 0 -0.442619 10.492097 4.624783 36 1 0 3.766573 8.309374 6.712130 37 1 0 0.510212 4.672851 9.357709 38 1 0 0.301890 5.402400 11.507388 39 1 0 -0.386423 6.377731 13.651181 40 1 0 0.828538 10.270483 12.277001 41 1 0 1.508871 9.282355 10.111877 42 1 0 5.361584 8.118937 4.807354 43 1 0 5.603857 6.362666 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229620 0.000000 3 F 5.949963 5.304365 0.000000 4 O 2.854368 4.920001 4.232108 0.000000 5 H 3.745910 5.077693 4.343614 0.978021 0.000000 6 N 7.611236 6.967297 4.048319 4.816694 4.108556 7 N 5.598105 5.954209 4.027620 2.744973 1.927818 8 N 5.648546 6.164442 2.987659 2.949731 2.510229 9 N 2.566247 5.587118 5.270911 4.211310 5.162762 10 N 9.354018 11.582931 12.165313 11.763927 12.726495 11 C 6.850076 6.452809 4.489052 4.014824 3.157245 12 C 6.914100 6.764551 3.023123 4.249071 3.759573 13 C 4.685737 6.135174 2.785780 2.416355 2.488766 14 C 3.358689 4.913138 2.985492 1.375151 1.905477 15 C 3.723774 3.689667 2.414872 2.490284 2.933897 16 C 3.612800 2.338419 3.611811 2.802064 3.142718 17 C 4.724146 1.343247 4.000295 4.126234 4.356224 18 C 5.642011 2.402799 3.561325 5.045001 5.309823 19 C 5.842718 3.592787 2.339821 4.874907 5.119867 20 C 5.124276 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225238 2.398608 3.203457 22 C 1.742210 5.013660 4.638869 2.912927 3.868702 23 C 1.714175 6.005180 7.030224 4.523075 5.440802 24 C 2.542454 6.113874 6.597547 4.952418 5.915276 25 C 3.988950 7.097450 7.629338 6.409298 7.373514 26 C 4.704784 8.064040 8.977461 7.375119 8.331297 27 C 6.080029 9.110969 10.008655 8.709573 9.670550 28 C 6.765880 9.304268 9.874189 9.180375 10.144014 29 C 6.299478 8.491440 8.672718 8.434109 9.383621 30 C 4.982988 7.358802 7.467245 7.048848 7.997615 31 C 8.196649 10.546419 11.124762 10.608455 11.571502 32 H 7.363332 6.705810 5.453954 4.593745 3.651420 33 H 7.417269 7.261181 2.767658 4.940303 4.603873 34 H 3.020677 2.591158 4.493312 2.425175 2.778109 35 H 6.287171 2.660312 4.490245 6.026173 6.334293 36 H 3.732911 5.618049 2.995904 3.325779 4.055102 37 H 2.445763 6.606328 8.069465 5.293594 6.157236 38 H 4.432044 8.174270 9.334621 7.230854 8.160633 39 H 6.776564 9.925184 11.030117 9.501261 10.452807 40 H 7.123158 8.894694 8.797381 9.049819 9.978159 41 H 4.920531 6.859743 6.529003 6.602164 7.518883 42 H 5.269698 6.508434 2.254376 3.352144 3.524806 43 H 4.697693 6.961448 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149570 0.000000 10 N 15.665463 14.235330 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400108 12 C 1.323194 2.200122 1.340159 7.188089 14.596295 13 C 3.609606 2.432523 1.452940 4.917902 12.382528 14 C 4.478257 2.869540 2.437420 3.778570 11.382357 15 C 4.910343 3.726486 3.280991 3.577470 10.925810 16 C 5.525777 4.200926 4.192560 3.977545 11.034929 17 C 6.098545 5.142251 5.120015 4.764487 11.225887 18 C 6.359784 5.811033 5.489291 5.029890 11.069199 19 C 5.629120 5.334691 4.735788 4.991520 11.295075 20 C 4.744839 4.252470 3.528429 4.468583 11.369718 21 C 5.769971 4.327318 3.756563 2.409137 9.955583 22 C 7.077922 5.392146 5.045396 1.301677 8.877464 23 C 9.189881 7.256631 7.183227 2.307307 7.767046 24 C 9.292858 7.566016 7.256957 1.377057 6.865349 25 C 10.617961 8.979137 8.586942 2.459719 5.389567 26 C 11.798943 10.040421 9.745754 3.737202 4.831670 27 C 13.031119 11.342161 10.983384 4.876944 3.509229 28 C 13.200974 11.689025 11.194541 5.074826 2.595166 29 C 12.165528 10.800686 10.209803 4.230156 3.509775 30 C 10.840121 9.427251 8.869311 2.846660 4.832414 31 C 14.558298 13.094836 12.565371 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146065 33 H 2.151142 3.228109 2.128609 7.335675 14.520019 34 H 5.849451 4.196169 4.458601 4.073019 11.134474 35 H 7.388238 6.890943 6.573344 5.481284 10.802849 36 H 6.017295 4.873334 4.030271 2.576578 9.736080 37 H 10.051688 8.035446 8.076282 3.350257 7.729693 38 H 11.845975 9.956115 9.789081 4.091139 5.632943 39 H 13.942457 12.180183 11.882166 5.839038 3.491988 40 H 12.478347 11.273561 10.588474 4.862994 3.493080 41 H 10.061598 8.801472 8.150114 2.481059 5.648276 42 H 3.934258 3.308037 2.069268 4.967144 12.172044 43 H 4.155993 2.792319 2.085213 5.150359 12.513563 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517843 0.000000 15 C 4.644955 4.113917 2.695956 1.577707 0.000000 16 C 5.021619 5.027136 3.890896 2.589625 1.476315 17 C 5.725994 5.711820 4.984419 3.826515 2.448320 18 C 6.289923 5.844765 5.306066 4.376215 2.812313 19 C 5.789543 4.943454 4.520923 3.906187 2.442495 20 C 4.864309 3.896226 3.188051 2.689842 1.467197 21 C 5.469969 4.785521 2.599136 1.467058 1.586588 22 C 6.606102 6.171735 3.887824 2.619373 2.679697 23 C 8.505249 8.404518 6.089241 4.792491 4.887787 24 C 8.791400 8.375731 6.050997 4.834616 4.712713 25 C 10.188742 9.646701 7.336807 6.189785 5.937511 26 C 11.279649 10.865040 8.500523 7.333144 7.178856 27 C 12.569214 12.057791 9.711617 8.584611 8.344294 28 C 12.872228 12.166008 9.907438 8.852445 8.462438 29 C 11.937535 11.099083 8.936288 7.939744 7.447109 30 C 10.574422 9.795801 7.607491 6.570258 6.118065 31 C 14.267238 13.502444 11.269551 10.247527 9.816377 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110599 5.455581 4.160107 2.758249 2.217531 35 H 7.341229 6.891672 6.352958 5.386901 3.813214 36 H 5.941800 4.880690 2.756761 2.175211 2.211893 37 H 9.280216 9.329026 7.030970 5.733316 5.866131 38 H 11.216719 10.978596 8.584628 7.387065 7.378415 39 H 13.423548 12.993922 10.616238 9.476017 9.294191 40 H 12.358490 11.378617 9.331407 8.420112 7.825731 41 H 9.895277 8.989966 6.913651 5.949698 5.388365 42 H 4.146629 2.666727 1.086057 2.177809 2.916076 43 H 3.904380 3.175902 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741733 4.075268 3.659970 2.644532 22 C 3.097983 4.146974 4.666208 4.600616 3.857443 23 C 4.748961 5.608750 6.341468 6.640807 6.123947 24 C 4.808881 5.543896 5.971890 6.149630 5.719507 25 C 6.040134 6.588673 6.824460 7.025623 6.758670 26 C 7.157962 7.707501 8.052541 8.349311 8.087575 27 C 8.343448 8.780447 8.991027 9.289924 9.131293 28 C 8.570331 8.887691 8.871320 9.091637 9.042247 29 C 7.671786 7.947220 7.782073 7.900430 7.883265 30 C 6.365383 6.746674 6.682028 6.777387 6.653795 31 C 9.925128 10.165416 10.063490 10.287672 10.313643 32 H 5.546280 6.172342 6.862295 6.520836 5.704338 33 H 5.512597 6.112428 6.000158 4.918101 3.920400 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477822 4.395633 4.394354 3.716512 2.708995 37 H 5.579953 6.385127 7.204792 7.609457 7.135620 38 H 7.262243 7.902794 8.427188 8.776942 8.434036 39 H 9.229301 9.676631 9.958015 10.307162 10.139911 40 H 8.128711 8.299237 7.947120 7.990297 8.070972 41 H 5.772466 6.113071 5.893528 5.864619 5.762580 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779553 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794401 29 C 6.493006 5.522038 4.950442 3.765442 2.422072 30 C 5.133329 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453522 10.878668 33 H 5.002711 6.455975 8.792337 8.602985 9.779284 34 H 2.953048 3.062211 4.298930 4.661975 5.985768 35 H 4.925157 5.327585 6.757421 6.302708 6.966286 36 H 1.085130 2.130341 4.480324 3.914330 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288227 4.840286 2.737377 2.738098 2.162765 39 H 8.220329 6.865088 5.070635 4.653124 3.404455 40 H 6.954098 6.157823 5.889759 4.632829 3.404753 41 H 4.485148 3.744679 4.035371 2.679222 2.147707 42 H 2.758861 4.154236 6.485831 6.219348 7.373291 43 H 3.083158 4.120394 6.095781 6.160554 7.452826 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597636 12.712135 11.339861 33 H 11.050669 12.175301 12.169559 11.034276 9.786152 34 H 6.959070 8.217566 8.618690 7.865157 6.540069 35 H 8.148022 8.965724 8.753427 7.673465 6.706390 36 H 6.255375 7.325714 7.328327 6.259430 4.971733 37 H 2.922491 4.252457 5.282281 5.303569 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736371 9.784374 8.718133 7.449953 43 H 8.519369 9.748349 10.033677 9.152492 7.834407 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458318 4.167036 0.000000 34 H 10.005005 5.503860 6.081068 0.000000 35 H 9.855127 7.875599 6.994330 4.191257 0.000000 36 H 8.646487 6.864666 4.863679 3.962584 5.180598 37 H 6.621883 9.745299 9.770693 5.004188 7.561223 38 H 4.582915 11.781660 11.257172 6.903985 8.592412 39 H 2.675719 14.045221 13.147581 9.022996 9.920031 40 H 2.676319 13.173754 11.220477 8.446150 7.760244 41 H 4.595836 10.704780 8.914371 6.103008 5.948107 42 H 11.093301 5.195741 2.573333 4.785474 6.273276 43 H 11.398767 4.810914 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591587 2.279640 0.000000 39 H 8.314388 4.705792 2.453751 0.000000 40 H 6.591341 6.321161 4.956601 4.303257 0.000000 41 H 4.195496 4.776361 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824428 10.690400 8.998515 43 H 3.228096 6.971490 8.519769 10.598537 9.611381 41 42 43 41 H 0.000000 42 H 6.658446 0.000000 43 H 7.237063 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259053 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9194284832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852791458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000006 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2603 2410. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000236 -0.000000130 2 9 -0.000000203 -0.000001624 0.000000066 3 9 -0.000001282 0.000001125 0.000000101 4 8 0.000001085 0.000000735 -0.000000084 5 1 0.000001225 0.000000797 -0.000000117 6 7 0.000000004 0.000002018 0.000000031 7 7 0.000000838 0.000001474 -0.000000151 8 7 0.000000210 0.000001770 -0.000000026 9 7 0.000000074 -0.000000149 -0.000000022 10 7 -0.000000977 -0.000001958 0.000000101 11 6 0.000000596 0.000001562 -0.000000060 12 6 -0.000000186 0.000002095 -0.000000008 13 6 0.000000273 0.000001747 -0.000000082 14 6 0.000000160 0.000000519 -0.000000104 15 6 -0.000000113 0.000000577 0.000000013 16 6 -0.000000032 -0.000000526 0.000000037 17 6 -0.000000633 -0.000001082 0.000000043 18 6 -0.000001247 -0.000000839 0.000000120 19 6 -0.000001403 -0.000000176 0.000000150 20 6 -0.000001042 0.000000458 0.000000042 21 6 0.000000082 0.000000587 0.000000017 22 6 0.000000412 0.000000075 -0.000000037 23 6 0.000001262 -0.000000706 -0.000000084 24 6 0.000000421 -0.000000606 -0.000000012 25 6 0.000000219 -0.000000870 -0.000000016 26 6 0.000000720 -0.000001214 -0.000000053 27 6 0.000000392 -0.000001452 -0.000000002 28 6 -0.000000434 -0.000001451 0.000000072 29 6 -0.000000879 -0.000001108 0.000000087 30 6 -0.000000607 -0.000000829 0.000000046 31 6 -0.000000640 -0.000001717 0.000000102 32 1 0.000000996 0.000001438 -0.000000136 33 1 -0.000000728 0.000002390 0.000000037 34 1 0.000000582 -0.000000647 -0.000000047 35 1 -0.000001683 -0.000001303 0.000000183 36 1 -0.000000378 0.000000890 0.000000053 37 1 0.000001626 -0.000001044 -0.000000125 38 1 0.000001273 -0.000001306 -0.000000108 39 1 0.000000737 -0.000001779 -0.000000038 40 1 -0.000001468 -0.000001012 0.000000150 41 1 -0.000000923 -0.000000528 0.000000081 42 1 -0.000000326 0.000001895 -0.000000004 43 1 0.000000692 0.000002010 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000883 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 0.000000035 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.07D-10 DEPred=-5.42D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.62749911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77416 0.22584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.354185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728615 5.240397 7.314390 2 9 0 -1.080639 8.017067 3.886981 3 9 0 3.943597 9.708300 4.068810 4 8 0 3.113802 5.632460 4.849648 5 1 0 3.281605 5.418360 3.910218 6 7 0 5.204512 7.488160 0.927166 7 7 0 4.348026 6.049862 2.433588 8 7 0 4.956677 7.084294 3.061659 9 7 0 2.067635 7.504430 8.474065 10 7 0 -0.542183 9.411712 15.373003 11 6 0 4.520770 6.341024 1.156790 12 6 0 5.456273 7.929058 2.149078 13 6 0 4.961086 7.153299 4.512953 14 6 0 3.563056 6.915949 5.054271 15 6 0 2.450660 8.030457 4.956273 16 6 0 1.092895 7.559617 4.618205 17 6 0 0.153864 8.435521 4.211342 18 6 0 0.396589 9.854037 4.352578 19 6 0 1.686353 10.264962 4.332893 20 6 0 2.694061 9.394442 4.473607 21 6 0 3.120403 7.537273 6.307376 22 6 0 2.339105 6.871208 7.369667 23 6 0 1.068047 5.464925 8.880159 24 6 0 1.346599 6.719943 9.346404 25 6 0 0.942619 7.281768 10.650066 26 6 0 0.409598 6.470481 11.659742 27 6 0 0.023987 7.013119 12.874826 28 6 0 0.173794 8.386755 13.098860 29 6 0 0.711832 9.207159 12.101287 30 6 0 1.091831 8.653216 10.888930 31 6 0 -0.222073 8.953559 14.356569 32 1 0 4.140573 5.702641 0.372672 33 1 0 5.982660 8.833438 2.414488 34 1 0 0.856274 6.508213 4.715129 35 1 0 -0.442612 10.492102 4.624803 36 1 0 3.766581 8.309370 6.712130 37 1 0 0.510217 4.672849 9.357710 38 1 0 0.301907 5.402397 11.507392 39 1 0 -0.386413 6.377730 13.651183 40 1 0 0.828516 10.270487 12.276990 41 1 0 1.508856 9.282358 10.111869 42 1 0 5.361586 8.118933 4.807351 43 1 0 5.603857 6.362662 4.907876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229621 0.000000 3 F 5.949965 5.304364 0.000000 4 O 2.854367 4.920002 4.232108 0.000000 5 H 3.745910 5.077696 4.343612 0.978021 0.000000 6 N 7.611237 6.967307 4.048315 4.816696 4.108557 7 N 5.598104 5.954212 4.027615 2.744973 1.927818 8 N 5.648545 6.164447 2.987657 2.949731 2.510230 9 N 2.566247 5.587108 5.270915 4.211310 5.162762 10 N 9.354017 11.582905 12.165318 11.763926 12.726494 11 C 6.850076 6.452817 4.489047 4.014825 3.157246 12 C 6.914100 6.764560 3.023122 4.249072 3.759574 13 C 4.685736 6.135176 2.785781 2.416355 2.488766 14 C 3.358688 4.913139 2.985493 1.375151 1.905476 15 C 3.723775 3.689667 2.414872 2.490284 2.933897 16 C 3.612801 2.338419 3.611810 2.802064 3.142718 17 C 4.724146 1.343247 4.000294 4.126235 4.356225 18 C 5.642012 2.402799 3.561324 5.045001 5.309824 19 C 5.842718 3.592787 2.339821 4.874907 5.119866 20 C 5.124278 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225242 2.398608 3.203457 22 C 1.742210 5.013656 4.638872 2.912927 3.868702 23 C 1.714175 6.005174 7.030227 4.523074 5.440802 24 C 2.542454 6.113863 6.597550 4.952417 5.915276 25 C 3.988949 7.097434 7.629342 6.409298 7.373513 26 C 4.704784 8.064028 8.977464 7.375119 8.331297 27 C 6.080028 9.110953 10.008659 8.709572 9.670549 28 C 6.765879 9.304246 9.874193 9.180375 10.144013 29 C 6.299478 8.491413 8.672723 8.434109 9.383620 30 C 4.982987 7.358778 7.467249 7.048848 7.997614 31 C 8.196648 10.546394 11.124766 10.608454 11.571501 32 H 7.363333 6.705817 5.453948 4.593746 3.651421 33 H 7.417269 7.261191 2.767660 4.940305 4.603875 34 H 3.020678 2.591158 4.493311 2.425175 2.778110 35 H 6.287170 2.660312 4.490245 6.026173 6.334294 36 H 3.732910 5.618047 2.995911 3.325779 4.055102 37 H 2.445763 6.606322 8.069468 5.293593 6.157235 38 H 4.432043 8.174265 9.334624 7.230853 8.160632 39 H 6.776564 9.925171 11.030120 9.501260 10.452806 40 H 7.123157 8.894663 8.797386 9.049819 9.978158 41 H 4.920531 6.859714 6.529008 6.602164 7.518882 42 H 5.269696 6.508435 2.254379 3.352144 3.524806 43 H 4.697691 6.961449 3.828027 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172879 6.618407 6.149571 0.000000 10 N 15.665464 14.235330 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188090 14.596299 13 C 3.609606 2.432524 1.452940 4.917903 12.382532 14 C 4.478258 2.869540 2.437421 3.778570 11.382358 15 C 4.910345 3.726485 3.280992 3.577468 10.925806 16 C 5.525782 4.200927 4.192562 3.977539 11.034918 17 C 6.098553 5.142253 5.120019 4.764478 11.225868 18 C 6.359792 5.811035 5.489294 5.029882 11.069179 19 C 5.629125 5.334691 4.735789 4.991515 11.295062 20 C 4.744841 4.252469 3.528429 4.468582 11.369715 21 C 5.769972 4.327317 3.756563 2.409137 9.955584 22 C 7.077923 5.392146 5.045396 1.301677 8.877465 23 C 9.189882 7.256630 7.183226 2.307307 7.767045 24 C 9.292859 7.566015 7.256958 1.377057 6.865349 25 C 10.617962 8.979137 8.586943 2.459720 5.389567 26 C 11.798943 10.040420 9.745754 3.737201 4.831670 27 C 13.031120 11.342161 10.983385 4.876943 3.509229 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165529 10.800686 10.209806 4.230156 3.509776 30 C 10.840122 9.427251 8.869314 2.846660 4.832414 31 C 14.558300 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146063 33 H 2.151142 3.228109 2.128609 7.335677 14.520024 34 H 5.849455 4.196170 4.458602 4.073014 11.134463 35 H 7.388247 6.890945 6.573347 5.481272 10.802822 36 H 6.017295 4.873333 4.030270 2.576580 9.736084 37 H 10.051689 8.035446 8.076282 3.350258 7.729691 38 H 11.845975 9.956114 9.789079 4.091138 5.632942 39 H 13.942457 12.180182 11.882166 5.839037 3.491988 40 H 12.478349 11.273561 10.588478 4.862995 3.493080 41 H 10.061599 8.801471 8.150117 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172049 43 H 4.155992 2.792320 2.085213 5.150361 12.513569 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612590 1.517844 0.000000 15 C 4.644955 4.113920 2.695956 1.577706 0.000000 16 C 5.021622 5.027141 3.890896 2.589625 1.476315 17 C 5.725999 5.711828 4.984420 3.826515 2.448320 18 C 6.289928 5.844772 5.306067 4.376215 2.812313 19 C 5.789546 4.943460 4.520923 3.906186 2.442495 20 C 4.864309 3.896229 3.188052 2.689842 1.467197 21 C 5.469970 4.785523 2.599136 1.467058 1.586588 22 C 6.606102 6.171736 3.887824 2.619373 2.679696 23 C 8.505250 8.404519 6.089241 4.792490 4.887786 24 C 8.791400 8.375732 6.050997 4.834616 4.712711 25 C 10.188742 9.646702 7.336808 6.189786 5.937508 26 C 11.279649 10.865041 8.500523 7.333143 7.178855 27 C 12.569213 12.057792 9.711618 8.584610 8.344291 28 C 12.872228 12.166010 9.907441 8.852445 8.462434 29 C 11.937535 11.099087 8.936292 7.939746 7.447105 30 C 10.574422 9.795804 7.607495 6.570259 6.118060 31 C 14.267237 13.502446 11.269555 10.247527 9.816373 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110602 5.455585 4.160107 2.758248 2.217531 35 H 7.341235 6.891680 6.352958 5.386900 3.813213 36 H 5.941800 4.880691 2.756760 2.175212 2.211894 37 H 9.280216 9.329027 7.030970 5.733315 5.866131 38 H 11.216719 10.978595 8.584626 7.387064 7.378415 39 H 13.423548 12.993923 10.616238 9.476017 9.294189 40 H 12.358489 11.378621 9.331413 8.420113 7.825725 41 H 9.895277 8.989970 6.913657 5.949700 5.388359 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741731 4.075266 3.659968 2.644532 22 C 3.097981 4.146971 4.666205 4.600614 3.857443 23 C 4.748958 5.608745 6.341463 6.640804 6.123947 24 C 4.808875 5.543887 5.971881 6.149625 5.719506 25 C 6.040127 6.588661 6.824447 7.025615 6.758668 26 C 7.157957 7.707492 8.052532 8.349306 8.087574 27 C 8.343441 8.780435 8.991015 9.289917 9.131291 28 C 8.570321 8.887674 8.871302 9.091626 9.042244 29 C 7.671774 7.947199 7.782051 7.900416 7.883261 30 C 6.365371 6.746655 6.682008 6.777374 6.653790 31 C 9.925117 10.165398 10.063470 10.287660 10.313639 32 H 5.546283 6.172347 6.862300 6.520838 5.704337 33 H 5.512603 6.112437 6.000167 4.918109 3.920405 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395632 4.394353 3.716512 2.708997 37 H 5.579950 6.385122 7.204788 7.609455 7.135620 38 H 7.262242 7.902791 8.427184 8.776939 8.434036 39 H 9.229296 9.676621 9.958005 10.307156 10.139910 40 H 8.128695 8.299212 7.947093 7.990281 8.070966 41 H 5.772451 6.113047 5.893504 5.864603 5.762575 42 H 4.309331 5.251269 5.279073 4.282276 2.975567 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093795 4.721051 3.028329 2.508333 1.400622 27 C 7.279693 5.973834 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295024 7.319069 9.048440 9.453521 10.878667 33 H 5.002713 6.455977 8.792338 8.602987 9.779287 34 H 2.953048 3.062209 4.298927 4.661969 5.985760 35 H 4.925154 5.327579 6.757415 6.302696 6.966270 36 H 1.085130 2.130341 4.480324 3.914331 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737377 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147707 42 H 2.758860 4.154235 6.485831 6.219349 7.373292 43 H 3.083157 4.120393 6.095781 6.160555 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454137 3.720359 32 H 11.912502 13.227528 13.597635 12.712133 11.339860 33 H 11.050670 12.175304 12.169563 11.034281 9.786157 34 H 6.959066 8.217560 8.618680 7.865145 6.540057 35 H 8.148010 8.965708 8.753404 7.673436 6.706363 36 H 6.255375 7.325715 7.328330 6.259435 4.971738 37 H 2.922491 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736372 9.784377 8.718139 7.449958 43 H 8.519370 9.748351 10.033682 9.152499 7.834414 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458323 4.167036 0.000000 34 H 10.004995 5.503862 6.081073 0.000000 35 H 9.855101 7.875604 6.994339 4.191257 0.000000 36 H 8.646490 6.864666 4.863680 3.962584 5.180595 37 H 6.621882 9.745299 9.770694 5.004186 7.561217 38 H 4.582915 11.781660 11.257171 6.903984 8.592406 39 H 2.675719 14.045220 13.147582 9.022991 9.920018 40 H 2.676319 13.173751 11.220484 8.446136 7.760209 41 H 4.595836 10.704778 8.914377 6.102995 5.948075 42 H 11.093305 5.195741 2.573333 4.785474 6.273275 43 H 11.398773 4.810915 3.530611 4.753723 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279642 0.000000 39 H 8.314388 4.705792 2.453752 0.000000 40 H 6.591348 6.321159 4.956601 4.303256 0.000000 41 H 4.195503 4.776359 4.296313 4.955367 2.475280 42 H 2.491685 7.491131 8.824425 10.690400 8.998523 43 H 3.228094 6.971489 8.519766 10.598537 9.611391 41 42 43 41 H 0.000000 42 H 6.658453 0.000000 43 H 7.237072 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196520616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855027189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1948 1823. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001242 -0.000000304 -0.000000159 2 9 -0.000000287 -0.000001681 0.000000016 3 9 -0.000001128 0.000001154 0.000000117 4 8 0.000001128 0.000000680 -0.000000142 5 1 0.000001208 0.000000771 -0.000000116 6 7 0.000000068 0.000002024 -0.000000054 7 7 0.000000872 0.000001393 -0.000000089 8 7 0.000000236 0.000001799 -0.000000103 9 7 0.000000040 -0.000000151 -0.000000019 10 7 -0.000000884 -0.000001972 0.000000073 11 6 0.000000577 0.000001599 -0.000000024 12 6 -0.000000268 0.000002102 0.000000033 13 6 0.000000174 0.000001696 -0.000000056 14 6 0.000000282 0.000000779 -0.000000075 15 6 -0.000000227 0.000000305 0.000000034 16 6 -0.000000021 -0.000000462 0.000000062 17 6 -0.000000429 -0.000000937 0.000000080 18 6 -0.000001293 -0.000000887 0.000000133 19 6 -0.000001630 -0.000000077 0.000000075 20 6 -0.000001046 0.000000374 0.000000171 21 6 0.000000068 0.000000520 -0.000000011 22 6 0.000000395 0.000000106 0.000000021 23 6 0.000001263 -0.000000722 -0.000000124 24 6 0.000000507 -0.000000524 -0.000000042 25 6 0.000000176 -0.000000849 -0.000000003 26 6 0.000000666 -0.000001221 -0.000000092 27 6 0.000000346 -0.000001535 -0.000000011 28 6 -0.000000348 -0.000001480 -0.000000022 29 6 -0.000000809 -0.000001038 0.000000083 30 6 -0.000000554 -0.000000877 0.000000031 31 6 -0.000000815 -0.000001643 0.000000291 32 1 0.000001013 0.000001442 -0.000000120 33 1 -0.000000750 0.000002377 0.000000033 34 1 0.000000588 -0.000000585 -0.000000052 35 1 -0.000001604 -0.000001340 0.000000151 36 1 -0.000000398 0.000000906 0.000000016 37 1 0.000001646 -0.000001054 -0.000000138 38 1 0.000001235 -0.000001270 -0.000000105 39 1 0.000000705 -0.000001771 -0.000000035 40 1 -0.000001422 -0.000001026 0.000000174 41 1 -0.000000894 -0.000000536 0.000000096 42 1 -0.000000322 0.000001898 -0.000000005 43 1 0.000000693 0.000002015 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000046 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities 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= 1.66D-10 DEPred=-5.35D-12 R=-3.11D+01 Trust test=-3.11D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.82644471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 0.00000 0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 -0.00000 -0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71214 0.00000 0.00000 0.00000 0.00000 2.71214 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A3 1.79425 -0.00000 0.00000 -0.00000 -0.00000 1.79425 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A6 2.09527 -0.00000 0.00000 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0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.085076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728567 5.240419 7.314376 2 9 0 -1.080636 8.017005 3.886889 3 9 0 3.943574 9.708315 4.068827 4 8 0 3.113815 5.632466 4.849662 5 1 0 3.281633 5.418359 3.910236 6 7 0 5.204524 7.488169 0.927186 7 7 0 4.348066 6.049859 2.433613 8 7 0 4.956688 7.084310 3.061680 9 7 0 2.067616 7.504438 8.474067 10 7 0 -0.542092 9.411694 15.373052 11 6 0 4.520810 6.341016 1.156814 12 6 0 5.456266 7.929082 2.149096 13 6 0 4.961083 7.153325 4.512973 14 6 0 3.563050 6.915962 5.054279 15 6 0 2.450639 8.030455 4.956257 16 6 0 1.092888 7.559593 4.618167 17 6 0 0.153855 8.435480 4.211273 18 6 0 0.396555 9.854001 4.352500 19 6 0 1.686314 10.264946 4.332841 20 6 0 2.694031 9.394440 4.473588 21 6 0 3.120371 7.537290 6.307373 22 6 0 2.339075 6.871222 7.369662 23 6 0 1.068010 5.464941 8.880150 24 6 0 1.346577 6.719953 9.346404 25 6 0 0.942615 7.281771 10.650075 26 6 0 0.409534 6.470493 11.659726 27 6 0 0.023946 7.013126 12.874820 28 6 0 0.173836 8.386747 13.098889 29 6 0 0.711933 9.207141 12.101340 30 6 0 1.091909 8.653205 10.888973 31 6 0 -0.222007 8.953545 14.356608 32 1 0 4.140634 5.702619 0.372698 33 1 0 5.982628 8.833477 2.414504 34 1 0 0.856279 6.508187 4.715095 35 1 0 -0.442661 10.492057 4.624697 36 1 0 3.766533 8.309401 6.712128 37 1 0 0.510179 4.672865 9.357698 38 1 0 0.301775 5.402420 11.507350 39 1 0 -0.386502 6.377743 13.651157 40 1 0 0.828682 10.270458 12.277069 41 1 0 1.508979 9.282340 10.111931 42 1 0 5.361569 8.118965 4.807370 43 1 0 5.603859 6.362697 4.907907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229600 0.000000 3 F 5.949953 5.304368 0.000000 4 O 2.854370 4.919997 4.232109 0.000000 5 H 3.745911 5.077686 4.343621 0.978021 0.000000 6 N 7.611232 6.967263 4.048327 4.816691 4.108553 7 N 5.598108 5.954198 4.027635 2.744974 1.927819 8 N 5.648550 6.164427 2.987665 2.949730 2.510228 9 N 2.566247 5.587166 5.270905 4.211309 5.162763 10 N 9.354020 11.583053 12.165307 11.763926 12.726498 11 C 6.850073 6.452785 4.489066 4.014823 3.157244 12 C 6.914099 6.764520 3.023123 4.249067 3.759570 13 C 4.685747 6.135168 2.785779 2.416355 2.488765 14 C 3.358692 4.913137 2.985490 1.375152 1.905478 15 C 3.723763 3.689666 2.414871 2.490284 2.933898 16 C 3.612783 2.338418 3.611812 2.802062 3.142714 17 C 4.724128 1.343247 4.000297 4.126232 4.356219 18 C 5.641995 2.402799 3.561325 5.045000 5.309820 19 C 5.842705 3.592788 2.339821 4.874908 5.119867 20 C 5.124265 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872097 3.225229 2.398607 3.203457 22 C 1.742210 5.013676 4.638861 2.912927 3.868703 23 C 1.714175 6.005194 7.030215 4.523076 5.440804 24 C 2.542455 6.113919 6.597539 4.952418 5.915278 25 C 3.988951 7.097521 7.629332 6.409299 7.373516 26 C 4.704785 8.064075 8.977454 7.375121 8.331299 27 C 6.080030 9.111025 10.008649 8.709574 9.670552 28 C 6.765882 9.304372 9.874183 9.180375 10.144017 29 C 6.299481 8.491580 8.672713 8.434108 9.383625 30 C 4.982990 7.358932 7.467239 7.048847 7.997618 31 C 8.196651 10.546534 11.124756 10.608454 11.571505 32 H 7.363328 6.705787 5.453972 4.593744 3.651419 33 H 7.417267 7.261146 2.767646 4.940299 4.603870 34 H 3.020660 2.591157 4.493314 2.425173 2.778105 35 H 6.287154 2.660311 4.490245 6.026172 6.334290 36 H 3.732916 5.618053 2.995888 3.325778 4.055102 37 H 2.445762 6.606339 8.069456 5.293595 6.157237 38 H 4.432044 8.174261 9.334616 7.230858 8.160634 39 H 6.776564 9.925217 11.030110 9.501262 10.452807 40 H 7.123160 8.894868 8.797375 9.049817 9.978163 41 H 4.920534 6.859907 6.528998 6.602163 7.518888 42 H 5.269708 6.508432 2.254371 3.352143 3.524806 43 H 4.697711 6.961443 3.828023 2.595563 2.698121 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618409 6.149567 0.000000 10 N 15.665459 14.235331 13.682952 7.618674 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400112 12 C 1.323194 2.200122 1.340159 7.188082 14.596282 13 C 3.609606 2.432523 1.452940 4.917895 12.382507 14 C 4.478253 2.869542 2.437420 3.778569 11.382353 15 C 4.910333 3.726489 3.280989 3.577483 10.925835 16 C 5.525757 4.200923 4.192552 3.977575 11.034989 17 C 6.098516 5.142244 5.120003 4.764529 11.225981 18 C 6.359756 5.811029 5.489281 5.029931 11.069294 19 C 5.629101 5.334693 4.735782 4.991547 11.295135 20 C 4.744831 4.252476 3.528427 4.468594 11.369745 21 C 5.769967 4.327320 3.756563 2.409136 9.955580 22 C 7.077918 5.392148 5.045395 1.301677 8.877464 23 C 9.189877 7.256634 7.183228 2.307307 7.767050 24 C 9.292855 7.566019 7.256956 1.377057 6.865350 25 C 10.617959 8.979139 8.586938 2.459719 5.389568 26 C 11.798942 10.040425 9.745757 3.737205 4.831671 27 C 13.031117 11.342164 10.983384 4.876946 3.509230 28 C 13.200971 11.689027 11.194533 5.074825 2.595166 29 C 12.165524 10.800687 10.209789 4.230151 3.509775 30 C 10.840117 9.427252 8.869299 2.846654 4.832414 31 C 14.558295 13.094838 12.565362 6.476617 1.159962 32 H 2.151165 2.100233 3.131396 8.554306 16.146077 33 H 2.151143 3.228109 2.128609 7.335664 14.519996 34 H 5.849433 4.196165 4.458593 4.073049 11.134533 35 H 7.388209 6.890939 6.573334 5.481333 10.802972 36 H 6.017292 4.873336 4.030271 2.576570 9.736062 37 H 10.051684 8.035449 8.076283 3.350257 7.729700 38 H 11.845977 9.956121 9.789091 4.091146 5.632942 39 H 13.942456 12.180186 11.882169 5.839041 3.491990 40 H 12.478341 11.273560 10.588454 4.862988 3.493079 41 H 10.061593 8.801472 8.150096 2.481049 5.648276 42 H 3.934259 3.308037 2.069268 4.967136 12.172017 43 H 4.155995 2.792314 2.085212 5.150348 12.513526 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612584 1.517843 0.000000 15 C 4.644952 4.113906 2.695957 1.577707 0.000000 16 C 5.021607 5.027116 3.890893 2.589624 1.476314 17 C 5.725976 5.711793 4.984415 3.826514 2.448319 18 C 6.289908 5.844739 5.306064 4.376215 2.812313 19 C 5.789537 4.943434 4.520922 3.906187 2.442497 20 C 4.864309 3.896213 3.188051 2.689842 1.467196 21 C 5.469968 4.785516 2.599138 1.467057 1.586589 22 C 6.606101 6.171730 3.887825 2.619374 2.679700 23 C 8.505248 8.404514 6.089244 4.792492 4.887786 24 C 8.791401 8.375725 6.050993 4.834616 4.712723 25 C 10.188744 9.646693 7.336798 6.189784 5.937527 26 C 11.279650 10.865039 8.500526 7.333147 7.178864 27 C 12.569215 12.057787 9.711615 8.584612 8.344305 28 C 12.872231 12.165997 9.907422 8.852442 8.462460 29 C 11.937540 11.099067 8.936260 7.939738 7.447140 30 C 10.574427 9.795786 7.607465 6.570252 6.118095 31 C 14.267241 13.502431 11.269533 10.247524 9.816401 32 H 1.080243 3.137454 4.463134 4.870627 5.411462 33 H 3.151357 1.079550 2.875767 4.061974 4.424963 34 H 5.110587 5.455563 4.160105 2.758249 2.217531 35 H 7.341212 6.891646 6.352957 5.386902 3.813214 36 H 5.941800 4.880686 2.756763 2.175211 2.211893 37 H 9.280215 9.329022 7.030973 5.733317 5.866129 38 H 11.216720 10.978602 8.584645 7.387073 7.378414 39 H 13.423549 12.993921 10.616242 9.476020 9.294198 40 H 12.358495 11.378595 9.331369 8.420102 7.825768 41 H 9.895283 8.989945 6.913614 5.949689 5.388405 42 H 4.146629 2.666728 1.086057 2.177809 2.916079 43 H 3.904378 3.175906 1.092806 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727803 2.346114 1.339060 0.000000 21 C 2.639053 3.741738 4.075273 3.659973 2.644530 22 C 3.097993 4.146988 4.666221 4.600623 3.857443 23 C 4.748967 5.608760 6.341475 6.640810 6.123944 24 C 4.808906 5.543933 5.971924 6.149651 5.719515 25 C 6.040172 6.588729 6.824515 7.025657 6.758685 26 C 7.157979 7.707529 8.052568 8.349328 8.087581 27 C 8.343475 8.780490 8.991071 9.289951 9.131304 28 C 8.570384 8.887772 8.871401 9.091689 9.042270 29 C 7.671859 7.947331 7.782186 7.900502 7.883298 30 C 6.365454 6.746779 6.682134 6.777455 6.653825 31 C 9.925185 10.165505 10.063579 10.287729 10.313668 32 H 5.546270 6.172325 6.862282 6.520832 5.704341 33 H 5.512573 6.112395 6.000125 4.918072 3.920379 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477824 4.395636 4.394358 3.716513 2.708991 37 H 5.579955 6.385133 7.204796 7.609458 7.135616 38 H 7.262238 7.902788 8.427184 8.776940 8.434033 39 H 9.229316 9.676657 9.958041 10.307178 10.139917 40 H 8.128799 8.299374 7.947262 7.990390 8.071013 41 H 5.772558 6.113206 5.893669 5.864711 5.762623 42 H 4.309331 5.251267 5.279074 4.282278 2.975568 43 H 4.676042 5.872331 6.293940 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864871 3.588838 2.539533 1.475935 0.000000 26 C 6.093799 4.721055 3.028328 2.508334 1.400622 27 C 7.279695 5.973836 4.409573 3.779553 2.421903 28 C 7.451734 6.309446 5.209055 4.270207 2.794402 29 C 6.492999 5.522036 4.950446 3.765442 2.422073 30 C 5.133322 4.137201 3.768417 2.486331 1.400069 31 C 8.829919 7.727394 6.620128 5.705396 4.229606 32 H 6.295024 7.319069 9.048439 9.453525 10.878673 33 H 5.002703 6.455967 8.792331 8.602976 9.779271 34 H 2.953052 3.062222 4.298939 4.662001 5.985806 35 H 4.925164 5.327601 6.757432 6.302750 6.966355 36 H 1.085130 2.130340 4.480324 3.914325 4.953581 37 H 4.931787 3.482804 1.080098 2.211393 2.943405 38 H 6.288236 4.840292 2.737372 2.738100 2.162765 39 H 8.220333 6.865091 5.070633 4.653125 3.404455 40 H 6.954087 6.157819 5.889765 4.632829 3.404753 41 H 4.485136 3.744674 4.035377 2.679223 2.147707 42 H 2.758863 4.154236 6.485834 6.219343 7.373280 43 H 3.083161 4.120394 6.095786 6.160546 7.452810 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227532 13.597646 12.712148 11.339874 33 H 11.050665 12.175294 12.169540 11.034248 9.786126 34 H 6.959088 8.217594 8.618742 7.865227 6.540137 35 H 8.148057 8.965780 8.753532 7.673609 6.706522 36 H 6.255378 7.325712 7.328313 6.259403 4.971705 37 H 2.922487 4.252457 5.282287 5.303578 4.304221 38 H 1.084255 2.131088 3.384608 3.872590 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144454 1.083307 42 H 8.613647 9.736368 9.784354 8.718099 7.449921 43 H 8.519372 9.748342 10.033649 9.152446 7.834365 31 32 33 34 35 31 C 0.000000 32 H 15.005030 0.000000 33 H 13.458297 4.167036 0.000000 34 H 10.005061 5.503848 6.081048 0.000000 35 H 9.855242 7.875583 6.994296 4.191256 0.000000 36 H 8.646470 6.864666 4.863672 3.962586 5.180605 37 H 6.621890 9.745298 9.770687 5.004193 7.561229 38 H 4.582915 11.781657 11.257179 6.903979 8.592409 39 H 2.675720 14.045221 13.147579 9.023011 9.920066 40 H 2.676320 13.173771 11.220440 8.446235 7.760426 41 H 4.595836 10.704797 8.914336 6.103095 5.948281 42 H 11.093278 5.195742 2.573334 4.785474 6.273279 43 H 11.398735 4.810911 3.530620 4.753721 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591604 2.279625 0.000000 39 H 8.314393 4.705788 2.453750 0.000000 40 H 6.591304 6.321172 4.956600 4.303257 0.000000 41 H 4.195452 4.776372 4.296314 4.955366 2.475279 42 H 2.491689 7.491134 8.824447 10.690405 8.998467 43 H 3.228101 6.971495 8.519793 10.598541 9.611319 41 42 43 41 H 0.000000 42 H 6.658398 0.000000 43 H 7.237003 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259039 0.0643752 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9185175234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8843682087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000007 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001422 -0.000000183 -0.000000107 2 9 -0.000000245 -0.000001624 0.000000028 3 9 -0.000001185 0.000001155 -0.000000002 4 8 0.000001148 0.000000933 0.000000114 5 1 0.000001271 0.000000809 -0.000000201 6 7 -0.000000212 0.000002007 0.000000294 7 7 0.000000826 0.000001451 -0.000000318 8 7 0.000000125 0.000001921 0.000000042 9 7 0.000000123 -0.000000223 -0.000000120 10 7 -0.000001038 -0.000002006 -0.000000006 11 6 0.000000633 0.000001402 -0.000000218 12 6 0.000000115 0.000002131 -0.000000030 13 6 0.000000213 0.000001786 0.000000010 14 6 -0.000000098 0.000000167 -0.000000146 15 6 0.000000003 0.000000727 0.000000093 16 6 -0.000000082 -0.000000564 0.000000003 17 6 -0.000000515 -0.000001121 0.000000144 18 6 -0.000001117 -0.000000744 0.000000132 19 6 -0.000001675 -0.000000206 0.000000151 20 6 -0.000001089 0.000000393 0.000000105 21 6 0.000000119 0.000000615 -0.000000164 22 6 0.000000362 0.000000137 -0.000000016 23 6 0.000001198 -0.000000721 -0.000000080 24 6 0.000000424 -0.000000608 -0.000000008 25 6 0.000000209 -0.000000906 0.000000039 26 6 0.000000730 -0.000001170 -0.000000044 27 6 0.000000404 -0.000001443 -0.000000057 28 6 -0.000000478 -0.000001498 -0.000000002 29 6 -0.000000874 -0.000001150 0.000000049 30 6 -0.000000620 -0.000000801 0.000000067 31 6 -0.000000531 -0.000001629 0.000000291 32 1 0.000000977 0.000001430 -0.000000149 33 1 -0.000000704 0.000002398 0.000000041 34 1 0.000000583 -0.000000623 -0.000000057 35 1 -0.000001670 -0.000001317 0.000000170 36 1 -0.000000352 0.000000849 0.000000096 37 1 0.000001578 -0.000001049 -0.000000096 38 1 0.000001300 -0.000001340 -0.000000116 39 1 0.000000737 -0.000001779 -0.000000012 40 1 -0.000001499 -0.000000992 0.000000156 41 1 -0.000000929 -0.000000525 0.000000062 42 1 -0.000000324 0.000001910 -0.000000024 43 1 0.000000737 0.000002002 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000074 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.32D-10 DEPred=-3.09D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.83560371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40092 0.59908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 -0.00000 -0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 -0.00000 0.00000 0.00000 2.98144 R22 2.77234 -0.00000 0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 -0.00000 0.00000 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0.00000 0.00900 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D102 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 -0.00000 -0.00443 D105 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D108 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.119140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728594 5.240406 7.314385 2 9 0 -1.080635 8.017042 3.886934 3 9 0 3.943591 9.708307 4.068824 4 8 0 3.113806 5.632463 4.849654 5 1 0 3.281617 5.418360 3.910226 6 7 0 5.204513 7.488165 0.927175 7 7 0 4.348044 6.049859 2.433600 8 7 0 4.956680 7.084301 3.061669 9 7 0 2.067626 7.504433 8.474067 10 7 0 -0.542141 9.411703 15.373026 11 6 0 4.520786 6.341020 1.156801 12 6 0 5.456266 7.929070 2.149087 13 6 0 4.961084 7.153309 4.512962 14 6 0 3.563053 6.915954 5.054275 15 6 0 2.450652 8.030458 4.956268 16 6 0 1.092893 7.559609 4.618189 17 6 0 0.153863 8.435505 4.211308 18 6 0 0.396577 9.854023 4.352537 19 6 0 1.686339 10.264956 4.332867 20 6 0 2.694050 9.394442 4.473600 21 6 0 3.120389 7.537279 6.307375 22 6 0 2.339091 6.871214 7.369665 23 6 0 1.068030 5.464932 8.880156 24 6 0 1.346588 6.719947 9.346404 25 6 0 0.942616 7.281769 10.650071 26 6 0 0.409574 6.470485 11.659737 27 6 0 0.023974 7.013121 12.874826 28 6 0 0.173812 8.386751 13.098873 29 6 0 0.711872 9.207152 12.101309 30 6 0 1.091860 8.653212 10.888948 31 6 0 -0.222043 8.953552 14.356588 32 1 0 4.140599 5.702631 0.372683 33 1 0 5.982640 8.833457 2.414496 34 1 0 0.856276 6.508205 4.715116 35 1 0 -0.442631 10.492086 4.624745 36 1 0 3.766562 8.309382 6.712131 37 1 0 0.510199 4.672856 9.357705 38 1 0 0.301857 5.402406 11.507377 39 1 0 -0.386443 6.377733 13.651176 40 1 0 0.828580 10.270475 12.277023 41 1 0 1.508901 9.282351 10.111893 42 1 0 5.361580 8.118945 4.807360 43 1 0 5.603857 6.362675 4.907889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229616 0.000000 3 F 5.949959 5.304367 0.000000 4 O 2.854369 4.919997 4.232108 0.000000 5 H 3.745911 5.077690 4.343617 0.978021 0.000000 6 N 7.611234 6.967278 4.048322 4.816692 4.108554 7 N 5.598106 5.954204 4.027628 2.744974 1.927818 8 N 5.648547 6.164434 2.987662 2.949730 2.510228 9 N 2.566247 5.587137 5.270907 4.211310 5.162763 10 N 9.354018 11.582978 12.165309 11.763927 12.726497 11 C 6.850075 6.452797 4.489059 4.014823 3.157244 12 C 6.914098 6.764534 3.023122 4.249069 3.759571 13 C 4.685740 6.135170 2.785780 2.416355 2.488765 14 C 3.358690 4.913137 2.985491 1.375151 1.905477 15 C 3.723771 3.689666 2.414871 2.490285 2.933899 16 C 3.612795 2.338418 3.611812 2.802063 3.142718 17 C 4.724142 1.343247 4.000296 4.126232 4.356222 18 C 5.642010 2.402799 3.561325 5.045000 5.309822 19 C 5.842717 3.592788 2.339821 4.874907 5.119867 20 C 5.124273 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872095 3.225234 2.398608 3.203458 22 C 1.742210 5.013668 4.638865 2.912927 3.868703 23 C 1.714175 6.005188 7.030220 4.523075 5.440803 24 C 2.542454 6.113893 6.597543 4.952418 5.915277 25 C 3.988950 7.097478 7.629334 6.409298 7.373515 26 C 4.704784 8.064058 8.977457 7.375119 8.331298 27 C 6.080029 9.110994 10.008651 8.709573 9.670551 28 C 6.765881 9.304308 9.874185 9.180375 10.144015 29 C 6.299479 8.491490 8.672715 8.434108 9.383623 30 C 4.982988 7.358848 7.467241 7.048848 7.997616 31 C 8.196649 10.546463 11.124758 10.608455 11.571504 32 H 7.363331 6.705798 5.453963 4.593745 3.651420 33 H 7.417267 7.261161 2.767650 4.940301 4.603871 34 H 3.020670 2.591157 4.493313 2.425174 2.778110 35 H 6.287171 2.660311 4.490245 6.026173 6.334292 36 H 3.732912 5.618052 2.995897 3.325778 4.055102 37 H 2.445763 6.606335 8.069461 5.293594 6.157236 38 H 4.432043 8.174275 9.334618 7.230855 8.160633 39 H 6.776564 9.925203 11.030113 9.501261 10.452807 40 H 7.123159 8.894754 8.797377 9.049818 9.978161 41 H 4.920532 6.859797 6.529000 6.602164 7.518885 42 H 5.269700 6.508432 2.254373 3.352143 3.524805 43 H 4.697699 6.961444 3.828024 2.595564 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618409 6.149569 0.000000 10 N 15.665460 14.235332 13.682959 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400110 12 C 1.323194 2.200122 1.340159 7.188085 14.596290 13 C 3.609606 2.432523 1.452940 4.917900 12.382521 14 C 4.478255 2.869542 2.437420 3.778569 11.382355 15 C 4.910338 3.726490 3.280991 3.577473 10.925818 16 C 5.525767 4.200926 4.192556 3.977555 11.034950 17 C 6.098528 5.142248 5.120008 4.764504 11.225923 18 C 6.359767 5.811031 5.489285 5.029909 11.069238 19 C 5.629107 5.334692 4.735784 4.991533 11.295100 20 C 4.744834 4.252474 3.528427 4.468587 11.369728 21 C 5.769968 4.327319 3.756563 2.409137 9.955582 22 C 7.077920 5.392148 5.045395 1.301677 8.877464 23 C 9.189878 7.256632 7.183227 2.307307 7.767047 24 C 9.292855 7.566018 7.256956 1.377057 6.865349 25 C 10.617959 8.979139 8.586940 2.459719 5.389567 26 C 11.798941 10.040423 9.745754 3.737203 4.831671 27 C 13.031117 11.342163 10.983383 4.876944 3.509229 28 C 13.200971 11.689026 11.194538 5.074825 2.595166 29 C 12.165525 10.800687 10.209799 4.230154 3.509776 30 C 10.840118 9.427253 8.869307 2.846658 4.832414 31 C 14.558296 13.094838 12.565368 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146069 33 H 2.151143 3.228110 2.128609 7.335669 14.520009 34 H 5.849443 4.196170 4.458598 4.073027 11.134492 35 H 7.388220 6.890941 6.573338 5.481308 10.802902 36 H 6.017292 4.873335 4.030270 2.576576 9.736074 37 H 10.051685 8.035448 8.076282 3.350257 7.729695 38 H 11.845974 9.956117 9.789083 4.091141 5.632943 39 H 13.942455 12.180184 11.882166 5.839038 3.491989 40 H 12.478344 11.273562 10.588468 4.862992 3.493080 41 H 10.061595 8.801473 8.150109 2.481056 5.648277 42 H 3.934258 3.308037 2.069268 4.967141 12.172035 43 H 4.155994 2.792316 2.085212 5.150356 12.513551 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612586 1.517843 0.000000 15 C 4.644955 4.113911 2.695957 1.577707 0.000000 16 C 5.021615 5.027126 3.890894 2.589624 1.476315 17 C 5.725984 5.711805 4.984416 3.826514 2.448320 18 C 6.289914 5.844749 5.306065 4.376215 2.812313 19 C 5.789539 4.943441 4.520923 3.906188 2.442496 20 C 4.864309 3.896218 3.188051 2.689843 1.467196 21 C 5.469969 4.785518 2.599137 1.467057 1.586589 22 C 6.606101 6.171732 3.887824 2.619373 2.679697 23 C 8.505249 8.404515 6.089242 4.792491 4.887787 24 C 8.791400 8.375727 6.050996 4.834616 4.712716 25 C 10.188742 9.646697 7.336804 6.189785 5.937516 26 C 11.279649 10.865038 8.500523 7.333144 7.178859 27 C 12.569214 12.057788 9.711616 8.584611 8.344297 28 C 12.872229 12.166003 9.907433 8.852444 8.462444 29 C 11.937537 11.099077 8.936279 7.939742 7.447118 30 C 10.574424 9.795795 7.607483 6.570256 6.118074 31 C 14.267239 13.502438 11.269545 10.247526 9.816385 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061977 4.424970 34 H 5.110596 5.455573 4.160106 2.758248 2.217531 35 H 7.341218 6.891656 6.352957 5.386903 3.813214 36 H 5.941800 4.880687 2.756761 2.175211 2.211893 37 H 9.280215 9.329024 7.030971 5.733316 5.866131 38 H 11.216719 10.978596 8.584632 7.387067 7.378415 39 H 13.423548 12.993920 10.616238 9.476018 9.294193 40 H 12.358492 11.378609 9.331396 8.420109 7.825742 41 H 9.895279 8.989958 6.913640 5.949696 5.388376 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904379 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639051 3.741736 4.075273 3.659973 2.644532 22 C 3.097986 4.146981 4.666217 4.600621 3.857443 23 C 4.748963 5.608756 6.341475 6.640811 6.123947 24 C 4.808889 5.543911 5.971907 6.149641 5.719510 25 C 6.040147 6.588695 6.824484 7.025638 6.758675 26 C 7.157969 7.707515 8.052557 8.349322 8.087578 27 C 8.343458 8.780467 8.991050 9.289939 9.131297 28 C 8.570349 8.887722 8.871354 9.091659 9.042255 29 C 7.671809 7.947259 7.782116 7.900458 7.883276 30 C 6.365405 6.746711 6.682068 6.777413 6.653805 31 C 9.925147 10.165450 10.063527 10.287696 10.313652 32 H 5.546278 6.172334 6.862287 6.520833 5.704340 33 H 5.512584 6.112410 6.000138 4.918083 3.920388 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477824 4.395636 4.394360 3.716516 2.708995 37 H 5.579954 6.385132 7.204798 7.609461 7.135619 38 H 7.262243 7.902799 8.427195 8.776947 8.434036 39 H 9.229308 9.676646 9.958032 10.307173 10.139915 40 H 8.128738 8.299284 7.947171 7.990331 8.070986 41 H 5.772494 6.113116 5.893578 5.864652 5.762594 42 H 4.309330 5.251267 5.279073 4.282277 2.975567 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493004 5.522038 4.950443 3.765442 2.422073 30 C 5.133327 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727394 6.620126 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453523 10.878670 33 H 5.002706 6.455971 8.792333 8.602980 9.779278 34 H 2.953048 3.062213 4.298932 4.661982 5.985778 35 H 4.925164 5.327596 6.757432 6.302730 6.966319 36 H 1.085130 2.130340 4.480324 3.914329 4.953587 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288230 4.840287 2.737375 2.738098 2.162765 39 H 8.220330 6.865088 5.070634 4.653125 3.404455 40 H 6.954095 6.157822 5.889761 4.632829 3.404753 41 H 4.485145 3.744678 4.035373 2.679222 2.147707 42 H 2.758861 4.154236 6.485832 6.219346 7.373287 43 H 3.083159 4.120394 6.095783 6.160552 7.452821 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227530 13.597640 12.712140 11.339866 33 H 11.050665 12.175296 12.169550 11.034265 9.786141 34 H 6.959075 8.217574 8.618705 7.865177 6.540088 35 H 8.148045 8.965755 8.753473 7.673522 6.706442 36 H 6.255375 7.325713 7.328323 6.259422 4.971725 37 H 2.922490 4.252457 5.282283 5.303572 4.304215 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613643 9.736369 9.784367 8.718123 7.449943 43 H 8.519369 9.748346 10.033668 9.152478 7.834395 31 32 33 34 35 31 C 0.000000 32 H 15.005023 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005022 5.503858 6.081058 0.000000 35 H 9.855177 7.875589 6.994309 4.191257 0.000000 36 H 8.646482 6.864667 4.863674 3.962584 5.180606 37 H 6.621885 9.745299 9.770689 5.004189 7.561232 38 H 4.582915 11.781659 11.257171 6.903983 8.592423 39 H 2.675720 14.045221 13.147577 9.023001 9.920056 40 H 2.676319 13.173760 11.220463 8.446175 7.760312 41 H 4.595836 10.704786 8.914358 6.103033 5.948170 42 H 11.093293 5.195741 2.573334 4.785474 6.273277 43 H 11.398757 4.810912 3.530617 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591591 2.279636 0.000000 39 H 8.314389 4.705791 2.453751 0.000000 40 H 6.591331 6.321164 4.956601 4.303257 0.000000 41 H 4.195484 4.776364 4.296313 4.955367 2.475280 42 H 2.491686 7.491132 8.824432 10.690400 8.998501 43 H 3.228097 6.971492 8.519775 10.598537 9.611363 41 42 43 41 H 0.000000 42 H 6.658432 0.000000 43 H 7.237046 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259048 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9191012011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8849518723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000008 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2012 732. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001283 -0.000000263 -0.000000129 2 9 -0.000000269 -0.000001644 0.000000057 3 9 -0.000001109 0.000001178 0.000000034 4 8 0.000001098 0.000000730 -0.000000072 5 1 0.000001213 0.000000784 -0.000000142 6 7 0.000000009 0.000002008 0.000000003 7 7 0.000000798 0.000001466 -0.000000144 8 7 0.000000234 0.000001802 -0.000000026 9 7 0.000000094 -0.000000151 -0.000000017 10 7 -0.000000958 -0.000001967 0.000000089 11 6 0.000000609 0.000001567 -0.000000088 12 6 -0.000000177 0.000002083 0.000000009 13 6 0.000000245 0.000001726 -0.000000040 14 6 0.000000199 0.000000638 -0.000000112 15 6 -0.000000186 0.000000343 0.000000035 16 6 0.000000013 -0.000000511 0.000000038 17 6 -0.000000513 -0.000000995 0.000000053 18 6 -0.000001294 -0.000000829 0.000000156 19 6 -0.000001594 -0.000000080 0.000000125 20 6 -0.000001070 0.000000361 0.000000127 21 6 0.000000062 0.000000564 -0.000000008 22 6 0.000000398 0.000000106 -0.000000012 23 6 0.000001237 -0.000000736 -0.000000105 24 6 0.000000469 -0.000000572 -0.000000046 25 6 0.000000198 -0.000000886 0.000000013 26 6 0.000000701 -0.000001222 -0.000000049 27 6 0.000000375 -0.000001462 -0.000000017 28 6 -0.000000408 -0.000001440 0.000000040 29 6 -0.000000872 -0.000001097 0.000000137 30 6 -0.000000585 -0.000000825 0.000000045 31 6 -0.000000670 -0.000001706 0.000000118 32 1 0.000001003 0.000001443 -0.000000128 33 1 -0.000000738 0.000002379 0.000000035 34 1 0.000000588 -0.000000606 -0.000000053 35 1 -0.000001622 -0.000001341 0.000000172 36 1 -0.000000378 0.000000908 0.000000045 37 1 0.000001630 -0.000001044 -0.000000131 38 1 0.000001243 -0.000001287 -0.000000114 39 1 0.000000706 -0.000001773 -0.000000043 40 1 -0.000001437 -0.000001027 0.000000161 41 1 -0.000000896 -0.000000529 0.000000085 42 1 -0.000000326 0.000001891 -0.000000005 43 1 0.000000695 0.000002015 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000026 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities 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= 1.05D-11 DEPred=-4.12D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.07063597D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98144 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 -0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 -0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 -0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 -0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A21 1.97555 0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A25 2.11333 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.106564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728596 5.240407 7.314384 2 9 0 -1.080641 8.017036 3.886950 3 9 0 3.943582 9.708306 4.068809 4 8 0 3.113810 5.632462 4.849654 5 1 0 3.281618 5.418360 3.910226 6 7 0 5.204520 7.488165 0.927174 7 7 0 4.348041 6.049864 2.433597 8 7 0 4.956682 7.084303 3.061667 9 7 0 2.067630 7.504433 8.474067 10 7 0 -0.542148 9.411706 15.373021 11 6 0 4.520787 6.341023 1.156799 12 6 0 5.456274 7.929068 2.149085 13 6 0 4.961085 7.153312 4.512960 14 6 0 3.563055 6.915954 5.054273 15 6 0 2.450652 8.030455 4.956266 16 6 0 1.092892 7.559604 4.618191 17 6 0 0.153858 8.435500 4.211318 18 6 0 0.396571 9.854018 4.352551 19 6 0 1.686332 10.264952 4.332874 20 6 0 2.694046 9.394440 4.473598 21 6 0 3.120391 7.537280 6.307374 22 6 0 2.339095 6.871214 7.369665 23 6 0 1.068032 5.464932 8.880155 24 6 0 1.346591 6.719947 9.346404 25 6 0 0.942619 7.281769 10.650070 26 6 0 0.409565 6.470488 11.659732 27 6 0 0.023962 7.013124 12.874820 28 6 0 0.173811 8.386753 13.098871 29 6 0 0.711882 9.207151 12.101311 30 6 0 1.091872 8.653211 10.888950 31 6 0 -0.222047 8.953555 14.356584 32 1 0 4.140597 5.702635 0.372681 33 1 0 5.982652 8.833454 2.414494 34 1 0 0.856278 6.508199 4.715116 35 1 0 -0.442637 10.492078 4.624768 36 1 0 3.766562 8.309384 6.712129 37 1 0 0.510200 4.672857 9.357704 38 1 0 0.301839 5.402410 11.507369 39 1 0 -0.386464 6.377739 13.651166 40 1 0 0.828598 10.270473 12.277027 41 1 0 1.508922 9.282348 10.111899 42 1 0 5.361578 8.118949 4.807358 43 1 0 5.603860 6.362680 4.907888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229606 0.000000 3 F 5.949962 5.304364 0.000000 4 O 2.854368 4.920001 4.232109 0.000000 5 H 3.745910 5.077692 4.343614 0.978021 0.000000 6 N 7.611237 6.967297 4.048316 4.816696 4.108557 7 N 5.598106 5.954207 4.027618 2.744974 1.927819 8 N 5.648548 6.164442 2.987658 2.949731 2.510230 9 N 2.566247 5.587129 5.270915 4.211310 5.162762 10 N 9.354018 11.582958 12.165318 11.763927 12.726496 11 C 6.850076 6.452808 4.489049 4.014825 3.157246 12 C 6.914101 6.764552 3.023121 4.249072 3.759575 13 C 4.685741 6.135174 2.785782 2.416355 2.488766 14 C 3.358690 4.913138 2.985493 1.375151 1.905477 15 C 3.723768 3.689667 2.414872 2.490284 2.933896 16 C 3.612790 2.338419 3.611811 2.802063 3.142716 17 C 4.724133 1.343247 4.000294 4.126234 4.356223 18 C 5.641999 2.402799 3.561324 5.045001 5.309823 19 C 5.842709 3.592787 2.339821 4.874907 5.119866 20 C 5.124271 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872092 3.225239 2.398608 3.203457 22 C 1.742210 5.013661 4.638870 2.912927 3.868702 23 C 1.714175 6.005174 7.030224 4.523075 5.440803 24 C 2.542454 6.113880 6.597549 4.952418 5.915276 25 C 3.988950 7.097463 7.629341 6.409298 7.373514 26 C 4.704784 8.064035 8.977464 7.375120 8.331298 27 C 6.080029 9.110971 10.008658 8.709573 9.670550 28 C 6.765880 9.304291 9.874193 9.180375 10.144014 29 C 6.299479 8.491480 8.672723 8.434108 9.383622 30 C 4.982988 7.358841 7.467249 7.048848 7.997615 31 C 8.196649 10.546444 11.124766 10.608454 11.571503 32 H 7.363331 6.705808 5.453951 4.593747 3.651422 33 H 7.417271 7.261182 2.767658 4.940304 4.603875 34 H 3.020667 2.591158 4.493312 2.425174 2.778106 35 H 6.287157 2.660312 4.490245 6.026172 6.334293 36 H 3.732913 5.618049 2.995906 3.325779 4.055102 37 H 2.445763 6.606319 8.069465 5.293594 6.157236 38 H 4.432043 8.174247 9.334624 7.230856 8.160633 39 H 6.776563 9.925175 11.030120 9.501262 10.452807 40 H 7.123159 8.894750 8.797386 9.049818 9.978160 41 H 4.920532 6.859799 6.529008 6.602163 7.518884 42 H 5.269701 6.508434 2.254378 3.352144 3.524807 43 H 4.697701 6.961448 3.828027 2.595565 2.698125 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618407 6.149569 0.000000 10 N 15.665463 14.235330 13.682960 7.618675 0.000000 11 C 1.355047 1.320920 2.090692 7.804736 15.400110 12 C 1.323194 2.200122 1.340159 7.188088 14.596293 13 C 3.609606 2.432523 1.452940 4.917899 12.382522 14 C 4.478257 2.869540 2.437420 3.778569 11.382356 15 C 4.910342 3.726484 3.280990 3.577474 10.925818 16 C 5.525776 4.200923 4.192559 3.977554 11.034945 17 C 6.098544 5.142249 5.120015 4.764497 11.225908 18 C 6.359784 5.811032 5.489291 5.029899 11.069218 19 C 5.629120 5.334690 4.735788 4.991526 11.295088 20 C 4.744838 4.252468 3.528428 4.468588 11.369727 21 C 5.769971 4.327317 3.756563 2.409137 9.955583 22 C 7.077922 5.392146 5.045395 1.301677 8.877465 23 C 9.189881 7.256632 7.183228 2.307307 7.767047 24 C 9.292858 7.566016 7.256957 1.377057 6.865349 25 C 10.617962 8.979137 8.586941 2.459719 5.389567 26 C 11.798944 10.040423 9.745756 3.737203 4.831670 27 C 13.031120 11.342162 10.983385 4.876945 3.509229 28 C 13.200974 11.689025 11.194538 5.074825 2.595166 29 C 12.165527 10.800685 10.209798 4.230154 3.509776 30 C 10.840120 9.427250 8.869306 2.846657 4.832414 31 C 14.558298 13.094836 12.565368 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146069 33 H 2.151142 3.228109 2.128609 7.335674 14.520015 34 H 5.849449 4.196166 4.458599 4.073029 11.134491 35 H 7.388239 6.890942 6.573344 5.481292 10.802873 36 H 6.017294 4.873333 4.030270 2.576575 9.736075 37 H 10.051688 8.035448 8.076283 3.350258 7.729694 38 H 11.845978 9.956118 9.789086 4.091142 5.632942 39 H 13.942458 12.180184 11.882169 5.839039 3.491988 40 H 12.478345 11.273559 10.588466 4.862991 3.493080 41 H 10.061596 8.801470 8.150106 2.481055 5.648277 42 H 3.934258 3.308037 2.069268 4.967140 12.172036 43 H 4.155993 2.792320 2.085213 5.150355 12.513553 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644953 4.113917 2.695956 1.577706 0.000000 16 C 5.021617 5.027135 3.890895 2.589624 1.476315 17 C 5.725992 5.711820 4.984419 3.826515 2.448320 18 C 6.289922 5.844766 5.306066 4.376215 2.812313 19 C 5.789543 4.943455 4.520923 3.906186 2.442495 20 C 4.864308 3.896226 3.188052 2.689842 1.467197 21 C 5.469969 4.785521 2.599136 1.467058 1.586589 22 C 6.606102 6.171735 3.887824 2.619373 2.679697 23 C 8.505250 8.404519 6.089243 4.792491 4.887785 24 C 8.791401 8.375731 6.050996 4.834616 4.712716 25 C 10.188743 9.646700 7.336804 6.189785 5.937516 26 C 11.279651 10.865042 8.500526 7.333146 7.178857 27 C 12.569215 12.057792 9.711618 8.584612 8.344296 28 C 12.872229 12.166006 9.907433 8.852444 8.462444 29 C 11.937537 11.099078 8.936277 7.939742 7.447120 30 C 10.574424 9.795797 7.607480 6.570256 6.118076 31 C 14.267239 13.502441 11.269546 10.247526 9.816384 32 H 1.080243 3.137454 4.463135 4.870627 5.411461 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110596 5.455580 4.160106 2.758248 2.217531 35 H 7.341228 6.891674 6.352958 5.386901 3.813214 36 H 5.941800 4.880690 2.756761 2.175212 2.211894 37 H 9.280217 9.329027 7.030972 5.733316 5.866129 38 H 11.216721 10.978601 8.584637 7.387069 7.378412 39 H 13.423549 12.993925 10.616243 9.476019 9.294191 40 H 12.358491 11.378610 9.331392 8.420108 7.825745 41 H 9.895279 8.989959 6.913635 5.949694 5.388380 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904380 3.175901 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639051 3.741733 4.075267 3.659969 2.644532 22 C 3.097985 4.146975 4.666208 4.600615 3.857443 23 C 4.748958 5.608745 6.341461 6.640802 6.123945 24 C 4.808886 5.543901 5.971893 6.149631 5.719509 25 C 6.040144 6.588684 6.824469 7.025628 6.758675 26 C 7.157961 7.707498 8.052536 8.349308 8.087576 27 C 8.343451 8.780449 8.991028 9.289924 9.131295 28 C 8.570345 8.887709 8.871336 9.091647 9.042254 29 C 7.671810 7.947252 7.782103 7.900450 7.883277 30 C 6.365407 6.746706 6.682058 6.777406 6.653806 31 C 9.925143 10.165436 10.063508 10.287683 10.313651 32 H 5.546278 6.172340 6.862294 6.520835 5.704336 33 H 5.512597 6.112429 6.000160 4.918103 3.920401 34 H 1.082050 2.112272 3.396659 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477823 4.395633 4.394353 3.716511 2.708996 37 H 5.579948 6.385119 7.204783 7.609450 7.135616 38 H 7.262233 7.902777 8.427171 8.776931 8.434032 39 H 9.229298 9.676624 9.958007 10.307157 10.139911 40 H 8.128741 8.299281 7.947163 7.990326 8.070988 41 H 5.772500 6.113117 5.893574 5.864649 5.762597 42 H 4.309331 5.251268 5.279073 4.282277 2.975567 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779553 2.421902 28 C 7.451736 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829921 7.727395 6.620126 5.705395 4.229605 32 H 6.295024 7.319069 9.048441 9.453523 10.878670 33 H 5.002711 6.455975 8.792337 8.602984 9.779283 34 H 2.953050 3.062214 4.298930 4.661982 5.985779 35 H 4.925156 5.327583 6.757413 6.302710 6.966296 36 H 1.085130 2.130340 4.480324 3.914329 4.953587 37 H 4.931787 3.482804 1.080098 2.211393 2.943403 38 H 6.288232 4.840289 2.737374 2.738099 2.162765 39 H 8.220332 6.865089 5.070633 4.653124 3.404455 40 H 6.954093 6.157821 5.889761 4.632829 3.404753 41 H 4.485143 3.744677 4.035374 2.679223 2.147707 42 H 2.758860 4.154235 6.485832 6.219346 7.373287 43 H 3.083159 4.120394 6.095785 6.160552 7.452821 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227530 13.597639 12.712139 11.339865 33 H 11.050671 12.175303 12.169556 11.034268 9.786145 34 H 6.959071 8.217571 8.618705 7.865181 6.540093 35 H 8.148016 8.965723 8.753446 7.673503 6.706425 36 H 6.255378 7.325715 7.328323 6.259420 4.971722 37 H 2.922489 4.252456 5.282283 5.303572 4.304216 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736372 9.784367 8.718119 7.449939 43 H 8.519374 9.748350 10.033669 9.152475 7.834391 31 32 33 34 35 31 C 0.000000 32 H 15.005022 0.000000 33 H 13.458314 4.167036 0.000000 34 H 10.005022 5.503856 6.081068 0.000000 35 H 9.855149 7.875598 6.994332 4.191257 0.000000 36 H 8.646482 6.864666 4.863678 3.962585 5.180596 37 H 6.621885 9.745300 9.770694 5.004185 7.561211 38 H 4.582915 11.781659 11.257179 6.903976 8.592390 39 H 2.675720 14.045221 13.147585 9.022994 9.920021 40 H 2.676319 13.173759 11.220466 8.446181 7.760298 41 H 4.595836 10.704786 8.914360 6.103042 5.948162 42 H 11.093293 5.195741 2.573334 4.785474 6.273276 43 H 11.398758 4.810915 3.530612 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591596 2.279632 0.000000 39 H 8.314392 4.705789 2.453751 0.000000 40 H 6.591327 6.321166 4.956601 4.303257 0.000000 41 H 4.195478 4.776365 4.296313 4.955367 2.475280 42 H 2.491685 7.491133 8.824438 10.690405 8.998495 43 H 3.228096 6.971494 8.519783 10.598544 9.611357 41 42 43 41 H 0.000000 42 H 6.658425 0.000000 43 H 7.237038 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259050 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9192891079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8851397746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000012 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000000324 -0.000000158 2 9 -0.000000248 -0.000001677 0.000000018 3 9 -0.000001286 0.000001085 0.000000168 4 8 0.000001145 0.000000658 -0.000000204 5 1 0.000001209 0.000000802 -0.000000053 6 7 0.000000083 0.000002059 -0.000000077 7 7 0.000000941 0.000001373 -0.000000081 8 7 0.000000210 0.000001784 -0.000000174 9 7 -0.000000007 -0.000000114 -0.000000018 10 7 -0.000000933 -0.000001902 0.000000211 11 6 0.000000515 0.000001585 0.000000054 12 6 -0.000000278 0.000002110 0.000000088 13 6 0.000000179 0.000001718 -0.000000104 14 6 0.000000255 0.000000658 -0.000000091 15 6 -0.000000143 0.000000515 0.000000033 16 6 -0.000000051 -0.000000458 0.000000071 17 6 -0.000000546 -0.000001011 0.000000096 18 6 -0.000001277 -0.000000871 0.000000100 19 6 -0.000001428 -0.000000168 0.000000073 20 6 -0.000001017 0.000000484 0.000000128 21 6 0.000000104 0.000000530 0.000000006 22 6 0.000000366 0.000000062 0.000000002 23 6 0.000001304 -0.000000693 -0.000000143 24 6 0.000000484 -0.000000553 -0.000000021 25 6 0.000000184 -0.000000812 -0.000000034 26 6 0.000000696 -0.000001233 -0.000000063 27 6 0.000000392 -0.000001314 0.000000110 28 6 -0.000000389 -0.000001445 0.000000117 29 6 -0.000000945 -0.000001116 0.000000211 30 6 -0.000000598 -0.000000874 0.000000036 31 6 -0.000000683 -0.000001861 -0.000000153 32 1 0.000001006 0.000001438 -0.000000130 33 1 -0.000000736 0.000002387 0.000000036 34 1 0.000000576 -0.000000619 -0.000000049 35 1 -0.000001646 -0.000001310 0.000000160 36 1 -0.000000388 0.000000891 0.000000016 37 1 0.000001656 -0.000001052 -0.000000138 38 1 0.000001309 -0.000001301 -0.000000086 39 1 0.000000785 -0.000001775 -0.000000050 40 1 -0.000001483 -0.000001042 0.000000125 41 1 -0.000000943 -0.000000526 0.000000059 42 1 -0.000000323 0.000001901 -0.000000008 43 1 0.000000690 0.000002013 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000066 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities 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= -1.36D-11 DEPred=-2.11D-12 R= 6.48D+00 Trust test= 6.48D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.74300782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11591 0.88409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 -0.00000 0.00000 2.50047 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 0.00000 -0.00000 2.05235 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 -0.00000 0.00000 2.98143 R22 2.77234 0.00000 -0.00000 0.00000 -0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 -0.00000 0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.502655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728601 5.240403 7.314386 2 9 0 -1.080637 8.017045 3.886952 3 9 0 3.943591 9.708305 4.068818 4 8 0 3.113807 5.632462 4.849653 5 1 0 3.281615 5.418360 3.910224 6 7 0 5.204512 7.488166 0.927172 7 7 0 4.348038 6.049862 2.433595 8 7 0 4.956679 7.084300 3.061665 9 7 0 2.067631 7.504432 8.474067 10 7 0 -0.542157 9.411708 15.373017 11 6 0 4.520780 6.341023 1.156797 12 6 0 5.456268 7.929068 2.149083 13 6 0 4.961086 7.153307 4.512958 14 6 0 3.563055 6.915952 5.054274 15 6 0 2.450655 8.030456 4.956270 16 6 0 1.092894 7.559609 4.618196 17 6 0 0.153862 8.435507 4.211321 18 6 0 0.396579 9.854025 4.352552 19 6 0 1.686341 10.264956 4.332876 20 6 0 2.694052 9.394441 4.473602 21 6 0 3.120395 7.537277 6.307375 22 6 0 2.339098 6.871212 7.369666 23 6 0 1.068036 5.464930 8.880157 24 6 0 1.346593 6.719946 9.346405 25 6 0 0.942618 7.281768 10.650069 26 6 0 0.409576 6.470485 11.659737 27 6 0 0.023972 7.013122 12.874823 28 6 0 0.173806 8.386753 13.098868 29 6 0 0.711865 9.207153 12.101303 30 6 0 1.091857 8.653212 10.888944 31 6 0 -0.222054 8.953556 14.356581 32 1 0 4.140589 5.702636 0.372679 33 1 0 5.982646 8.833453 2.414492 34 1 0 0.856276 6.508205 4.715122 35 1 0 -0.442627 10.492087 4.624766 36 1 0 3.766569 8.309378 6.712130 37 1 0 0.510205 4.672854 9.357706 38 1 0 0.301863 5.402405 11.507378 39 1 0 -0.386445 6.377735 13.651174 40 1 0 0.828570 10.270477 12.277015 41 1 0 1.508898 9.282352 10.111889 42 1 0 5.361582 8.118942 4.807357 43 1 0 5.603859 6.362672 4.907884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229614 0.000000 3 F 5.949961 5.304366 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745911 5.077691 4.343616 0.978021 0.000000 6 N 7.611235 6.967289 4.048318 4.816694 4.108555 7 N 5.598106 5.954206 4.027622 2.744974 1.927818 8 N 5.648547 6.164438 2.987659 2.949731 2.510229 9 N 2.566247 5.587127 5.270911 4.211310 5.162763 10 N 9.354018 11.582950 12.165312 11.763927 12.726496 11 C 6.850076 6.452803 4.489054 4.014824 3.157245 12 C 6.914100 6.764544 3.023121 4.249070 3.759573 13 C 4.685740 6.135172 2.785780 2.416355 2.488765 14 C 3.358689 4.913137 2.985493 1.375151 1.905477 15 C 3.723771 3.689667 2.414872 2.490284 2.933898 16 C 3.612794 2.338419 3.611812 2.802063 3.142717 17 C 4.724140 1.343247 4.000295 4.126233 4.356222 18 C 5.642007 2.402799 3.561325 5.045001 5.309822 19 C 5.842715 3.592787 2.339821 4.874907 5.119867 20 C 5.124274 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872093 3.225237 2.398608 3.203457 22 C 1.742210 5.013663 4.638868 2.912927 3.868703 23 C 1.714175 6.005179 7.030222 4.523075 5.440803 24 C 2.542454 6.113880 6.597546 4.952418 5.915277 25 C 3.988950 7.097460 7.629337 6.409299 7.373515 26 C 4.704784 8.064041 8.977460 7.375120 8.331298 27 C 6.080029 9.110974 10.008654 8.709573 9.670551 28 C 6.765880 9.304284 9.874188 9.180375 10.144014 29 C 6.299479 8.491465 8.672717 8.434108 9.383622 30 C 4.982988 7.358826 7.467243 7.048848 7.997615 31 C 8.196649 10.546437 11.124761 10.608455 11.571503 32 H 7.363332 6.705804 5.453956 4.593746 3.651421 33 H 7.417268 7.261173 2.767654 4.940302 4.603873 34 H 3.020670 2.591158 4.493313 2.425174 2.778109 35 H 6.287167 2.660311 4.490245 6.026173 6.334293 36 H 3.732912 5.618051 2.995903 3.325779 4.055102 37 H 2.445763 6.606325 8.069463 5.293594 6.157236 38 H 4.432043 8.174261 9.334620 7.230855 8.160633 39 H 6.776564 9.925183 11.030115 9.501262 10.452807 40 H 7.123158 8.894728 8.797380 9.049818 9.978160 41 H 4.920532 6.859776 6.529002 6.602163 7.518884 42 H 5.269699 6.508433 2.254376 3.352143 3.524806 43 H 4.697698 6.961446 3.828026 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618408 6.149569 0.000000 10 N 15.665461 14.235331 13.682961 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400109 12 C 1.323194 2.200122 1.340159 7.188087 14.596292 13 C 3.609606 2.432523 1.452940 4.917901 12.382525 14 C 4.478256 2.869541 2.437420 3.778570 11.382356 15 C 4.910340 3.726487 3.280991 3.577472 10.925813 16 C 5.525773 4.200926 4.192558 3.977550 11.034938 17 C 6.098537 5.142249 5.120012 4.764495 11.225902 18 C 6.359775 5.811031 5.489288 5.029899 11.069215 19 C 5.629113 5.334690 4.735785 4.991527 11.295085 20 C 4.744835 4.252471 3.528427 4.468585 11.369723 21 C 5.769970 4.327318 3.756563 2.409137 9.955583 22 C 7.077921 5.392147 5.045395 1.301677 8.877464 23 C 9.189880 7.256632 7.183227 2.307307 7.767047 24 C 9.292856 7.566017 7.256957 1.377057 6.865349 25 C 10.617960 8.979138 8.586941 2.459719 5.389567 26 C 11.798942 10.040423 9.745755 3.737203 4.831670 27 C 13.031118 11.342163 10.983385 4.876944 3.509229 28 C 13.200972 11.689026 11.194539 5.074825 2.595166 29 C 12.165526 10.800686 10.209800 4.230155 3.509776 30 C 10.840119 9.427251 8.869308 2.846658 4.832414 31 C 14.558297 13.094837 12.565369 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146067 33 H 2.151142 3.228109 2.128609 7.335672 14.520014 34 H 5.849448 4.196169 4.458599 4.073023 11.134482 35 H 7.388229 6.890941 6.573341 5.481295 10.802871 36 H 6.017293 4.873334 4.030270 2.576577 9.736078 37 H 10.051687 8.035448 8.076282 3.350257 7.729694 38 H 11.845975 9.956117 9.789084 4.091141 5.632942 39 H 13.942456 12.180184 11.882167 5.839038 3.491988 40 H 12.478344 11.273560 10.588470 4.862993 3.493080 41 H 10.061595 8.801471 8.150109 2.481057 5.648277 42 H 3.934258 3.308037 2.069268 4.967142 12.172040 43 H 4.155993 2.792318 2.085212 5.150358 12.513558 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612588 1.517844 0.000000 15 C 4.644954 4.113914 2.695956 1.577707 0.000000 16 C 5.021617 5.027131 3.890895 2.589624 1.476315 17 C 5.725989 5.711813 4.984418 3.826514 2.448320 18 C 6.289918 5.844758 5.306065 4.376215 2.812313 19 C 5.789540 4.943448 4.520923 3.906187 2.442496 20 C 4.864308 3.896222 3.188051 2.689843 1.467196 21 C 5.469969 4.785520 2.599136 1.467057 1.586589 22 C 6.606102 6.171734 3.887824 2.619373 2.679697 23 C 8.505249 8.404517 6.089242 4.792491 4.887785 24 C 8.791400 8.375729 6.050997 4.834616 4.712714 25 C 10.188742 9.646699 7.336805 6.189785 5.937513 26 C 11.279650 10.865040 8.500525 7.333145 7.178856 27 C 12.569214 12.057790 9.711618 8.584611 8.344294 28 C 12.872228 12.166005 9.907436 8.852444 8.462440 29 C 11.937536 11.099079 8.936282 7.939743 7.447114 30 C 10.574423 9.795797 7.607486 6.570257 6.118070 31 C 14.267238 13.502441 11.269549 10.247526 9.816380 32 H 1.080243 3.137454 4.463135 4.870627 5.411463 33 H 3.151358 1.079550 2.875767 4.061979 4.424975 34 H 5.110598 5.455578 4.160106 2.758248 2.217531 35 H 7.341223 6.891665 6.352958 5.386902 3.813214 36 H 5.941800 4.880688 2.756761 2.175211 2.211894 37 H 9.280216 9.329025 7.030972 5.733316 5.866130 38 H 11.216720 10.978598 8.584633 7.387067 7.378413 39 H 13.423548 12.993922 10.616241 9.476018 9.294190 40 H 12.358490 11.378611 9.331399 8.420110 7.825737 41 H 9.895278 8.989960 6.913643 5.949696 5.388372 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175903 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741734 4.075270 3.659971 2.644532 22 C 3.097984 4.146977 4.666212 4.600618 3.857443 23 C 4.748959 5.608749 6.341468 6.640807 6.123946 24 C 4.808883 5.543901 5.971896 6.149634 5.719508 25 C 6.040139 6.588682 6.824470 7.025629 6.758672 26 C 7.157962 7.707502 8.052543 8.349313 8.087575 27 C 8.343449 8.780451 8.991033 9.289928 9.131293 28 C 8.570338 8.887703 8.871334 9.091646 9.042250 29 C 7.671798 7.947240 7.782095 7.900444 7.883271 30 C 6.365395 6.746694 6.682049 6.777400 6.653800 31 C 9.925136 10.165430 10.063505 10.287681 10.313647 32 H 5.546279 6.172337 6.862291 6.520833 5.704338 33 H 5.512591 6.112420 6.000149 4.918093 3.920394 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477823 4.395635 4.394357 3.716515 2.708996 37 H 5.579950 6.385124 7.204790 7.609456 7.135618 38 H 7.262238 7.902788 8.427184 8.776939 8.434034 39 H 9.229299 9.676630 9.958016 10.307163 10.139911 40 H 8.128726 8.299263 7.947148 7.990316 8.070980 41 H 5.772484 6.113098 5.893558 5.864639 5.762589 42 H 4.309330 5.251268 5.279073 4.282277 2.975567 43 H 4.676043 5.872334 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721053 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409572 3.779553 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522038 4.950442 3.765442 2.422072 30 C 5.133327 4.137203 3.768413 2.486330 1.400069 31 C 8.829921 7.727394 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048440 9.453522 10.878669 33 H 5.002709 6.455973 8.792335 8.602982 9.779281 34 H 2.953048 3.062211 4.298928 4.661977 5.985771 35 H 4.925160 5.327590 6.757423 6.302716 6.966300 36 H 1.085130 2.130341 4.480324 3.914330 4.953589 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288229 4.840287 2.737375 2.738098 2.162765 39 H 8.220331 6.865088 5.070634 4.653124 3.404455 40 H 6.954095 6.157822 5.889760 4.632829 3.404753 41 H 4.485145 3.744678 4.035372 2.679222 2.147707 42 H 2.758860 4.154235 6.485832 6.219347 7.373289 43 H 3.083159 4.120395 6.095784 6.160554 7.452825 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597638 12.712137 11.339863 33 H 11.050668 12.175300 12.169554 11.034269 9.786145 34 H 6.959069 8.217567 8.618696 7.865167 6.540079 35 H 8.148027 8.965732 8.753447 7.673494 6.706417 36 H 6.255376 7.325714 7.328325 6.259425 4.971728 37 H 2.922490 4.252457 5.282282 5.303571 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613645 9.736371 9.784370 8.718126 7.449946 43 H 8.519373 9.748351 10.033674 9.152484 7.834399 31 32 33 34 35 31 C 0.000000 32 H 15.005021 0.000000 33 H 13.458313 4.167036 0.000000 34 H 10.005012 5.503859 6.081064 0.000000 35 H 9.855148 7.875593 6.994320 4.191257 0.000000 36 H 8.646484 6.864666 4.863676 3.962584 5.180602 37 H 6.621884 9.745299 9.770692 5.004185 7.561222 38 H 4.582915 11.781659 11.257174 6.903978 8.592408 39 H 2.675720 14.045221 13.147581 9.022993 9.920035 40 H 2.676319 13.173757 11.220468 8.446165 7.760282 41 H 4.595836 10.704783 8.914362 6.103024 5.948145 42 H 11.093297 5.195741 2.573334 4.785473 6.273276 43 H 11.398763 4.810914 3.530614 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591592 2.279636 0.000000 39 H 8.314391 4.705790 2.453751 0.000000 40 H 6.591334 6.321163 4.956601 4.303257 0.000000 41 H 4.195487 4.776363 4.296313 4.955367 2.475280 42 H 2.491685 7.491132 8.824433 10.690403 8.998505 43 H 3.228096 6.971493 8.519777 10.598542 9.611369 41 42 43 41 H 0.000000 42 H 6.658435 0.000000 43 H 7.237051 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259052 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9193783151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8852289795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000006 0.000006 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2437 1971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2447 2226. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001258 -0.000000296 -0.000000155 2 9 -0.000000252 -0.000001663 0.000000038 3 9 -0.000001246 0.000001106 0.000000096 4 8 0.000001123 0.000000654 -0.000000144 5 1 0.000001200 0.000000796 -0.000000093 6 7 0.000000101 0.000001979 -0.000000025 7 7 0.000000794 0.000001443 -0.000000103 8 7 0.000000235 0.000001782 -0.000000099 9 7 0.000000045 -0.000000150 0.000000003 10 7 -0.000000931 -0.000001949 0.000000123 11 6 0.000000594 0.000001609 -0.000000033 12 6 -0.000000247 0.000002105 0.000000007 13 6 0.000000184 0.000001695 -0.000000053 14 6 0.000000259 0.000000748 -0.000000093 15 6 -0.000000141 0.000000369 0.000000043 16 6 -0.000000074 -0.000000447 -0.000000006 17 6 -0.000000507 -0.000001036 0.000000086 18 6 -0.000001257 -0.000000793 0.000000136 19 6 -0.000001513 -0.000000220 0.000000127 20 6 -0.000001021 0.000000514 0.000000096 21 6 0.000000071 0.000000551 0.000000022 22 6 0.000000386 0.000000085 -0.000000017 23 6 0.000001252 -0.000000688 -0.000000125 24 6 0.000000492 -0.000000557 -0.000000022 25 6 0.000000194 -0.000000837 -0.000000023 26 6 0.000000638 -0.000001208 -0.000000086 27 6 0.000000324 -0.000001462 0.000000011 28 6 -0.000000369 -0.000001469 0.000000030 29 6 -0.000000817 -0.000001079 0.000000128 30 6 -0.000000531 -0.000000876 0.000000055 31 6 -0.000000732 -0.000001719 0.000000126 32 1 0.000001001 0.000001443 -0.000000120 33 1 -0.000000721 0.000002369 0.000000040 34 1 0.000000584 -0.000000630 -0.000000065 35 1 -0.000001632 -0.000001330 0.000000204 36 1 -0.000000395 0.000000899 0.000000023 37 1 0.000001647 -0.000001051 -0.000000140 38 1 0.000001232 -0.000001281 -0.000000109 39 1 0.000000703 -0.000001764 -0.000000054 40 1 -0.000001417 -0.000001034 0.000000169 41 1 -0.000000886 -0.000000540 0.000000101 42 1 -0.000000316 0.000001910 -0.000000004 43 1 0.000000688 0.000002021 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities 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= 4.55D-13 DEPred=-1.50D-11 R=-3.03D-02 Trust test=-3.03D-02 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.35417747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56448 0.43552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 -0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R8 2.50047 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.276997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728590 5.240408 7.314383 2 9 0 -1.080637 8.017036 3.886933 3 9 0 3.943586 9.708308 4.068820 4 8 0 3.113808 5.632464 4.849654 5 1 0 3.281620 5.418360 3.910227 6 7 0 5.204518 7.488165 0.927176 7 7 0 4.348047 6.049859 2.433601 8 7 0 4.956682 7.084302 3.061670 9 7 0 2.067625 7.504434 8.474066 10 7 0 -0.542135 9.411702 15.373029 11 6 0 4.520791 6.341019 1.156803 12 6 0 5.456268 7.929071 2.149087 13 6 0 4.961084 7.153312 4.512963 14 6 0 3.563052 6.915955 5.054275 15 6 0 2.450650 8.030457 4.956267 16 6 0 1.092892 7.559606 4.618187 17 6 0 0.153860 8.435501 4.211307 18 6 0 0.396572 9.854020 4.352535 19 6 0 1.686334 10.264954 4.332865 20 6 0 2.694047 9.394442 4.473598 21 6 0 3.120387 7.537281 6.307375 22 6 0 2.339089 6.871215 7.369665 23 6 0 1.068027 5.464933 8.880154 24 6 0 1.346587 6.719948 9.346404 25 6 0 0.942616 7.281769 10.650071 26 6 0 0.409567 6.470487 11.659735 27 6 0 0.023968 7.013122 12.874824 28 6 0 0.173815 8.386751 13.098875 29 6 0 0.711882 9.207150 12.101313 30 6 0 1.091868 8.653211 10.888951 31 6 0 -0.222038 8.953551 14.356590 32 1 0 4.140605 5.702628 0.372685 33 1 0 5.982641 8.833459 2.414496 34 1 0 0.856276 6.508202 4.715114 35 1 0 -0.442636 10.492081 4.624745 36 1 0 3.766558 8.309384 6.712130 37 1 0 0.510197 4.672857 9.357704 38 1 0 0.301843 5.402408 11.507372 39 1 0 -0.386455 6.377735 13.651172 40 1 0 0.828597 10.270472 12.277030 41 1 0 1.508915 9.282349 10.111899 42 1 0 5.361577 8.118949 4.807361 43 1 0 5.603858 6.362680 4.907892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229611 0.000000 3 F 5.949959 5.304366 0.000000 4 O 2.854369 4.919998 4.232108 0.000000 5 H 3.745911 5.077691 4.343617 0.978021 0.000000 6 N 7.611235 6.967283 4.048322 4.816693 4.108554 7 N 5.598107 5.954205 4.027626 2.744973 1.927818 8 N 5.648548 6.164435 2.987661 2.949730 2.510228 9 N 2.566247 5.587138 5.270909 4.211310 5.162763 10 N 9.354019 11.582983 12.165312 11.763927 12.726497 11 C 6.850075 6.452800 4.489058 4.014823 3.157244 12 C 6.914099 6.764538 3.023122 4.249069 3.759571 13 C 4.685741 6.135171 2.785780 2.416355 2.488765 14 C 3.358690 4.913137 2.985492 1.375151 1.905477 15 C 3.723769 3.689667 2.414871 2.490285 2.933899 16 C 3.612792 2.338419 3.611812 2.802063 3.142718 17 C 4.724138 1.343247 4.000296 4.126233 4.356222 18 C 5.642006 2.402799 3.561325 5.045001 5.309822 19 C 5.842714 3.592787 2.339821 4.874907 5.119867 20 C 5.124272 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872094 3.225235 2.398608 3.203458 22 C 1.742210 5.013667 4.638866 2.912927 3.868703 23 C 1.714175 6.005185 7.030221 4.523076 5.440804 24 C 2.542454 6.113892 6.597544 4.952418 5.915278 25 C 3.988950 7.097479 7.629336 6.409299 7.373516 26 C 4.704785 8.064054 8.977459 7.375120 8.331299 27 C 6.080029 9.110992 10.008653 8.709574 9.670552 28 C 6.765881 9.304312 9.874188 9.180375 10.144016 29 C 6.299479 8.491498 8.672717 8.434109 9.383623 30 C 4.982989 7.358856 7.467243 7.048848 7.997617 31 C 8.196649 10.546467 11.124760 10.608455 11.571504 32 H 7.363331 6.705803 5.453962 4.593745 3.651420 33 H 7.417268 7.261165 2.767651 4.940301 4.603871 34 H 3.020668 2.591157 4.493313 2.425174 2.778110 35 H 6.287166 2.660312 4.490245 6.026173 6.334293 36 H 3.732913 5.618052 2.995900 3.325779 4.055102 37 H 2.445763 6.606332 8.069462 5.293594 6.157237 38 H 4.432043 8.174266 9.334620 7.230856 8.160634 39 H 6.776564 9.925198 11.030115 9.501262 10.452808 40 H 7.123159 8.894767 8.797380 9.049818 9.978161 41 H 4.920533 6.859810 6.529002 6.602164 7.518885 42 H 5.269702 6.508432 2.254374 3.352143 3.524805 43 H 4.697701 6.961445 3.828024 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172877 6.618409 6.149569 0.000000 10 N 15.665461 14.235331 13.682958 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400111 12 C 1.323194 2.200122 1.340159 7.188086 14.596289 13 C 3.609606 2.432523 1.452940 4.917899 12.382519 14 C 4.478256 2.869541 2.437420 3.778569 11.382355 15 C 4.910340 3.726490 3.280991 3.577474 10.925820 16 C 5.525770 4.200927 4.192557 3.977556 11.034953 17 C 6.098533 5.142249 5.120010 4.764505 11.225927 18 C 6.359771 5.811032 5.489286 5.029909 11.069241 19 C 5.629111 5.334692 4.735784 4.991533 11.295102 20 C 4.744836 4.252474 3.528428 4.468588 11.369730 21 C 5.769969 4.327319 3.756563 2.409137 9.955582 22 C 7.077921 5.392148 5.045395 1.301677 8.877464 23 C 9.189879 7.256633 7.183227 2.307307 7.767048 24 C 9.292856 7.566018 7.256957 1.377057 6.865349 25 C 10.617960 8.979139 8.586940 2.459719 5.389567 26 C 11.798942 10.040423 9.745755 3.737203 4.831671 27 C 13.031118 11.342163 10.983384 4.876944 3.509229 28 C 13.200972 11.689026 11.194537 5.074825 2.595166 29 C 12.165526 10.800687 10.209797 4.230154 3.509775 30 C 10.840119 9.427252 8.869306 2.846657 4.832414 31 C 14.558297 13.094837 12.565367 6.476618 1.159962 32 H 2.151165 2.100233 3.131397 8.554305 16.146071 33 H 2.151143 3.228109 2.128609 7.335670 14.520008 34 H 5.849445 4.196170 4.458598 4.073029 11.134497 35 H 7.388225 6.890942 6.573339 5.481307 10.802904 36 H 6.017293 4.873335 4.030270 2.576575 9.736073 37 H 10.051686 8.035448 8.076282 3.350257 7.729696 38 H 11.845976 9.956118 9.789085 4.091142 5.632942 39 H 13.942456 12.180185 11.882167 5.839039 3.491989 40 H 12.478345 11.273561 10.588466 4.862991 3.493079 41 H 10.061596 8.801473 8.150107 2.481055 5.648276 42 H 3.934258 3.308037 2.069268 4.967140 12.172032 43 H 4.155994 2.792316 2.085212 5.150354 12.513547 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612587 1.517843 0.000000 15 C 4.644956 4.113913 2.695957 1.577707 0.000000 16 C 5.021617 5.027128 3.890894 2.589624 1.476315 17 C 5.725988 5.711808 4.984417 3.826514 2.448320 18 C 6.289917 5.844753 5.306065 4.376215 2.812313 19 C 5.789541 4.943444 4.520922 3.906187 2.442496 20 C 4.864310 3.896220 3.188051 2.689843 1.467196 21 C 5.469969 4.785519 2.599136 1.467057 1.586588 22 C 6.606102 6.171733 3.887824 2.619374 2.679697 23 C 8.505249 8.404516 6.089242 4.792491 4.887786 24 C 8.791401 8.375728 6.050995 4.834616 4.712716 25 C 10.188743 9.646697 7.336803 6.189785 5.937517 26 C 11.279650 10.865039 8.500524 7.333145 7.178859 27 C 12.569215 12.057789 9.711616 8.584611 8.344298 28 C 12.872230 12.166003 9.907431 8.852444 8.462446 29 C 11.937538 11.099076 8.936276 7.939742 7.447121 30 C 10.574425 9.795794 7.607480 6.570256 6.118076 31 C 14.267240 13.502438 11.269543 10.247525 9.816386 32 H 1.080243 3.137454 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061978 4.424972 34 H 5.110597 5.455574 4.160106 2.758248 2.217531 35 H 7.341222 6.891660 6.352957 5.386902 3.813214 36 H 5.941800 4.880688 2.756761 2.175211 2.211893 37 H 9.280216 9.329024 7.030972 5.733316 5.866130 38 H 11.216720 10.978598 8.584635 7.387068 7.378414 39 H 13.423549 12.993921 10.616240 9.476018 9.294193 40 H 12.358493 11.378608 9.331391 8.420108 7.825745 41 H 9.895280 8.989957 6.913635 5.949695 5.388380 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904379 3.175904 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639051 3.741735 4.075272 3.659972 2.644532 22 C 3.097986 4.146980 4.666215 4.600620 3.857443 23 C 4.748962 5.608754 6.341472 6.640809 6.123946 24 C 4.808890 5.543911 5.971906 6.149640 5.719511 25 C 6.040148 6.588696 6.824484 7.025639 6.758677 26 C 7.157968 7.707513 8.052554 8.349320 8.087578 27 C 8.343458 8.780465 8.991047 9.289937 9.131298 28 C 8.570352 8.887724 8.871356 9.091661 9.042257 29 C 7.671815 7.947266 7.782122 7.900462 7.883279 30 C 6.365411 6.746718 6.682074 6.777417 6.653808 31 C 9.925150 10.165454 10.063530 10.287698 10.313654 32 H 5.546280 6.172337 6.862291 6.520835 5.704341 33 H 5.512586 6.112413 6.000142 4.918086 3.920390 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395636 4.394359 3.716516 2.708995 37 H 5.579952 6.385129 7.204794 7.609458 7.135618 38 H 7.262240 7.902792 8.427189 8.776943 8.434035 39 H 9.229306 9.676642 9.958028 10.307171 10.139914 40 H 8.128746 8.299294 7.947181 7.990338 8.070990 41 H 5.772502 6.113126 5.893588 5.864659 5.762598 42 H 4.309330 5.251267 5.279072 4.282276 2.975567 43 H 4.676043 5.872333 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864872 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028329 2.508334 1.400622 27 C 7.279694 5.973835 4.409573 3.779553 2.421903 28 C 7.451735 6.309446 5.209053 4.270206 2.794402 29 C 6.493003 5.522037 4.950443 3.765442 2.422073 30 C 5.133326 4.137203 3.768414 2.486330 1.400069 31 C 8.829920 7.727394 6.620126 5.705395 4.229605 32 H 6.295025 7.319070 9.048440 9.453524 10.878671 33 H 5.002707 6.455971 8.792334 8.602981 9.779278 34 H 2.953049 3.062214 4.298931 4.661983 5.985781 35 H 4.925162 5.327594 6.757428 6.302728 6.966318 36 H 1.085130 2.130340 4.480324 3.914328 4.953586 37 H 4.931787 3.482804 1.080098 2.211392 2.943403 38 H 6.288231 4.840288 2.737375 2.738099 2.162765 39 H 8.220331 6.865089 5.070634 4.653125 3.404455 40 H 6.954093 6.157822 5.889762 4.632829 3.404753 41 H 4.485144 3.744677 4.035374 2.679222 2.147707 42 H 2.758861 4.154236 6.485832 6.219346 7.373286 43 H 3.083159 4.120394 6.095784 6.160551 7.452820 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227531 13.597641 12.712142 11.339868 33 H 11.050667 12.175298 12.169550 11.034264 9.786140 34 H 6.959075 8.217575 8.618709 7.865183 6.540094 35 H 8.148040 8.965751 8.753474 7.673528 6.706447 36 H 6.255376 7.325713 7.328322 6.259419 4.971722 37 H 2.922490 4.252457 5.282284 5.303573 4.304216 38 H 1.084255 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736369 9.784365 8.718119 7.449939 43 H 8.519370 9.748346 10.033665 9.152473 7.834389 31 32 33 34 35 31 C 0.000000 32 H 15.005024 0.000000 33 H 13.458309 4.167036 0.000000 34 H 10.005026 5.503859 6.081060 0.000000 35 H 9.855179 7.875593 6.994313 4.191257 0.000000 36 H 8.646480 6.864667 4.863675 3.962584 5.180604 37 H 6.621886 9.745299 9.770690 5.004188 7.561227 38 H 4.582915 11.781659 11.257174 6.903980 8.592414 39 H 2.675720 14.045222 13.147579 9.023000 9.920050 40 H 2.676319 13.173763 11.220461 8.446183 7.760323 41 H 4.595836 10.704788 8.914356 6.103042 5.948182 42 H 11.093291 5.195741 2.573334 4.785473 6.273276 43 H 11.398753 4.810912 3.530616 4.753722 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591594 2.279634 0.000000 39 H 8.314390 4.705790 2.453751 0.000000 40 H 6.591327 6.321166 4.956600 4.303257 0.000000 41 H 4.195479 4.776365 4.296313 4.955367 2.475280 42 H 2.491686 7.491132 8.824435 10.690402 8.998495 43 H 3.228096 6.971493 8.519779 10.598538 9.611355 41 42 43 41 H 0.000000 42 H 6.658426 0.000000 43 H 7.237038 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259047 0.0643753 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9190208707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8848715451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2318 1471. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000000231 -0.000000099 2 9 -0.000000242 -0.000001626 0.000000081 3 9 -0.000001149 0.000001163 0.000000028 4 8 0.000001086 0.000000755 -0.000000036 5 1 0.000001212 0.000000780 -0.000000162 6 7 -0.000000039 0.000002000 0.000000067 7 7 0.000000775 0.000001483 -0.000000158 8 7 0.000000243 0.000001787 -0.000000006 9 7 0.000000076 -0.000000156 -0.000000053 10 7 -0.000001028 -0.000001948 0.000000102 11 6 0.000000607 0.000001580 -0.000000128 12 6 -0.000000111 0.000002076 -0.000000027 13 6 0.000000239 0.000001711 -0.000000026 14 6 0.000000179 0.000000651 -0.000000085 15 6 -0.000000156 0.000000383 -0.000000021 16 6 -0.000000008 -0.000000520 -0.000000001 17 6 -0.000000528 -0.000000997 0.000000057 18 6 -0.000001217 -0.000000836 0.000000179 19 6 -0.000001595 -0.000000110 0.000000165 20 6 -0.000001109 0.000000389 0.000000076 21 6 0.000000068 0.000000560 -0.000000017 22 6 0.000000423 0.000000097 -0.000000024 23 6 0.000001220 -0.000000736 -0.000000087 24 6 0.000000465 -0.000000599 -0.000000043 25 6 0.000000224 -0.000000897 0.000000012 26 6 0.000000716 -0.000001228 -0.000000011 27 6 0.000000411 -0.000001415 -0.000000013 28 6 -0.000000459 -0.000001414 0.000000110 29 6 -0.000000930 -0.000001143 0.000000124 30 6 -0.000000600 -0.000000772 0.000000067 31 6 -0.000000564 -0.000001760 0.000000007 32 1 0.000000977 0.000001452 -0.000000128 33 1 -0.000000714 0.000002369 0.000000033 34 1 0.000000586 -0.000000622 -0.000000047 35 1 -0.000001635 -0.000001336 0.000000182 36 1 -0.000000379 0.000000892 0.000000050 37 1 0.000001617 -0.000001051 -0.000000122 38 1 0.000001296 -0.000001310 -0.000000102 39 1 0.000000751 -0.000001786 -0.000000039 40 1 -0.000001492 -0.000001016 0.000000129 41 1 -0.000000933 -0.000000525 0.000000068 42 1 -0.000000315 0.000001894 -0.000000005 43 1 0.000000692 0.000002010 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000067 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.50D-11 DEPred=-7.28D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.36686175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42841 0.57159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.482513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728610 5.240401 7.314387 2 9 0 -1.080646 8.017047 3.886983 3 9 0 3.943581 9.708301 4.068794 4 8 0 3.113810 5.632460 4.849651 5 1 0 3.281611 5.418361 3.910220 6 7 0 5.204526 7.488161 0.927168 7 7 0 4.348027 6.049870 2.433590 8 7 0 4.956680 7.084301 3.061661 9 7 0 2.067636 7.504431 8.474066 10 7 0 -0.542174 9.411713 15.373006 11 6 0 4.520778 6.341028 1.156791 12 6 0 5.456284 7.929060 2.149080 13 6 0 4.961086 7.153308 4.512954 14 6 0 3.563056 6.915951 5.054270 15 6 0 2.450656 8.030453 4.956269 16 6 0 1.092892 7.559606 4.618202 17 6 0 0.153856 8.435506 4.211343 18 6 0 0.396574 9.854024 4.352581 19 6 0 1.686336 10.264953 4.332892 20 6 0 2.694050 9.394439 4.473600 21 6 0 3.120399 7.537276 6.307374 22 6 0 2.339103 6.871210 7.369665 23 6 0 1.068043 5.464928 8.880157 24 6 0 1.346598 6.719945 9.346404 25 6 0 0.942621 7.281769 10.650067 26 6 0 0.409574 6.470487 11.659733 27 6 0 0.023965 7.013125 12.874817 28 6 0 0.173800 8.386756 13.098862 29 6 0 0.711864 9.207155 12.101299 30 6 0 1.091861 8.653213 10.888941 31 6 0 -0.222065 8.953561 14.356572 32 1 0 4.140581 5.702646 0.372672 33 1 0 5.982674 8.833439 2.414490 34 1 0 0.856277 6.508201 4.715123 35 1 0 -0.442629 10.492084 4.624811 36 1 0 3.766573 8.309378 6.712128 37 1 0 0.510212 4.672852 9.357707 38 1 0 0.301859 5.402407 11.507375 39 1 0 -0.386456 6.377739 13.651167 40 1 0 0.828570 10.270479 12.277010 41 1 0 1.508905 9.282351 10.111887 42 1 0 5.361580 8.118945 4.807351 43 1 0 5.603861 6.362675 4.907880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229606 0.000000 3 F 5.949967 5.304362 0.000000 4 O 2.854368 4.920004 4.232108 0.000000 5 H 3.745910 5.077696 4.343609 0.978022 0.000000 6 N 7.611241 6.967324 4.048311 4.816700 4.108561 7 N 5.598105 5.954211 4.027604 2.744973 1.927819 8 N 5.648548 6.164453 2.987652 2.949733 2.510232 9 N 2.566247 5.587108 5.270923 4.211310 5.162762 10 N 9.354017 11.582909 12.165326 11.763927 12.726495 11 C 6.850078 6.452824 4.489036 4.014827 3.157249 12 C 6.914105 6.764577 3.023123 4.249076 3.759579 13 C 4.685739 6.135178 2.785783 2.416355 2.488768 14 C 3.358689 4.913140 2.985495 1.375151 1.905476 15 C 3.723770 3.689667 2.414873 2.490283 2.933894 16 C 3.612792 2.338419 3.611809 2.802065 3.142715 17 C 4.724133 1.343247 4.000293 4.126237 4.356225 18 C 5.641997 2.402799 3.561324 5.045003 5.309824 19 C 5.842707 3.592786 2.339821 4.874907 5.119865 20 C 5.124273 4.060746 1.350447 3.803958 4.058549 21 C 2.868238 4.872089 3.225247 2.398608 3.203457 22 C 1.742210 5.013652 4.638878 2.912927 3.868702 23 C 1.714175 6.005161 7.030231 4.523075 5.440802 24 C 2.542454 6.113859 6.597557 4.952418 5.915276 25 C 3.988950 7.097433 7.629349 6.409298 7.373513 26 C 4.704784 8.064009 8.977472 7.375120 8.331297 27 C 6.080028 9.110938 10.008666 8.709574 9.670550 28 C 6.765880 9.304248 9.874201 9.180375 10.144013 29 C 6.299478 8.491433 8.672731 8.434108 9.383620 30 C 4.982988 7.358799 7.467257 7.048848 7.997614 31 C 8.196648 10.546398 11.124774 10.608455 11.571502 32 H 7.363334 6.705821 5.453935 4.593748 3.651423 33 H 7.417276 7.261214 2.767672 4.940309 4.603880 34 H 3.020672 2.591159 4.493309 2.425175 2.778105 35 H 6.287151 2.660313 4.490246 6.026172 6.334293 36 H 3.732912 5.618045 2.995919 3.325779 4.055102 37 H 2.445763 6.606307 8.069471 5.293594 6.157235 38 H 4.432043 8.174230 9.334631 7.230856 8.160633 39 H 6.776563 9.925146 11.030128 9.501262 10.452806 40 H 7.123158 8.894696 8.797394 9.049818 9.978158 41 H 4.920532 6.859753 6.529016 6.602163 7.518882 42 H 5.269698 6.508436 2.254383 3.352144 3.524808 43 H 4.697697 6.961452 3.828030 2.595566 2.698129 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172883 6.618405 6.149570 0.000000 10 N 15.665467 14.235328 13.682963 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400109 12 C 1.323194 2.200122 1.340159 7.188094 14.596301 13 C 3.609606 2.432524 1.452940 4.917901 12.382528 14 C 4.478261 2.869537 2.437421 3.778570 11.382357 15 C 4.910350 3.726478 3.280991 3.577471 10.925810 16 C 5.525791 4.200920 4.192564 3.977544 11.034925 17 C 6.098568 5.142250 5.120024 4.764479 11.225871 18 C 6.359809 5.811032 5.489300 5.029878 11.069176 19 C 5.629138 5.334686 4.735792 4.991512 11.295061 20 C 4.744846 4.252461 3.528429 4.468585 11.369718 21 C 5.769975 4.327314 3.756563 2.409137 9.955584 22 C 7.077927 5.392144 5.045396 1.301677 8.877465 23 C 9.189886 7.256630 7.183228 2.307307 7.767046 24 C 9.292862 7.566014 7.256958 1.377057 6.865349 25 C 10.617966 8.979135 8.586942 2.459719 5.389567 26 C 11.798948 10.040421 9.745757 3.737203 4.831670 27 C 13.031124 11.342161 10.983387 4.876944 3.509229 28 C 13.200978 11.689022 11.194541 5.074826 2.595166 29 C 12.165531 10.800682 10.209801 4.230155 3.509776 30 C 10.840124 9.427247 8.869309 2.846658 4.832415 31 C 14.558303 13.094834 12.565371 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146064 33 H 2.151142 3.228109 2.128609 7.335683 14.520027 34 H 5.849461 4.196162 4.458602 4.073022 11.134474 35 H 7.388266 6.890943 6.573353 5.481265 10.802815 36 H 6.017297 4.873331 4.030270 2.576577 9.736080 37 H 10.051693 8.035446 8.076284 3.350258 7.729693 38 H 11.845982 9.956117 9.789086 4.091141 5.632942 39 H 13.942462 12.180183 11.882170 5.839039 3.491988 40 H 12.478349 11.273555 10.588470 4.862992 3.493080 41 H 10.061600 8.801466 8.150109 2.481056 5.648277 42 H 3.934257 3.308037 2.069268 4.967141 12.172043 43 H 4.155991 2.792325 2.085213 5.150357 12.513563 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481020 2.536713 0.000000 14 C 4.054394 3.612594 1.517844 0.000000 15 C 4.644953 4.113927 2.695955 1.577705 0.000000 16 C 5.021623 5.027151 3.890897 2.589625 1.476316 17 C 5.726005 5.711844 4.984422 3.826515 2.448320 18 C 6.289934 5.844790 5.306068 4.376214 2.812313 19 C 5.789548 4.943475 4.520923 3.906185 2.442494 20 C 4.864306 3.896238 3.188051 2.689842 1.467197 21 C 5.469970 4.785527 2.599135 1.467058 1.586588 22 C 6.606103 6.171740 3.887824 2.619374 2.679696 23 C 8.505252 8.404523 6.089242 4.792491 4.887784 24 C 8.791402 8.375736 6.050997 4.834616 4.712713 25 C 10.188743 9.646706 7.336806 6.189786 5.937511 26 C 11.279651 10.865047 8.500527 7.333146 7.178854 27 C 12.569215 12.057797 9.711620 8.584612 8.344291 28 C 12.872229 12.166012 9.907438 8.852445 8.462438 29 C 11.937535 11.099086 8.936283 7.939743 7.447112 30 C 10.574423 9.795804 7.607485 6.570257 6.118068 31 C 14.267238 13.502448 11.269551 10.247527 9.816377 32 H 1.080243 3.137455 4.463136 4.870626 5.411459 33 H 3.151358 1.079550 2.875767 4.061988 4.424995 34 H 5.110600 5.455592 4.160107 2.758248 2.217532 35 H 7.341242 6.891699 6.352958 5.386899 3.813212 36 H 5.941800 4.880694 2.756760 2.175212 2.211894 37 H 9.280219 9.329031 7.030972 5.733316 5.866128 38 H 11.216722 10.978605 8.584636 7.387069 7.378411 39 H 13.423550 12.993930 10.616244 9.476020 9.294187 40 H 12.358489 11.378618 9.331399 8.420110 7.825735 41 H 9.895277 8.989967 6.913641 5.949696 5.388371 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904383 3.175897 1.092807 2.119535 3.567426 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389591 1.353786 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741729 4.075262 3.659964 2.644533 22 C 3.097981 4.146966 4.666197 4.600608 3.857443 23 C 4.748953 5.608734 6.341449 6.640794 6.123944 24 C 4.808876 5.543883 5.971873 6.149618 5.719507 25 C 6.040130 6.588659 6.824441 7.025611 6.758670 26 C 7.157951 7.707477 8.052513 8.349293 8.087572 27 C 8.343437 8.780423 8.990999 9.289906 9.131290 28 C 8.570327 8.887675 8.871298 9.091624 9.042247 29 C 7.671789 7.947215 7.782061 7.900423 7.883268 30 C 6.365387 6.746671 6.682019 6.777381 6.653798 31 C 9.925123 10.165401 10.063468 10.287658 10.313643 32 H 5.546280 6.172349 6.862303 6.520836 5.704332 33 H 5.512618 6.112459 6.000192 4.918132 3.920422 34 H 1.082050 2.112272 3.396659 3.866301 3.430176 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395629 4.394347 3.716507 2.708998 37 H 5.579944 6.385109 7.204772 7.609443 7.135616 38 H 7.262228 7.902764 8.427155 8.776921 8.434031 39 H 9.229287 9.676602 9.957981 10.307140 10.139907 40 H 8.128717 8.299238 7.947115 7.990295 8.070977 41 H 5.772478 6.113079 5.893531 5.864621 5.762587 42 H 4.309331 5.251269 5.279072 4.282276 2.975566 43 H 4.676045 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093797 4.721053 3.028328 2.508333 1.400622 27 C 7.279694 5.973835 4.409572 3.779552 2.421902 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493004 5.522038 4.950442 3.765441 2.422072 30 C 5.133327 4.137203 3.768414 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295023 7.319069 9.048442 9.453523 10.878668 33 H 5.002719 6.455983 8.792344 8.602993 9.779292 34 H 2.953050 3.062212 4.298927 4.661975 5.985768 35 H 4.925147 5.327569 6.757396 6.302683 6.966258 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482805 1.080098 2.211392 2.943402 38 H 6.288230 4.840288 2.737375 2.738098 2.162765 39 H 8.220332 6.865089 5.070633 4.653124 3.404455 40 H 6.954095 6.157822 5.889760 4.632829 3.404753 41 H 4.485145 3.744677 4.035373 2.679222 2.147707 42 H 2.758859 4.154234 6.485832 6.219347 7.373289 43 H 3.083157 4.120393 6.095784 6.160554 7.452825 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597636 12.712134 11.339861 33 H 11.050679 12.175311 12.169567 11.034281 9.786157 34 H 6.959064 8.217561 8.618690 7.865164 6.540077 35 H 8.147983 8.965683 8.753395 7.673445 6.706373 36 H 6.255378 7.325717 7.328327 6.259426 4.971728 37 H 2.922489 4.252456 5.282281 5.303571 4.304214 38 H 1.084256 2.131088 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613647 9.736374 9.784372 8.718126 7.449945 43 H 8.519376 9.748354 10.033676 9.152484 7.834399 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458326 4.167036 0.000000 34 H 10.005006 5.503858 6.081085 0.000000 35 H 9.855094 7.875609 6.994365 4.191257 0.000000 36 H 8.646487 6.864665 4.863685 3.962586 5.180587 37 H 6.621884 9.745301 9.770700 5.004183 7.561195 38 H 4.582915 11.781661 11.257184 6.903973 8.592367 39 H 2.675720 14.045221 13.147592 9.022986 9.919984 40 H 2.676319 13.173753 11.220480 8.446161 7.760232 41 H 4.595836 10.704780 8.914374 6.103023 5.948104 42 H 11.093299 5.195741 2.573334 4.785474 6.273273 43 H 11.398767 4.810919 3.530604 4.753724 7.327495 36 37 38 39 40 36 H 0.000000 37 H 5.552233 0.000000 38 H 6.591594 2.279635 0.000000 39 H 8.314393 4.705789 2.453751 0.000000 40 H 6.591335 6.321163 4.956601 4.303257 0.000000 41 H 4.195486 4.776364 4.296313 4.955367 2.475280 42 H 2.491683 7.491132 8.824436 10.690406 8.998505 43 H 3.228094 6.971493 8.519781 10.598546 9.611369 41 42 43 41 H 0.000000 42 H 6.658432 0.000000 43 H 7.237048 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259055 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196242574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854749170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2428 2001. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001186 -0.000000340 -0.000000193 2 9 -0.000000307 -0.000001710 -0.000000019 3 9 -0.000001247 0.000001119 0.000000246 4 8 0.000001125 0.000000608 -0.000000284 5 1 0.000001204 0.000000776 -0.000000035 6 7 0.000000134 0.000002105 -0.000000183 7 7 0.000001081 0.000001264 -0.000000007 8 7 0.000000230 0.000001769 -0.000000203 9 7 0.000000014 -0.000000131 0.000000001 10 7 -0.000000794 -0.000001969 0.000000100 11 6 0.000000502 0.000001632 0.000000127 12 6 -0.000000460 0.000002140 0.000000101 13 6 0.000000166 0.000001698 -0.000000140 14 6 0.000000373 0.000000845 -0.000000031 15 6 -0.000000359 0.000000382 0.000000004 16 6 0.000000027 -0.000000427 0.000000153 17 6 -0.000000429 -0.000000959 0.000000087 18 6 -0.000001404 -0.000000974 0.000000070 19 6 -0.000001430 0.000000019 -0.000000006 20 6 -0.000000925 0.000000327 0.000000207 21 6 0.000000096 0.000000497 0.000000021 22 6 0.000000376 0.000000081 0.000000037 23 6 0.000001314 -0.000000713 -0.000000146 24 6 0.000000489 -0.000000484 -0.000000032 25 6 0.000000152 -0.000000812 -0.000000019 26 6 0.000000676 -0.000001222 -0.000000151 27 6 0.000000342 -0.000001581 0.000000051 28 6 -0.000000275 -0.000001522 -0.000000084 29 6 -0.000000795 -0.000000960 0.000000057 30 6 -0.000000569 -0.000000951 -0.000000001 31 6 -0.000000969 -0.000001619 0.000000365 32 1 0.000001045 0.000001425 -0.000000119 33 1 -0.000000781 0.000002394 0.000000033 34 1 0.000000584 -0.000000563 -0.000000042 35 1 -0.000001623 -0.000001305 0.000000117 36 1 -0.000000406 0.000000904 -0.000000012 37 1 0.000001672 -0.000001054 -0.000000151 38 1 0.000001248 -0.000001253 -0.000000085 39 1 0.000000734 -0.000001765 -0.000000022 40 1 -0.000001428 -0.000001032 0.000000180 41 1 -0.000000916 -0.000000534 0.000000095 42 1 -0.000000327 0.000001880 -0.000000006 43 1 0.000000673 0.000002013 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000886 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 0.000000104 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.82D-11 DEPred=-2.48D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.50137456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44647 0.55353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 0.00000 0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00001 0.00001 2.98144 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 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-0.00000 -0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 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 0.000036 0.000004 NO Predicted change in Energy=-4.380238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728619 5.240392 7.314395 2 9 0 -1.080620 8.017078 3.886956 3 9 0 3.943625 9.708304 4.068860 4 8 0 3.113796 5.632460 4.849646 5 1 0 3.281606 5.418359 3.910217 6 7 0 5.204472 7.488172 0.927164 7 7 0 4.348030 6.049850 2.433589 8 7 0 4.956669 7.084291 3.061658 9 7 0 2.067637 7.504426 8.474069 10 7 0 -0.542188 9.411713 15.373002 11 6 0 4.520753 6.341022 1.156791 12 6 0 5.456238 7.929069 2.149075 13 6 0 4.961087 7.153289 4.512951 14 6 0 3.563058 6.915943 5.054275 15 6 0 2.450667 8.030463 4.956286 16 6 0 1.092903 7.559627 4.618212 17 6 0 0.153881 8.435531 4.211327 18 6 0 0.396610 9.854047 4.352549 19 6 0 1.686376 10.264971 4.332882 20 6 0 2.694078 9.394447 4.473623 21 6 0 3.120411 7.537265 6.307382 22 6 0 2.339110 6.871202 7.369672 23 6 0 1.068051 5.464921 8.880164 24 6 0 1.346600 6.719940 9.346407 25 6 0 0.942617 7.281765 10.650068 26 6 0 0.409616 6.470475 11.659752 27 6 0 0.024003 7.013115 12.874835 28 6 0 0.173788 8.386754 13.098860 29 6 0 0.711807 9.207161 12.101279 30 6 0 1.091808 8.653218 10.888923 31 6 0 -0.222080 8.953559 14.356568 32 1 0 4.140560 5.702636 0.372673 33 1 0 5.982610 8.833458 2.414484 34 1 0 0.856275 6.508227 4.715145 35 1 0 -0.442594 10.492119 4.624750 36 1 0 3.766596 8.309357 6.712138 37 1 0 0.510220 4.672845 9.357714 38 1 0 0.301943 5.402389 11.507409 39 1 0 -0.386382 6.377723 13.651199 40 1 0 0.828475 10.270492 12.276975 41 1 0 1.508819 9.282361 10.111855 42 1 0 5.361595 8.118918 4.807353 43 1 0 5.603856 6.362645 4.907866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229641 0.000000 3 F 5.949957 5.304373 0.000000 4 O 2.854369 4.919990 4.232108 0.000000 5 H 3.745914 5.077687 4.343623 0.978021 0.000000 6 N 7.611228 6.967244 4.048330 4.816685 4.108546 7 N 5.598107 5.954200 4.027647 2.744973 1.927815 8 N 5.648543 6.164419 2.987668 2.949727 2.510222 9 N 2.566248 5.587123 5.270889 4.211312 5.162765 10 N 9.354017 11.582926 12.165283 11.763928 12.726497 11 C 6.850072 6.452778 4.489077 4.014818 3.157238 12 C 6.914091 6.764502 3.023119 4.249062 3.759563 13 C 4.685735 6.135163 2.785776 2.416354 2.488760 14 C 3.358688 4.913133 2.985490 1.375150 1.905477 15 C 3.723779 3.689666 2.414870 2.490287 2.933907 16 C 3.612809 2.338418 3.611815 2.802061 3.142723 17 C 4.724166 1.343247 4.000300 4.126228 4.356221 18 C 5.642038 2.402798 3.561325 5.044998 5.309821 19 C 5.842740 3.592790 2.339821 4.874909 5.119869 20 C 5.124282 4.060747 1.350447 3.803958 4.058558 21 C 2.868238 4.872098 3.225224 2.398608 3.203459 22 C 1.742211 5.013671 4.638854 2.912928 3.868705 23 C 1.714175 6.005199 7.030211 4.523076 5.440805 24 C 2.542454 6.113884 6.597527 4.952419 5.915279 25 C 3.988950 7.097455 7.629314 6.409300 7.373516 26 C 4.704785 8.064064 8.977437 7.375120 8.331300 27 C 6.080029 9.110988 10.008630 8.709574 9.670553 28 C 6.765880 9.304266 9.874161 9.180376 10.144016 29 C 6.299478 8.491418 8.672689 8.434110 9.383623 30 C 4.982987 7.358781 7.467216 7.048849 7.997616 31 C 8.196648 10.546415 11.124733 10.608456 11.571504 32 H 7.363330 6.705784 5.453985 4.593741 3.651416 33 H 7.417256 7.261120 2.767630 4.940293 4.603862 34 H 3.020677 2.591156 4.493318 2.425173 2.778121 35 H 6.287209 2.660309 4.490245 6.026174 6.334293 36 H 3.732909 5.618058 2.995882 3.325778 4.055101 37 H 2.445763 6.606350 8.069454 5.293595 6.157239 38 H 4.432044 8.174313 9.334600 7.230855 8.160635 39 H 6.776565 9.925215 11.030092 9.501263 10.452810 40 H 7.123157 8.894658 8.797350 9.049820 9.978160 41 H 4.920530 6.859702 6.528974 6.602165 7.518883 42 H 5.269696 6.508428 2.254364 3.352143 3.524802 43 H 4.697690 6.961438 3.828019 2.595564 2.698115 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172868 6.618412 6.149570 0.000000 10 N 15.665451 14.235335 13.682965 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804732 15.400104 12 C 1.323194 2.200122 1.340159 7.188079 14.596287 13 C 3.609605 2.432522 1.452939 4.917907 12.382538 14 C 4.478250 2.869546 2.437419 3.778570 11.382357 15 C 4.910330 3.726502 3.280991 3.577461 10.925796 16 C 5.525752 4.200935 4.192552 3.977535 11.034911 17 C 6.098498 5.142248 5.119996 4.764492 11.225883 18 C 6.359730 5.811028 5.489270 5.029908 11.069209 19 C 5.629078 5.334694 4.735774 4.991533 11.295079 20 C 4.744821 4.252484 3.528425 4.468577 11.369705 21 C 5.769962 4.327323 3.756562 2.409137 9.955584 22 C 7.077913 5.392151 5.045395 1.301677 8.877464 23 C 9.189871 7.256633 7.183225 2.307307 7.767046 24 C 9.292847 7.566020 7.256957 1.377057 6.865349 25 C 10.617951 8.979141 8.586942 2.459720 5.389567 26 C 11.798932 10.040424 9.745752 3.737200 4.831671 27 C 13.031108 11.342165 10.983383 4.876942 3.509229 28 C 13.200962 11.689030 11.194542 5.074826 2.595166 29 C 12.165516 10.800692 10.209807 4.230157 3.509775 30 C 10.840109 9.427257 8.869315 2.846662 4.832414 31 C 14.558287 13.094841 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554301 16.146060 33 H 2.151143 3.228110 2.128609 7.335660 14.520005 34 H 5.849437 4.196184 4.458599 4.072999 11.134445 35 H 7.388179 6.890937 6.573324 5.481316 10.802876 36 H 6.017288 4.873337 4.030269 2.576582 9.736086 37 H 10.051678 8.035449 8.076280 3.350257 7.729691 38 H 11.845964 9.956115 9.789074 4.091135 5.632943 39 H 13.942446 12.180185 11.882163 5.839036 3.491988 40 H 12.478335 11.273568 10.588481 4.862997 3.493079 41 H 10.061586 8.801478 8.150121 2.481064 5.648277 42 H 3.934259 3.308037 2.069268 4.967149 12.172055 43 H 4.155996 2.792308 2.085212 5.150370 12.513583 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054392 3.612580 1.517844 0.000000 15 C 4.644958 4.113899 2.695958 1.577711 0.000000 16 C 5.021613 5.027108 3.890892 2.589623 1.476314 17 C 5.725970 5.711774 4.984411 3.826512 2.448319 18 C 6.289895 5.844713 5.306061 4.376216 2.812314 19 C 5.789527 4.943410 4.520921 3.906192 2.442499 20 C 4.864311 3.896201 3.188051 2.689844 1.467196 21 C 5.469968 4.785511 2.599137 1.467057 1.586588 22 C 6.606100 6.171726 3.887826 2.619373 2.679695 23 C 8.505245 8.404509 6.089242 4.792490 4.887786 24 C 8.791396 8.375721 6.051001 4.834615 4.712706 25 C 10.188738 9.646691 7.336812 6.189785 5.937501 26 C 11.279645 10.865029 8.500523 7.333142 7.178851 27 C 12.569209 12.057780 9.711619 8.584609 8.344286 28 C 12.872223 12.165999 9.907447 8.852445 8.462424 29 C 11.937530 11.099076 8.936302 7.939746 7.447091 30 C 10.574418 9.795794 7.607504 6.570260 6.118047 31 C 14.267233 13.502435 11.269561 10.247527 9.816364 32 H 1.080243 3.137454 4.463134 4.870628 5.411472 33 H 3.151358 1.079550 2.875768 4.061968 4.424949 34 H 5.110601 5.455563 4.160105 2.758246 2.217530 35 H 7.341196 6.891618 6.352957 5.386908 3.813217 36 H 5.941799 4.880681 2.756760 2.175210 2.211892 37 H 9.280212 9.329017 7.030971 5.733315 5.866132 38 H 11.216715 10.978583 8.584621 7.387060 7.378415 39 H 13.423544 12.993911 10.616237 9.476015 9.294186 40 H 12.358485 11.378611 9.331426 8.420115 7.825709 41 H 9.895272 8.989960 6.913670 5.949702 5.388341 42 H 4.146629 2.666728 1.086057 2.177809 2.916078 43 H 3.904375 3.175910 1.092807 2.119535 3.567431 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412418 1.446045 0.000000 19 C 2.784333 2.389595 1.353788 0.000000 20 C 2.439514 2.727804 2.346114 1.339061 0.000000 21 C 2.639049 3.741741 4.075284 3.659985 2.644533 22 C 3.097982 4.146986 4.666230 4.600633 3.857443 23 C 4.748962 5.608767 6.341495 6.640827 6.123948 24 C 4.808874 5.543905 5.971912 6.149645 5.719503 25 C 6.040122 6.588677 6.824478 7.025635 6.758662 26 C 7.157961 7.707521 8.052573 8.349332 8.087572 27 C 8.343443 8.780461 8.991056 9.289942 9.131287 28 C 8.570314 8.887689 8.871333 9.091644 9.042235 29 C 7.671759 7.947202 7.782070 7.900426 7.883248 30 C 6.365356 6.746657 6.682026 6.777384 6.653778 31 C 9.925110 10.165413 10.063501 10.287677 10.313630 32 H 5.546281 6.172324 6.862273 6.520826 5.704346 33 H 5.512558 6.112370 6.000091 4.918039 3.920358 34 H 1.082050 2.112272 3.396657 3.866306 3.430178 35 H 3.310181 2.180884 1.088803 2.160855 3.326625 36 H 3.477823 4.395643 4.394375 3.716531 2.708997 37 H 5.579956 6.385145 7.204820 7.609478 7.135622 38 H 7.262254 7.902828 8.427232 8.776970 8.434037 39 H 9.229302 9.676654 9.958051 10.307185 10.139909 40 H 8.128675 8.299207 7.947104 7.990284 8.070950 41 H 5.772427 6.113036 5.893508 5.864605 5.762557 42 H 4.309328 5.251264 5.279072 4.282278 2.975567 43 H 4.676041 5.872329 6.293940 5.559263 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093793 4.721050 3.028331 2.508333 1.400622 27 C 7.279692 5.973833 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493008 5.522039 4.950440 3.765441 2.422072 30 C 5.133332 4.137205 3.768410 2.486330 1.400068 31 C 8.829923 7.727394 6.620124 5.705395 4.229605 32 H 6.295025 7.319069 9.048437 9.453519 10.878664 33 H 5.002695 6.455960 8.792323 8.602971 9.779270 34 H 2.953041 3.062199 4.298920 4.661956 5.985744 35 H 4.925182 5.327618 6.757464 6.302746 6.966322 36 H 1.085130 2.130342 4.480324 3.914333 4.953594 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288222 4.840282 2.737380 2.738097 2.162765 39 H 8.220327 6.865086 5.070637 4.653124 3.404455 40 H 6.954102 6.157825 5.889757 4.632829 3.404753 41 H 4.485154 3.744682 4.035368 2.679222 2.147706 42 H 2.758861 4.154238 6.485832 6.219352 7.373298 43 H 3.083160 4.120398 6.095784 6.160563 7.452839 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425965 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912500 13.227526 13.597632 12.712129 11.339856 33 H 11.050652 12.175286 12.169545 11.034265 9.786140 34 H 6.959058 8.217550 8.618661 7.865118 6.540030 35 H 8.148075 8.965773 8.753458 7.673477 6.706401 36 H 6.255372 7.325713 7.328333 6.259443 4.971746 37 H 2.922494 4.252459 5.282279 5.303565 4.304208 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084044 2.147466 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613642 9.736373 9.784384 8.718151 7.449970 43 H 8.519373 9.748357 10.033695 9.152518 7.834433 31 32 33 34 35 31 C 0.000000 32 H 15.005014 0.000000 33 H 13.458305 4.167036 0.000000 34 H 10.004976 5.503869 6.081041 0.000000 35 H 9.855155 7.875570 6.994260 4.191256 0.000000 36 H 8.646493 6.864668 4.863664 3.962578 5.180629 37 H 6.621881 9.745296 9.770680 5.004181 7.561266 38 H 4.582916 11.781659 11.257153 6.903985 8.592479 39 H 2.675719 14.045219 13.147564 9.022986 9.920091 40 H 2.676320 13.173747 11.220468 8.446105 7.760238 41 H 4.595836 10.704773 8.914361 6.102960 5.948097 42 H 11.093312 5.195742 2.573334 4.785472 6.273280 43 H 11.398787 4.810907 3.530627 4.753721 7.327500 36 37 38 39 40 36 H 0.000000 37 H 5.552231 0.000000 38 H 6.591578 2.279650 0.000000 39 H 8.314385 4.705795 2.453752 0.000000 40 H 6.591359 6.321156 4.956601 4.303256 0.000000 41 H 4.195518 4.776355 4.296313 4.955367 2.475280 42 H 2.491686 7.491131 8.824419 10.690398 8.998539 43 H 3.228097 6.971492 8.519762 10.598539 9.611415 41 42 43 41 H 0.000000 42 H 6.658471 0.000000 43 H 7.237097 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9198027069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856533604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000032 0.000034 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2168 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2616 618. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001453 -0.000000183 -0.000000039 2 9 -0.000000239 -0.000001606 0.000000078 3 9 -0.000001052 0.000001198 -0.000000044 4 8 0.000001010 0.000000753 0.000000121 5 1 0.000001173 0.000000754 -0.000000255 6 7 -0.000000165 0.000001883 0.000000179 7 7 0.000000573 0.000001634 -0.000000254 8 7 0.000000382 0.000001782 0.000000157 9 7 0.000000118 -0.000000167 -0.000000009 10 7 -0.000001010 -0.000001998 0.000000049 11 6 0.000000893 0.000001524 -0.000000400 12 6 -0.000000136 0.000002131 -0.000000154 13 6 0.000000234 0.000001693 0.000000128 14 6 0.000000293 0.000000910 0.000000010 15 6 -0.000000154 0.000000097 0.000000024 16 6 -0.000000046 -0.000000566 -0.000000095 17 6 -0.000000497 -0.000000916 0.000000016 18 6 -0.000001106 -0.000000692 0.000000133 19 6 -0.000001768 -0.000000351 0.000000303 20 6 -0.000001181 0.000000493 0.000000033 21 6 -0.000000003 0.000000626 -0.000000049 22 6 0.000000396 0.000000116 -0.000000154 23 6 0.000001040 -0.000000708 -0.000000045 24 6 0.000000529 -0.000000677 -0.000000031 25 6 0.000000233 -0.000000966 0.000000009 26 6 0.000000625 -0.000001206 0.000000038 27 6 0.000000395 -0.000001611 -0.000000154 28 6 -0.000000463 -0.000001368 0.000000095 29 6 -0.000000839 -0.000001149 0.000000035 30 6 -0.000000536 -0.000000670 0.000000123 31 6 -0.000000562 -0.000001656 0.000000139 32 1 0.000000977 0.000001446 -0.000000114 33 1 -0.000000716 0.000002329 0.000000035 34 1 0.000000588 -0.000000664 -0.000000059 35 1 -0.000001630 -0.000001378 0.000000200 36 1 -0.000000407 0.000000902 0.000000065 37 1 0.000001631 -0.000001052 -0.000000127 38 1 0.000001223 -0.000001284 -0.000000116 39 1 0.000000699 -0.000001783 -0.000000038 40 1 -0.000001433 -0.000001006 0.000000160 41 1 -0.000000904 -0.000000537 0.000000116 42 1 -0.000000288 0.000001893 0.000000007 43 1 0.000000668 0.000002032 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000077 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -5.23D-11 DEPred=-4.38D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.29818886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55830 0.44170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 -0.00000 -0.00000 2.53837 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000064 0.000004 NO Predicted change in Energy=-2.660022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728564 5.240419 7.314374 2 9 0 -1.080637 8.017014 3.886892 3 9 0 3.943575 9.708314 4.068822 4 8 0 3.113811 5.632467 4.849659 5 1 0 3.281633 5.418358 3.910234 6 7 0 5.204526 7.488165 0.927186 7 7 0 4.348072 6.049852 2.433614 8 7 0 4.956689 7.084307 3.061681 9 7 0 2.067615 7.504439 8.474066 10 7 0 -0.542090 9.411692 15.373053 11 6 0 4.520817 6.341010 1.156814 12 6 0 5.456264 7.929080 2.149097 13 6 0 4.961082 7.153323 4.512973 14 6 0 3.563048 6.915961 5.054277 15 6 0 2.450640 8.030457 4.956257 16 6 0 1.092887 7.559598 4.618168 17 6 0 0.153854 8.435486 4.211276 18 6 0 0.396558 9.854007 4.352504 19 6 0 1.686317 10.264949 4.332845 20 6 0 2.694033 9.394442 4.473588 21 6 0 3.120371 7.537289 6.307372 22 6 0 2.339072 6.871223 7.369661 23 6 0 1.068006 5.464942 8.880148 24 6 0 1.346574 6.719953 9.346402 25 6 0 0.942613 7.281771 10.650074 26 6 0 0.409543 6.470491 11.659729 27 6 0 0.023956 7.013123 12.874823 28 6 0 0.173836 8.386746 13.098889 29 6 0 0.711923 9.207143 12.101336 30 6 0 1.091897 8.653206 10.888968 31 6 0 -0.222004 8.953543 14.356609 32 1 0 4.140644 5.702610 0.372698 33 1 0 5.982622 8.833478 2.414504 34 1 0 0.856277 6.508192 4.715094 35 1 0 -0.442657 10.492064 4.624705 36 1 0 3.766535 8.309398 6.712129 37 1 0 0.510174 4.672866 9.357696 38 1 0 0.301792 5.402417 11.507355 39 1 0 -0.386483 6.377738 13.651164 40 1 0 0.828664 10.270460 12.277063 41 1 0 1.508959 9.282343 10.111923 42 1 0 5.361568 8.118964 4.807370 43 1 0 5.603857 6.362696 4.907909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229600 0.000000 3 F 5.949956 5.304366 0.000000 4 O 2.854371 4.919997 4.232109 0.000000 5 H 3.745912 5.077692 4.343621 0.978021 0.000000 6 N 7.611232 6.967267 4.048325 4.816690 4.108551 7 N 5.598110 5.954211 4.027638 2.744975 1.927819 8 N 5.648550 6.164431 2.987666 2.949730 2.510227 9 N 2.566247 5.587162 5.270908 4.211310 5.162764 10 N 9.354020 11.583050 12.165312 11.763927 12.726499 11 C 6.850074 6.452797 4.489068 4.014822 3.157243 12 C 6.914097 6.764521 3.023119 4.249066 3.759568 13 C 4.685747 6.135169 2.785780 2.416355 2.488764 14 C 3.358692 4.913137 2.985492 1.375151 1.905477 15 C 3.723764 3.689666 2.414871 2.490284 2.933901 16 C 3.612783 2.338418 3.611812 2.802062 3.142719 17 C 4.724128 1.343247 4.000296 4.126232 4.356224 18 C 5.641995 2.402799 3.561325 5.045000 5.309825 19 C 5.842705 3.592787 2.339821 4.874907 5.119870 20 C 5.124266 4.060746 1.350447 3.803958 4.058557 21 C 2.868239 4.872096 3.225232 2.398608 3.203458 22 C 1.742210 5.013674 4.638864 2.912927 3.868704 23 C 1.714175 6.005193 7.030218 4.523077 5.440805 24 C 2.542454 6.113916 6.597543 4.952419 5.915279 25 C 3.988950 7.097517 7.629336 6.409299 7.373517 26 C 4.704785 8.064078 8.977458 7.375120 8.331300 27 C 6.080029 9.111028 10.008653 8.709574 9.670553 28 C 6.765882 9.304369 9.874188 9.180375 10.144018 29 C 6.299480 8.491570 8.672718 8.434109 9.383626 30 C 4.982990 7.358921 7.467243 7.048848 7.997620 31 C 8.196650 10.546531 11.124761 10.608455 11.571507 32 H 7.363330 6.705804 5.453975 4.593745 3.651419 33 H 7.417265 7.261141 2.767638 4.940297 4.603867 34 H 3.020661 2.591157 4.493313 2.425173 2.778109 35 H 6.287153 2.660312 4.490245 6.026172 6.334295 36 H 3.732915 5.618053 2.995894 3.325778 4.055102 37 H 2.445762 6.606337 8.069459 5.293596 6.157238 38 H 4.432043 8.174269 9.334619 7.230857 8.160634 39 H 6.776564 9.925224 11.030114 9.501262 10.452808 40 H 7.123160 8.894853 8.797381 9.049818 9.978165 41 H 4.920534 6.859889 6.529003 6.602164 7.518889 42 H 5.269707 6.508431 2.254372 3.352143 3.524805 43 H 4.697710 6.961444 3.828024 2.595565 2.698120 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172874 6.618412 6.149567 0.000000 10 N 15.665459 14.235334 13.682952 7.618674 0.000000 11 C 1.355047 1.320920 2.090691 7.804738 15.400115 12 C 1.323194 2.200122 1.340159 7.188081 14.596281 13 C 3.609606 2.432523 1.452940 4.917895 12.382506 14 C 4.478253 2.869545 2.437420 3.778569 11.382353 15 C 4.910334 3.726496 3.280991 3.577483 10.925835 16 C 5.525759 4.200933 4.192554 3.977573 11.034988 17 C 6.098520 5.142256 5.120007 4.764526 11.225978 18 C 6.359762 5.811041 5.489285 5.029928 11.069291 19 C 5.629105 5.334703 4.735786 4.991545 11.295134 20 C 4.744832 4.252484 3.528429 4.468594 11.369746 21 C 5.769967 4.327323 3.756563 2.409136 9.955580 22 C 7.077918 5.392151 5.045395 1.301677 8.877464 23 C 9.189877 7.256636 7.183228 2.307307 7.767049 24 C 9.292854 7.566021 7.256956 1.377057 6.865350 25 C 10.617958 8.979142 8.586938 2.459719 5.389568 26 C 11.798940 10.040426 9.745755 3.737204 4.831671 27 C 13.031117 11.342166 10.983382 4.876945 3.509230 28 C 13.200971 11.689030 11.194533 5.074825 2.595166 29 C 12.165524 10.800691 10.209791 4.230152 3.509775 30 C 10.840117 9.427256 8.869301 2.846655 4.832414 31 C 14.558295 13.094841 12.565362 6.476617 1.159962 32 H 2.151165 2.100233 3.131397 8.554309 16.146082 33 H 2.151143 3.228109 2.128609 7.335661 14.519993 34 H 5.849433 4.196172 4.458594 4.073048 11.134534 35 H 7.388215 6.890951 6.573339 5.481328 10.802967 36 H 6.017292 4.873338 4.030271 2.576570 9.736063 37 H 10.051683 8.035451 8.076283 3.350257 7.729699 38 H 11.845975 9.956121 9.789087 4.091145 5.632942 39 H 13.942455 12.180187 11.882166 5.839040 3.491989 40 H 12.478343 11.273565 10.588457 4.862989 3.493079 41 H 10.061594 8.801477 8.150099 2.481051 5.648276 42 H 3.934259 3.308038 2.069268 4.967135 12.172017 43 H 4.155996 2.792312 2.085212 5.150346 12.513524 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054394 3.612583 1.517843 0.000000 15 C 4.644957 4.113904 2.695957 1.577707 0.000000 16 C 5.021615 5.027115 3.890893 2.589624 1.476315 17 C 5.725987 5.711793 4.984415 3.826514 2.448320 18 C 6.289920 5.844739 5.306065 4.376215 2.812313 19 C 5.789547 4.943434 4.520923 3.906187 2.442496 20 C 4.864316 3.896212 3.188052 2.689843 1.467196 21 C 5.469970 4.785515 2.599137 1.467057 1.586589 22 C 6.606103 6.171729 3.887824 2.619374 2.679699 23 C 8.505250 8.404513 6.089243 4.792492 4.887787 24 C 8.791403 8.375724 6.050992 4.834616 4.712722 25 C 10.188746 9.646692 7.336797 6.189784 5.937526 26 C 11.279652 10.865036 8.500522 7.333146 7.178865 27 C 12.569217 12.057784 9.711611 8.584611 8.344306 28 C 12.872234 12.165996 9.907421 8.852442 8.462459 29 C 11.937543 11.099067 8.936261 7.939739 7.447138 30 C 10.574430 9.795786 7.607467 6.570253 6.118093 31 C 14.267244 13.502430 11.269531 10.247524 9.816401 32 H 1.080243 3.137454 4.463135 4.870629 5.411470 33 H 3.151358 1.079550 2.875768 4.061972 4.424958 34 H 5.110592 5.455561 4.160105 2.758248 2.217531 35 H 7.341225 6.891646 6.352957 5.386902 3.813214 36 H 5.941802 4.880685 2.756761 2.175211 2.211893 37 H 9.280216 9.329022 7.030973 5.733317 5.866130 38 H 11.216720 10.978598 8.584639 7.387071 7.378416 39 H 13.423550 12.993918 10.616238 9.476019 9.294200 40 H 12.358499 11.378596 9.331372 8.420104 7.825766 41 H 9.895286 8.989947 6.913618 5.949691 5.388401 42 H 4.146629 2.666728 1.086057 2.177809 2.916077 43 H 3.904377 3.175908 1.092806 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727803 2.346115 1.339060 0.000000 21 C 2.639053 3.741737 4.075273 3.659972 2.644531 22 C 3.097992 4.146986 4.666219 4.600622 3.857443 23 C 4.748966 5.608758 6.341474 6.640809 6.123945 24 C 4.808905 5.543929 5.971921 6.149649 5.719515 25 C 6.040171 6.588726 6.824511 7.025655 6.758685 26 C 7.157981 7.707531 8.052570 8.349329 8.087583 27 C 8.343477 8.780492 8.991072 9.289952 9.131305 28 C 8.570383 8.887768 8.871398 9.091687 9.042270 29 C 7.671854 7.947322 7.782177 7.900497 7.883297 30 C 6.365448 6.746769 6.682124 6.777449 6.653824 31 C 9.925184 10.165502 10.063576 10.287727 10.313669 32 H 5.546282 6.172341 6.862299 6.520845 5.704350 33 H 5.512568 6.112391 6.000120 4.918066 3.920373 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477825 4.395637 4.394359 3.716514 2.708993 37 H 5.579955 6.385131 7.204794 7.609456 7.135616 38 H 7.262242 7.902795 8.427189 8.776943 8.434036 39 H 9.229320 9.676661 9.958045 10.307181 10.139920 40 H 8.128792 8.299362 7.947250 7.990382 8.071011 41 H 5.772548 6.113191 5.893652 5.864701 5.762619 42 H 4.309329 5.251266 5.279072 4.282277 2.975567 43 H 4.676042 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217080 1.367496 0.000000 25 C 4.864872 3.588838 2.539533 1.475934 0.000000 26 C 6.093798 4.721054 3.028328 2.508334 1.400622 27 C 7.279694 5.973836 4.409573 3.779553 2.421903 28 C 7.451734 6.309446 5.209054 4.270207 2.794402 29 C 6.493000 5.522036 4.950445 3.765442 2.422073 30 C 5.133323 4.137202 3.768416 2.486330 1.400069 31 C 8.829919 7.727394 6.620128 5.705395 4.229606 32 H 6.295027 7.319072 9.048442 9.453528 10.878677 33 H 5.002700 6.455965 8.792329 8.602973 9.779269 34 H 2.953051 3.062221 4.298939 4.662001 5.985805 35 H 4.925163 5.327598 6.757430 6.302745 6.966350 36 H 1.085130 2.130339 4.480323 3.914325 4.953581 37 H 4.931787 3.482804 1.080098 2.211393 2.943404 38 H 6.288234 4.840291 2.737373 2.738099 2.162765 39 H 8.220332 6.865090 5.070634 4.653125 3.404455 40 H 6.954089 6.157820 5.889764 4.632829 3.404753 41 H 4.485139 3.744675 4.035376 2.679222 2.147707 42 H 2.758861 4.154236 6.485833 6.219343 7.373279 43 H 3.083159 4.120393 6.095785 6.160545 7.452808 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788496 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453858 1.435204 2.454138 3.720359 32 H 11.912507 13.227536 13.597650 12.712153 11.339878 33 H 11.050661 12.175289 12.169537 11.034247 9.786125 34 H 6.959091 8.217597 8.618741 7.865223 6.540132 35 H 8.148059 8.965780 8.753526 7.673597 6.706508 36 H 6.255376 7.325710 7.328313 6.259405 4.971708 37 H 2.922488 4.252457 5.282286 5.303577 4.304220 38 H 1.084255 2.131088 3.384608 3.872590 3.402102 39 H 2.146642 1.083918 2.157563 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392776 3.871461 3.392140 2.144454 1.083307 42 H 8.613643 9.736364 9.784353 8.718100 7.449923 43 H 8.519366 9.748337 10.033646 9.152447 7.834366 31 32 33 34 35 31 C 0.000000 32 H 15.005034 0.000000 33 H 13.458294 4.167036 0.000000 34 H 10.005061 5.503857 6.081043 0.000000 35 H 9.855237 7.875601 6.994291 4.191257 0.000000 36 H 8.646471 6.864669 4.863669 3.962587 5.180605 37 H 6.621889 9.745300 9.770686 5.004194 7.561227 38 H 4.582915 11.781659 11.257173 6.903985 8.592415 39 H 2.675720 14.045225 13.147573 9.023016 9.920071 40 H 2.676320 13.173776 11.220440 8.446230 7.760409 41 H 4.595836 10.704801 8.914337 6.103087 5.948260 42 H 11.093276 5.195742 2.573334 4.785472 6.273277 43 H 11.398732 4.810909 3.530623 4.753721 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591599 2.279628 0.000000 39 H 8.314390 4.705789 2.453750 0.000000 40 H 6.591308 6.321170 4.956600 4.303257 0.000000 41 H 4.195459 4.776370 4.296314 4.955366 2.475279 42 H 2.491687 7.491133 8.824441 10.690400 8.998471 43 H 3.228097 6.971495 8.519784 10.598533 9.611323 41 42 43 41 H 0.000000 42 H 6.658403 0.000000 43 H 7.237008 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259038 0.0643752 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9183750374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8842257270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000010 -0.000025 0.000015 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1749 1298. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000202 -0.000000129 2 9 -0.000000242 -0.000001644 0.000000047 3 9 -0.000001241 0.000001166 0.000000077 4 8 0.000001126 0.000000722 -0.000000001 5 1 0.000001234 0.000000805 -0.000000166 6 7 -0.000000138 0.000002001 0.000000129 7 7 0.000000816 0.000001388 -0.000000171 8 7 0.000000075 0.000001829 0.000000036 9 7 0.000000064 -0.000000174 -0.000000077 10 7 -0.000001011 -0.000001963 0.000000070 11 6 0.000000679 0.000001624 -0.000000130 12 6 0.000000038 0.000002034 -0.000000117 13 6 0.000000282 0.000001712 -0.000000037 14 6 0.000000161 0.000000493 -0.000000106 15 6 -0.000000162 0.000000595 0.000000020 16 6 -0.000000017 -0.000000506 -0.000000000 17 6 -0.000000537 -0.000001016 0.000000132 18 6 -0.000001267 -0.000000962 0.000000180 19 6 -0.000001416 -0.000000044 0.000000128 20 6 -0.000001092 0.000000368 0.000000043 21 6 0.000000015 0.000000554 -0.000000056 22 6 0.000000441 0.000000074 0.000000004 23 6 0.000001245 -0.000000722 -0.000000092 24 6 0.000000465 -0.000000597 -0.000000031 25 6 0.000000215 -0.000000865 0.000000025 26 6 0.000000710 -0.000001194 -0.000000051 27 6 0.000000384 -0.000001419 -0.000000006 28 6 -0.000000446 -0.000001490 0.000000030 29 6 -0.000000875 -0.000001129 0.000000088 30 6 -0.000000597 -0.000000819 0.000000068 31 6 -0.000000591 -0.000001703 0.000000145 32 1 0.000000974 0.000001454 -0.000000117 33 1 -0.000000728 0.000002404 0.000000045 34 1 0.000000577 -0.000000626 -0.000000021 35 1 -0.000001683 -0.000001297 0.000000148 36 1 -0.000000382 0.000000886 0.000000044 37 1 0.000001596 -0.000001051 -0.000000119 38 1 0.000001299 -0.000001327 -0.000000108 39 1 0.000000754 -0.000001776 -0.000000029 40 1 -0.000001506 -0.000001007 0.000000141 41 1 -0.000000942 -0.000000524 0.000000070 42 1 -0.000000326 0.000001932 -0.000000006 43 1 0.000000694 0.000002013 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000058 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities 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= 4.91D-11 DEPred=-2.66D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.12351005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56012 0.43988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 -0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 -0.00000 0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 0.00000 0.00000 2.49618 R11 2.53253 0.00000 -0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 -0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 0.00000 0.00000 2.05235 R20 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 -0.00000 0.00000 0.00000 2.78983 R24 2.77260 0.00000 -0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73263 0.00000 -0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R30 2.05754 0.00000 0.00000 -0.00000 0.00000 2.05754 R31 2.53046 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.678758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728616 5.240397 7.314390 2 9 0 -1.080641 8.017070 3.886988 3 9 0 3.943596 9.708299 4.068804 4 8 0 3.113801 5.632460 4.849647 5 1 0 3.281605 5.418360 3.910216 6 7 0 5.204516 7.488159 0.927166 7 7 0 4.348024 6.049863 2.433587 8 7 0 4.956677 7.084294 3.061658 9 7 0 2.067635 7.504430 8.474065 10 7 0 -0.542185 9.411712 15.373002 11 6 0 4.520771 6.341024 1.156789 12 6 0 5.456277 7.929056 2.149078 13 6 0 4.961085 7.153298 4.512952 14 6 0 3.563055 6.915947 5.054270 15 6 0 2.450661 8.030458 4.956274 16 6 0 1.092895 7.559618 4.618209 17 6 0 0.153863 8.435523 4.211348 18 6 0 0.396589 9.854039 4.352584 19 6 0 1.686353 10.264962 4.332897 20 6 0 2.694062 9.394442 4.473607 21 6 0 3.120404 7.537272 6.307375 22 6 0 2.339106 6.871207 7.369666 23 6 0 1.068047 5.464925 8.880159 24 6 0 1.346599 6.719943 9.346403 25 6 0 0.942618 7.281768 10.650065 26 6 0 0.409602 6.470480 11.659743 27 6 0 0.023991 7.013119 12.874826 28 6 0 0.173793 8.386755 13.098859 29 6 0 0.711827 9.207160 12.101284 30 6 0 1.091826 8.653217 10.888927 31 6 0 -0.222074 8.953560 14.356568 32 1 0 4.140573 5.702642 0.372669 33 1 0 5.982666 8.833435 2.414488 34 1 0 0.856273 6.508214 4.715131 35 1 0 -0.442611 10.492105 4.624811 36 1 0 3.766584 8.309367 6.712131 37 1 0 0.510216 4.672850 9.357709 38 1 0 0.301915 5.402396 11.507394 39 1 0 -0.386406 6.377729 13.651185 40 1 0 0.828507 10.270488 12.276986 41 1 0 1.508848 9.282359 10.111864 42 1 0 5.361585 8.118932 4.807351 43 1 0 5.603857 6.362661 4.907875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229620 0.000000 3 F 5.949968 5.304363 0.000000 4 O 2.854367 4.920002 4.232108 0.000000 5 H 3.745910 5.077698 4.343611 0.978022 0.000000 6 N 7.611239 6.967316 4.048312 4.816697 4.108558 7 N 5.598105 5.954216 4.027611 2.744974 1.927818 8 N 5.648545 6.164450 2.987654 2.949732 2.510230 9 N 2.566247 5.587102 5.270919 4.211311 5.162763 10 N 9.354017 11.582896 12.165323 11.763927 12.726495 11 C 6.850078 6.452824 4.489043 4.014826 3.157247 12 C 6.914102 6.764568 3.023121 4.249073 3.759575 13 C 4.685735 6.135176 2.785782 2.416355 2.488766 14 C 3.358688 4.913139 2.985496 1.375151 1.905476 15 C 3.723775 3.689667 2.414872 2.490285 2.933898 16 C 3.612800 2.338419 3.611810 2.802064 3.142720 17 C 4.724145 1.343247 4.000294 4.126235 4.356227 18 C 5.642011 2.402799 3.561324 5.045002 5.309826 19 C 5.842718 3.592786 2.339821 4.874907 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872090 3.225245 2.398609 3.203458 22 C 1.742210 5.013653 4.638876 2.912927 3.868703 23 C 1.714175 6.005169 7.030231 4.523075 5.440803 24 C 2.542454 6.113857 6.597554 4.952418 5.915276 25 C 3.988949 7.097426 7.629346 6.409298 7.373514 26 C 4.704784 8.064023 8.977468 7.375119 8.331297 27 C 6.080028 9.110948 10.008663 8.709572 9.670550 28 C 6.765879 9.304237 9.874198 9.180375 10.144013 29 C 6.299478 8.491402 8.672727 8.434109 9.383621 30 C 4.982987 7.358767 7.467253 7.048848 7.997614 31 C 8.196648 10.546386 11.124771 10.608455 11.571502 32 H 7.363335 6.705825 5.453943 4.593748 3.651422 33 H 7.417271 7.261199 2.767662 4.940306 4.603876 34 H 3.020677 2.591158 4.493310 2.425174 2.778111 35 H 6.287169 2.660312 4.490246 6.026173 6.334296 36 H 3.732909 5.618048 2.995917 3.325779 4.055102 37 H 2.445764 6.606317 8.069471 5.293594 6.157236 38 H 4.432043 8.174262 9.334627 7.230853 8.160632 39 H 6.776563 9.925167 11.030125 9.501261 10.452807 40 H 7.123157 8.894650 8.797390 9.049820 9.978159 41 H 4.920530 6.859700 6.529012 6.602164 7.518882 42 H 5.269695 6.508434 2.254381 3.352144 3.524806 43 H 4.697690 6.961450 3.828029 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665465 14.235331 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090692 7.804737 15.400110 12 C 1.323194 2.200122 1.340159 7.188092 14.596300 13 C 3.609605 2.432524 1.452940 4.917902 12.382532 14 C 4.478259 2.869540 2.437421 3.778570 11.382358 15 C 4.910348 3.726486 3.280992 3.577466 10.925805 16 C 5.525788 4.200929 4.192564 3.977536 11.034914 17 C 6.098561 5.142256 5.120022 4.764473 11.225860 18 C 6.359799 5.811037 5.489297 5.029877 11.069171 19 C 5.629130 5.334692 4.735791 4.991512 11.295058 20 C 4.744844 4.252468 3.528429 4.468581 11.369714 21 C 5.769973 4.327317 3.756563 2.409138 9.955585 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183227 2.307308 7.767045 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586943 2.459720 5.389567 26 C 11.798944 10.040421 9.745754 3.737201 4.831670 27 C 13.031120 11.342161 10.983384 4.876943 3.509228 28 C 13.200975 11.689025 11.194542 5.074826 2.595166 29 C 12.165530 10.800686 10.209806 4.230156 3.509776 30 C 10.840123 9.427251 8.869314 2.846661 4.832415 31 C 14.558301 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554304 16.146065 33 H 2.151142 3.228110 2.128609 7.335679 14.520026 34 H 5.849460 4.196172 4.458604 4.073012 11.134460 35 H 7.388255 6.890948 6.573350 5.481267 10.802813 36 H 6.017296 4.873333 4.030270 2.576580 9.736085 37 H 10.051690 8.035447 8.076282 3.350258 7.729690 38 H 11.845976 9.956114 9.789078 4.091137 5.632942 39 H 13.942458 12.180183 11.882165 5.839037 3.491987 40 H 12.478350 11.273561 10.588478 4.862996 3.493080 41 H 10.061600 8.801472 8.150118 2.481061 5.648277 42 H 3.934257 3.308037 2.069268 4.967143 12.172049 43 H 4.155991 2.792322 2.085213 5.150360 12.513570 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481020 2.536714 0.000000 14 C 4.054395 3.612592 1.517844 0.000000 15 C 4.644958 4.113923 2.695955 1.577706 0.000000 16 C 5.021627 5.027146 3.890896 2.589624 1.476316 17 C 5.726006 5.711835 4.984421 3.826515 2.448320 18 C 6.289934 5.844780 5.306068 4.376215 2.812313 19 C 5.789550 4.943465 4.520923 3.906187 2.442494 20 C 4.864311 3.896232 3.188052 2.689843 1.467197 21 C 5.469971 4.785524 2.599134 1.467058 1.586588 22 C 6.606104 6.171738 3.887823 2.619373 2.679695 23 C 8.505252 8.404520 6.089241 4.792490 4.887786 24 C 8.791402 8.375733 6.050997 4.834616 4.712710 25 C 10.188743 9.646703 7.336808 6.189785 5.937507 26 C 11.279651 10.865041 8.500521 7.333143 7.178854 27 C 12.569215 12.057793 9.711617 8.584610 8.344290 28 C 12.872229 12.166011 9.907441 8.852445 8.462432 29 C 11.937536 11.099088 8.936293 7.939746 7.447102 30 C 10.574423 9.795806 7.607496 6.570259 6.118058 31 C 14.267239 13.502448 11.269555 10.247528 9.816372 32 H 1.080243 3.137455 4.463136 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061985 4.424986 34 H 5.110607 5.455589 4.160107 2.758247 2.217532 35 H 7.341241 6.891687 6.352958 5.386901 3.813213 36 H 5.941801 4.880691 2.756758 2.175212 2.211894 37 H 9.280219 9.329028 7.030970 5.733315 5.866131 38 H 11.216720 10.978595 8.584623 7.387062 7.378414 39 H 13.423550 12.993923 10.616237 9.476016 9.294189 40 H 12.358490 11.378623 9.331415 8.420114 7.825723 41 H 9.895278 8.989972 6.913658 5.949701 5.388356 42 H 4.146629 2.666727 1.086057 2.177809 2.916073 43 H 3.904381 3.175899 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784328 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741730 4.075265 3.659968 2.644533 22 C 3.097979 4.146968 4.666202 4.600612 3.857443 23 C 4.748955 5.608741 6.341459 6.640802 6.123947 24 C 4.808872 5.543881 5.971876 6.149621 5.719506 25 C 6.040123 6.588654 6.824441 7.025611 6.758668 26 C 7.157955 7.707488 8.052527 8.349303 8.087574 27 C 8.343438 8.780430 8.991010 9.289914 9.131291 28 C 8.570317 8.887666 8.871295 9.091622 9.042243 29 C 7.671768 7.947190 7.782041 7.900410 7.883259 30 C 6.365365 6.746646 6.681999 6.777368 6.653789 31 C 9.925113 10.165391 10.063463 10.287655 10.313639 32 H 5.546288 6.172354 6.862306 6.520841 5.704338 33 H 5.512609 6.112444 6.000176 4.918116 3.920410 34 H 1.082050 2.112272 3.396659 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477823 4.395632 4.394353 3.716513 2.709000 37 H 5.579947 6.385118 7.204784 7.609452 7.135620 38 H 7.262240 7.902788 8.427182 8.776938 8.434036 39 H 9.229294 9.676618 9.958001 10.307154 10.139911 40 H 8.128689 8.299202 7.947082 7.990274 8.070964 41 H 5.772444 6.113036 5.893491 5.864596 5.762572 42 H 4.309330 5.251268 5.279072 4.282275 2.975566 43 H 4.676045 5.872337 6.293943 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889217 2.423800 0.000000 24 C 3.612493 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539531 1.475934 0.000000 26 C 6.093794 4.721051 3.028329 2.508333 1.400622 27 C 7.279693 5.973833 4.409572 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950440 3.765441 2.422072 30 C 5.133330 4.137205 3.768411 2.486330 1.400069 31 C 8.829923 7.727395 6.620124 5.705394 4.229605 32 H 6.295026 7.319071 9.048442 9.453523 10.878669 33 H 5.002714 6.455978 8.792340 8.602989 9.779288 34 H 2.953047 3.062207 4.298925 4.661966 5.985757 35 H 4.925153 5.327577 6.757411 6.302690 6.966262 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931788 3.482805 1.080099 2.211392 2.943401 38 H 6.288225 4.840284 2.737377 2.738097 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954100 6.157824 5.889758 4.632829 3.404753 41 H 4.485151 3.744680 4.035370 2.679222 2.147707 42 H 2.758858 4.154234 6.485830 6.219348 7.373292 43 H 3.083156 4.120393 6.095781 6.160555 7.452829 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413282 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912504 13.227530 13.597636 12.712134 11.339861 33 H 11.050671 12.175304 12.169564 11.034283 9.786159 34 H 6.959064 8.217558 8.618676 7.865140 6.540052 35 H 8.148005 8.965702 8.753395 7.673425 6.706352 36 H 6.255374 7.325714 7.328331 6.259436 4.971740 37 H 2.922491 4.252457 5.282279 5.303566 4.304210 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872536 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613641 9.736370 9.784376 8.718139 7.449958 43 H 8.519368 9.748350 10.033682 9.152500 7.834415 31 32 33 34 35 31 C 0.000000 32 H 15.005019 0.000000 33 H 13.458324 4.167037 0.000000 34 H 10.004991 5.503867 6.081078 0.000000 35 H 9.855092 7.875611 6.994347 4.191257 0.000000 36 H 8.646491 6.864667 4.863681 3.962584 5.180596 37 H 6.621881 9.745302 9.770696 5.004183 7.561212 38 H 4.582916 11.781662 11.257171 6.903983 8.592403 39 H 2.675719 14.045223 13.147583 9.022990 9.920014 40 H 2.676319 13.173752 11.220487 8.446130 7.760195 41 H 4.595836 10.704778 8.914380 6.102988 5.948061 42 H 11.093304 5.195741 2.573333 4.785473 6.273274 43 H 11.398773 4.810916 3.530609 4.753724 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591583 2.279643 0.000000 39 H 8.314387 4.705792 2.453752 0.000000 40 H 6.591351 6.321158 4.956601 4.303256 0.000000 41 H 4.195507 4.776358 4.296313 4.955367 2.475280 42 H 2.491682 7.491130 8.824422 10.690398 8.998524 43 H 3.228091 6.971490 8.519763 10.598536 9.611393 41 42 43 41 H 0.000000 42 H 6.658454 0.000000 43 H 7.237074 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259056 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9196478870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854985456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000003 0.000008 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1201. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1906 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1201. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2702 1722. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001119 -0.000000393 -0.000000190 2 9 -0.000000326 -0.000001706 0.000000056 3 9 -0.000001247 0.000001104 0.000000176 4 8 0.000001089 0.000000424 -0.000000414 5 1 0.000001132 0.000000777 0.000000019 6 7 0.000000330 0.000002064 -0.000000403 7 7 0.000000897 0.000001391 0.000000134 8 7 0.000000270 0.000001673 -0.000000273 9 7 -0.000000000 -0.000000062 0.000000098 10 7 -0.000000844 -0.000001902 0.000000211 11 6 0.000000459 0.000001795 0.000000208 12 6 -0.000000508 0.000002011 0.000000150 13 6 0.000000203 0.000001640 -0.000000137 14 6 0.000000603 0.000001235 -0.000000088 15 6 -0.000000375 0.000000022 0.000000031 16 6 0.000000064 -0.000000373 0.000000072 17 6 -0.000000458 -0.000000938 0.000000010 18 6 -0.000001493 -0.000000894 0.000000129 19 6 -0.000001380 -0.000000030 0.000000047 20 6 -0.000000905 0.000000435 0.000000153 21 6 -0.000000013 0.000000495 0.000000112 22 6 0.000000435 0.000000038 0.000000027 23 6 0.000001331 -0.000000719 -0.000000149 24 6 0.000000524 -0.000000496 -0.000000070 25 6 0.000000175 -0.000000802 -0.000000033 26 6 0.000000674 -0.000001282 -0.000000112 27 6 0.000000328 -0.000001482 0.000000107 28 6 -0.000000284 -0.000001444 0.000000029 29 6 -0.000000861 -0.000000971 0.000000191 30 6 -0.000000547 -0.000000929 0.000000003 31 6 -0.000000914 -0.000001789 0.000000001 32 1 0.000001030 0.000001451 -0.000000104 33 1 -0.000000758 0.000002361 0.000000029 34 1 0.000000588 -0.000000577 -0.000000052 35 1 -0.000001586 -0.000001345 0.000000207 36 1 -0.000000418 0.000000949 -0.000000038 37 1 0.000001699 -0.000001046 -0.000000178 38 1 0.000001234 -0.000001227 -0.000000082 39 1 0.000000723 -0.000001766 -0.000000064 40 1 -0.000001414 -0.000001065 0.000000153 41 1 -0.000000900 -0.000000531 0.000000103 42 1 -0.000000330 0.000001872 0.000000003 43 1 0.000000652 0.000002032 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000069 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.52D-10 DEPred=-4.68D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.56427483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68690 0.31310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 -0.00000 -0.00000 -0.00000 3.23932 R3 2.53837 0.00000 0.00000 0.00000 0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 -0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19201 0.00000 0.00000 0.00000 0.00000 2.19201 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98144 R22 2.77234 0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 0.00000 2.99822 R26 2.54554 0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 -0.00000 -0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 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-0.00160 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000017 0.000004 NO Predicted change in Energy=-1.410672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728607 5.240400 7.314389 2 9 0 -1.080633 8.017051 3.886957 3 9 0 3.943599 9.708305 4.068831 4 8 0 3.113806 5.632461 4.849651 5 1 0 3.281613 5.418360 3.910222 6 7 0 5.204501 7.488168 0.927168 7 7 0 4.348034 6.049860 2.433593 8 7 0 4.956676 7.084299 3.061662 9 7 0 2.067634 7.504429 8.474068 10 7 0 -0.542167 9.411711 15.373012 11 6 0 4.520771 6.341024 1.156795 12 6 0 5.456260 7.929069 2.149080 13 6 0 4.961087 7.153303 4.512956 14 6 0 3.563057 6.915950 5.054274 15 6 0 2.450658 8.030457 4.956275 16 6 0 1.092897 7.559612 4.618202 17 6 0 0.153867 8.435511 4.211325 18 6 0 0.396586 9.854029 4.352553 19 6 0 1.686349 10.264959 4.332878 20 6 0 2.694058 9.394442 4.473609 21 6 0 3.120400 7.537273 6.307378 22 6 0 2.339103 6.871208 7.369668 23 6 0 1.068041 5.464927 8.880159 24 6 0 1.346596 6.719944 9.346406 25 6 0 0.942619 7.281767 10.650069 26 6 0 0.409583 6.470483 11.659739 27 6 0 0.023975 7.013122 12.874824 28 6 0 0.173800 8.386754 13.098865 29 6 0 0.711853 9.207155 12.101297 30 6 0 1.091848 8.653213 10.888940 31 6 0 -0.222063 8.953558 14.356576 32 1 0 4.140579 5.702637 0.372677 33 1 0 5.982636 8.833455 2.414489 34 1 0 0.856277 6.508209 4.715130 35 1 0 -0.442620 10.492093 4.624764 36 1 0 3.766577 8.309373 6.712132 37 1 0 0.510210 4.672851 9.357708 38 1 0 0.301877 5.402402 11.507384 39 1 0 -0.386436 6.377734 13.651177 40 1 0 0.828551 10.270481 12.277006 41 1 0 1.508884 9.282353 10.111882 42 1 0 5.361585 8.118937 4.807354 43 1 0 5.603859 6.362666 4.907877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229619 0.000000 3 F 5.949959 5.304368 0.000000 4 O 2.854369 4.919996 4.232109 0.000000 5 H 3.745912 5.077689 4.343618 0.978021 0.000000 6 N 7.611234 6.967278 4.048324 4.816692 4.108553 7 N 5.598106 5.954203 4.027629 2.744973 1.927817 8 N 5.648546 6.164433 2.987662 2.949730 2.510227 9 N 2.566247 5.587124 5.270904 4.211311 5.162763 10 N 9.354018 11.582939 12.165302 11.763928 12.726496 11 C 6.850075 6.452796 4.489061 4.014822 3.157243 12 C 6.914098 6.764534 3.023122 4.249068 3.759570 13 C 4.685739 6.135170 2.785779 2.416355 2.488764 14 C 3.358689 4.913136 2.985492 1.375151 1.905477 15 C 3.723772 3.689666 2.414871 2.490285 2.933900 16 C 3.612797 2.338418 3.611813 2.802063 3.142718 17 C 4.724146 1.343247 4.000297 4.126232 4.356221 18 C 5.642014 2.402799 3.561325 5.045000 5.309821 19 C 5.842721 3.592788 2.339821 4.874908 5.119867 20 C 5.124275 4.060746 1.350447 3.803958 4.058554 21 C 2.868238 4.872094 3.225233 2.398608 3.203458 22 C 1.742210 5.013664 4.638864 2.912928 3.868704 23 C 1.714175 6.005182 7.030218 4.523076 5.440804 24 C 2.542454 6.113879 6.597539 4.952419 5.915277 25 C 3.988950 7.097456 7.629329 6.409299 7.373515 26 C 4.704785 8.064041 8.977452 7.375121 8.331299 27 C 6.080029 9.110971 10.008645 8.709574 9.670552 28 C 6.765880 9.304275 9.874178 9.180376 10.144015 29 C 6.299479 8.491451 8.672707 8.434109 9.383622 30 C 4.982988 7.358814 7.467234 7.048848 7.997615 31 C 8.196649 10.546427 11.124751 10.608456 11.571503 32 H 7.363331 6.705798 5.453965 4.593744 3.651419 33 H 7.417266 7.261160 2.767650 4.940300 4.603870 34 H 3.020670 2.591157 4.493315 2.425174 2.778112 35 H 6.287177 2.660311 4.490245 6.026173 6.334292 36 H 3.732912 5.618052 2.995896 3.325779 4.055102 37 H 2.445763 6.606329 8.069460 5.293595 6.157237 38 H 4.432044 8.174267 9.334614 7.230856 8.160635 39 H 6.776564 9.925184 11.030107 9.501263 10.452808 40 H 7.123158 8.894709 8.797369 9.049819 9.978160 41 H 4.920531 6.859758 6.528992 6.602164 7.518883 42 H 5.269699 6.508432 2.254372 3.352143 3.524805 43 H 4.697697 6.961444 3.828023 2.595565 2.698122 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172875 6.618408 6.149569 0.000000 10 N 15.665459 14.235332 13.682962 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804734 15.400107 12 C 1.323194 2.200122 1.340159 7.188085 14.596291 13 C 3.609606 2.432523 1.452940 4.917903 12.382529 14 C 4.478255 2.869541 2.437420 3.778570 11.382357 15 C 4.910339 3.726490 3.280990 3.577468 10.925807 16 C 5.525768 4.200927 4.192556 3.977545 11.034928 17 C 6.098528 5.142247 5.120007 4.764493 11.225893 18 C 6.359764 5.811028 5.489282 5.029901 11.069210 19 C 5.629105 5.334690 4.735782 4.991528 11.295081 20 C 4.744833 4.252473 3.528426 4.468582 11.369716 21 C 5.769968 4.327319 3.756562 2.409137 9.955583 22 C 7.077920 5.392148 5.045395 1.301677 8.877464 23 C 9.189878 7.256632 7.183227 2.307307 7.767047 24 C 9.292855 7.566017 7.256957 1.377057 6.865349 25 C 10.617958 8.979138 8.586942 2.459719 5.389567 26 C 11.798940 10.040423 9.745755 3.737202 4.831671 27 C 13.031116 11.342163 10.983385 4.876944 3.509229 28 C 13.200970 11.689026 11.194540 5.074826 2.595166 29 C 12.165523 10.800687 10.209801 4.230155 3.509776 30 C 10.840116 9.427252 8.869310 2.846659 4.832414 31 C 14.558295 13.094837 12.565371 6.476619 1.159962 32 H 2.151165 2.100233 3.131396 8.554303 16.146064 33 H 2.151143 3.228109 2.128609 7.335670 14.520012 34 H 5.849447 4.196173 4.458599 4.073015 11.134469 35 H 7.388217 6.890938 6.573336 5.481300 10.802868 36 H 6.017292 4.873334 4.030270 2.576578 9.736080 37 H 10.051685 8.035447 8.076282 3.350257 7.729694 38 H 11.845974 9.956117 9.789083 4.091140 5.632943 39 H 13.942454 12.180185 11.882168 5.839038 3.491989 40 H 12.478342 11.273561 10.588472 4.862993 3.493080 41 H 10.061593 8.801472 8.150111 2.481058 5.648277 42 H 3.934258 3.308037 2.069268 4.967144 12.172045 43 H 4.155994 2.792316 2.085212 5.150362 12.513567 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481018 2.536714 0.000000 14 C 4.054393 3.612586 1.517844 0.000000 15 C 4.644955 4.113911 2.695957 1.577708 0.000000 16 C 5.021615 5.027126 3.890894 2.589624 1.476314 17 C 5.725983 5.711804 4.984416 3.826514 2.448320 18 C 6.289911 5.844746 5.306064 4.376215 2.812313 19 C 5.789536 4.943439 4.520922 3.906189 2.442497 20 C 4.864309 3.896217 3.188051 2.689843 1.467196 21 C 5.469968 4.785518 2.599136 1.467057 1.586589 22 C 6.606101 6.171732 3.887825 2.619373 2.679696 23 C 8.505248 8.404515 6.089243 4.792490 4.887785 24 C 8.791399 8.375728 6.050998 4.834616 4.712711 25 C 10.188740 9.646697 7.336808 6.189785 5.937509 26 C 11.279648 10.865038 8.500526 7.333144 7.178853 27 C 12.569213 12.057788 9.711620 8.584611 8.344290 28 C 12.872227 12.166004 9.907440 8.852445 8.462435 29 C 11.937534 11.099078 8.936287 7.939744 7.447107 30 C 10.574421 9.795796 7.607490 6.570257 6.118063 31 C 14.267236 13.502440 11.269553 10.247527 9.816375 32 H 1.080243 3.137454 4.463135 4.870627 5.411465 33 H 3.151358 1.079550 2.875767 4.061977 4.424969 34 H 5.110599 5.455575 4.160106 2.758247 2.217531 35 H 7.341215 6.891653 6.352957 5.386903 3.813215 36 H 5.941800 4.880687 2.756761 2.175211 2.211893 37 H 9.280215 9.329023 7.030972 5.733316 5.866129 38 H 11.216719 10.978595 8.584633 7.387066 7.378412 39 H 13.423547 12.993921 10.616242 9.476018 9.294188 40 H 12.358488 11.378611 9.331405 8.420110 7.825729 41 H 9.895275 8.989959 6.913648 5.949697 5.388364 42 H 4.146629 2.666728 1.086057 2.177809 2.916076 43 H 3.904378 3.175904 1.092807 2.119535 3.567429 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784331 2.389594 1.353788 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639050 3.741736 4.075274 3.659975 2.644532 22 C 3.097983 4.146979 4.666216 4.600622 3.857443 23 C 4.748958 5.608752 6.341473 6.640811 6.123945 24 C 4.808879 5.543900 5.971899 6.149636 5.719506 25 C 6.040133 6.588678 6.824470 7.025629 6.758668 26 C 7.157958 7.707503 8.052547 8.349315 8.087573 27 C 8.343444 8.780449 8.991035 9.289929 9.131290 28 C 8.570330 8.887696 8.871331 9.091644 9.042244 29 C 7.671787 7.947229 7.782087 7.900438 7.883264 30 C 6.365384 6.746684 6.682043 6.777396 6.653793 31 C 9.925126 10.165423 10.063501 10.287678 10.313641 32 H 5.546279 6.172333 6.862285 6.520830 5.704339 33 H 5.512584 6.112408 6.000135 4.918079 3.920386 34 H 1.082050 2.112272 3.396658 3.866304 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326625 36 H 3.477823 4.395637 4.394362 3.716519 2.708996 37 H 5.579949 6.385127 7.204796 7.609460 7.135618 38 H 7.262238 7.902793 8.427192 8.776945 8.434033 39 H 9.229296 9.676631 9.958020 10.307165 10.139908 40 H 8.128712 8.299248 7.947137 7.990307 8.070971 41 H 5.772469 6.113083 5.893547 5.864631 5.762580 42 H 4.309330 5.251266 5.279072 4.282277 2.975567 43 H 4.676043 5.872332 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093796 4.721052 3.028329 2.508333 1.400622 27 C 7.279694 5.973834 4.409573 3.779553 2.421903 28 C 7.451736 6.309446 5.209052 4.270206 2.794402 29 C 6.493005 5.522038 4.950442 3.765442 2.422073 30 C 5.133328 4.137204 3.768413 2.486330 1.400069 31 C 8.829922 7.727395 6.620125 5.705395 4.229605 32 H 6.295024 7.319069 9.048439 9.453521 10.878667 33 H 5.002706 6.455970 8.792333 8.602980 9.779279 34 H 2.953046 3.062207 4.298924 4.661969 5.985762 35 H 4.925166 5.327597 6.757432 6.302722 6.966303 36 H 1.085130 2.130341 4.480324 3.914331 4.953590 37 H 4.931787 3.482804 1.080098 2.211392 2.943402 38 H 6.288228 4.840286 2.737376 2.738098 2.162765 39 H 8.220330 6.865088 5.070635 4.653124 3.404455 40 H 6.954097 6.157823 5.889760 4.632829 3.404753 41 H 4.485147 3.744678 4.035372 2.679222 2.147706 42 H 2.758860 4.154236 6.485833 6.219349 7.373292 43 H 3.083159 4.120396 6.095786 6.160557 7.452830 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912502 13.227528 13.597635 12.712134 11.339861 33 H 11.050666 12.175298 12.169553 11.034268 9.786144 34 H 6.959062 8.217558 8.618684 7.865153 6.540065 35 H 8.148035 8.965738 8.753446 7.673489 6.706413 36 H 6.255376 7.325715 7.328328 6.259429 4.971732 37 H 2.922491 4.252457 5.282282 5.303570 4.304213 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084044 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613646 9.736374 9.784375 8.718132 7.449952 43 H 8.519376 9.748356 10.033681 9.152493 7.834408 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.458312 4.167036 0.000000 34 H 10.005000 5.503862 6.081059 0.000000 35 H 9.855146 7.875585 6.994306 4.191256 0.000000 36 H 8.646487 6.864666 4.863674 3.962582 5.180609 37 H 6.621884 9.745298 9.770689 5.004181 7.561232 38 H 4.582915 11.781659 11.257171 6.903976 8.592421 39 H 2.675720 14.045220 13.147578 9.022987 9.920043 40 H 2.676320 13.173753 11.220467 8.446148 7.760270 41 H 4.595836 10.704780 8.914361 6.103007 5.948135 42 H 11.093302 5.195741 2.573334 4.785473 6.273277 43 H 11.398772 4.810912 3.530617 4.753722 7.327498 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591590 2.279639 0.000000 39 H 8.314391 4.705791 2.453751 0.000000 40 H 6.591340 6.321162 4.956601 4.303257 0.000000 41 H 4.195494 4.776362 4.296313 4.955367 2.475280 42 H 2.491685 7.491132 8.824432 10.690404 8.998513 43 H 3.228096 6.971494 8.519778 10.598545 9.611381 41 42 43 41 H 0.000000 42 H 6.658442 0.000000 43 H 7.237061 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259054 0.0643754 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9195626766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8854133373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 240. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001440 -0.000000235 -0.000000055 2 9 -0.000000186 -0.000001594 0.000000083 3 9 -0.000001222 0.000001084 -0.000000039 4 8 0.000001053 0.000000741 0.000000002 5 1 0.000001202 0.000000797 -0.000000159 6 7 -0.000000042 0.000001903 0.000000199 7 7 0.000000648 0.000001530 -0.000000242 8 7 0.000000303 0.000001812 0.000000046 9 7 0.000000069 -0.000000128 -0.000000040 10 7 -0.000001069 -0.000001916 0.000000207 11 6 0.000000683 0.000001541 -0.000000246 12 6 -0.000000087 0.000002166 -0.000000101 13 6 0.000000187 0.000001713 0.000000018 14 6 0.000000240 0.000000706 -0.000000071 15 6 -0.000000088 0.000000328 0.000000050 16 6 -0.000000100 -0.000000528 -0.000000094 17 6 -0.000000606 -0.000001071 0.000000060 18 6 -0.000001124 -0.000000655 0.000000160 19 6 -0.000001632 -0.000000362 0.000000241 20 6 -0.000001055 0.000000612 0.000000057 21 6 0.000000069 0.000000623 -0.000000027 22 6 0.000000335 0.000000074 -0.000000121 23 6 0.000001128 -0.000000699 -0.000000095 24 6 0.000000492 -0.000000660 -0.000000011 25 6 0.000000225 -0.000000907 -0.000000026 26 6 0.000000671 -0.000001232 0.000000054 27 6 0.000000444 -0.000001320 0.000000017 28 6 -0.000000496 -0.000001347 0.000000245 29 6 -0.000001002 -0.000001227 0.000000191 30 6 -0.000000600 -0.000000697 0.000000108 31 6 -0.000000426 -0.000001905 -0.000000340 32 1 0.000000972 0.000001439 -0.000000118 33 1 -0.000000673 0.000002336 0.000000044 34 1 0.000000586 -0.000000665 -0.000000078 35 1 -0.000001647 -0.000001349 0.000000229 36 1 -0.000000377 0.000000883 0.000000063 37 1 0.000001642 -0.000001051 -0.000000121 38 1 0.000001321 -0.000001319 -0.000000092 39 1 0.000000794 -0.000001789 -0.000000053 40 1 -0.000001501 -0.000001027 0.000000105 41 1 -0.000000954 -0.000000527 0.000000059 42 1 -0.000000294 0.000001903 -0.000000005 43 1 0.000000677 0.000002019 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000102 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.86D-10 DEPred=-1.41D-11 R= 1.32D+01 Trust test= 1.32D+01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.69460031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21927 0.78073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23932 -0.00000 0.00000 -0.00000 0.00000 3.23932 R3 2.53837 -0.00000 -0.00000 0.00000 -0.00000 2.53837 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 0.00000 0.00000 -0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 0.00000 0.00000 2.59866 R7 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R8 2.50048 -0.00000 -0.00000 0.00000 0.00000 2.50048 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45981 0.00000 -0.00000 0.00000 0.00000 2.45981 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 0.00000 0.00000 -0.00000 0.00000 2.05235 R20 2.06511 0.00000 0.00000 -0.00000 0.00000 2.06511 R21 2.98144 0.00000 -0.00000 -0.00000 -0.00000 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 0.00000 0.00000 -0.00000 0.00000 2.78983 R24 2.77260 0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 -0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 0.00000 -0.00000 0.00000 -0.00000 2.54554 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73263 0.00000 0.00000 -0.00000 0.00000 2.73263 R29 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R30 2.05754 0.00000 -0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.518442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728617 5.240395 7.314391 2 9 0 -1.080639 8.017067 3.886987 3 9 0 3.943598 9.708301 4.068814 4 8 0 3.113803 5.632459 4.849646 5 1 0 3.281605 5.418361 3.910216 6 7 0 5.204510 7.488162 0.927164 7 7 0 4.348024 6.049863 2.433586 8 7 0 4.956675 7.084295 3.061657 9 7 0 2.067637 7.504428 8.474066 10 7 0 -0.542187 9.411716 15.373000 11 6 0 4.520768 6.341025 1.156788 12 6 0 5.456271 7.929059 2.149076 13 6 0 4.961086 7.153299 4.512950 14 6 0 3.563057 6.915947 5.054270 15 6 0 2.450662 8.030457 4.956276 16 6 0 1.092896 7.559617 4.618210 17 6 0 0.153865 8.435521 4.211347 18 6 0 0.396589 9.854037 4.352582 19 6 0 1.686354 10.264962 4.332896 20 6 0 2.694062 9.394442 4.473611 21 6 0 3.120406 7.537270 6.307376 22 6 0 2.339108 6.871205 7.369668 23 6 0 1.068050 5.464923 8.880160 24 6 0 1.346601 6.719942 9.346404 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409597 6.470481 11.659742 27 6 0 0.023985 7.013121 12.874825 28 6 0 0.173791 8.386757 13.098857 29 6 0 0.711830 9.207160 12.101284 30 6 0 1.091831 8.653216 10.888929 31 6 0 -0.222077 8.953562 14.356566 32 1 0 4.140570 5.702643 0.372669 33 1 0 5.982658 8.833439 2.414486 34 1 0 0.856275 6.508214 4.715134 35 1 0 -0.442611 10.492103 4.624808 36 1 0 3.766586 8.309366 6.712131 37 1 0 0.510220 4.672848 9.357711 38 1 0 0.301907 5.402397 11.507393 39 1 0 -0.386416 6.377732 13.651182 40 1 0 0.828514 10.270488 12.276987 41 1 0 1.508856 9.282357 10.111867 42 1 0 5.361586 8.118932 4.807349 43 1 0 5.603859 6.362661 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229620 0.000000 3 F 5.949966 5.304365 0.000000 4 O 2.854369 4.920001 4.232108 0.000000 5 H 3.745912 5.077695 4.343613 0.978021 0.000000 6 N 7.611239 6.967309 4.048318 4.816695 4.108557 7 N 5.598106 5.954212 4.027616 2.744972 1.927817 8 N 5.648546 6.164446 2.987657 2.949731 2.510229 9 N 2.566247 5.587104 5.270913 4.211312 5.162763 10 N 9.354017 11.582895 12.165313 11.763928 12.726496 11 C 6.850078 6.452818 4.489049 4.014824 3.157245 12 C 6.914102 6.764560 3.023123 4.249072 3.759574 13 C 4.685737 6.135175 2.785781 2.416355 2.488766 14 C 3.358689 4.913138 2.985494 1.375151 1.905476 15 C 3.723775 3.689667 2.414872 2.490285 2.933898 16 C 3.612800 2.338419 3.611811 2.802064 3.142719 17 C 4.724146 1.343247 4.000295 4.126235 4.356225 18 C 5.642012 2.402799 3.561325 5.045002 5.309824 19 C 5.842719 3.592787 2.339821 4.874907 5.119866 20 C 5.124278 4.060746 1.350447 3.803958 4.058552 21 C 2.868238 4.872091 3.225241 2.398609 3.203458 22 C 1.742210 5.013655 4.638872 2.912928 3.868704 23 C 1.714175 6.005171 7.030226 4.523076 5.440804 24 C 2.542454 6.113858 6.597548 4.952419 5.915277 25 C 3.988950 7.097427 7.629339 6.409300 7.373515 26 C 4.704785 8.064022 8.977462 7.375121 8.331299 27 C 6.080029 9.110945 10.008656 8.709575 9.670552 28 C 6.765880 9.304237 9.874189 9.180376 10.144014 29 C 6.299478 8.491404 8.672718 8.434110 9.383621 30 C 4.982987 7.358770 7.467245 7.048849 7.997614 31 C 8.196648 10.546385 11.124762 10.608456 11.571503 32 H 7.363334 6.705819 5.453950 4.593746 3.651420 33 H 7.417270 7.261190 2.767661 4.940304 4.603874 34 H 3.020676 2.591158 4.493312 2.425175 2.778111 35 H 6.287171 2.660313 4.490245 6.026173 6.334294 36 H 3.732910 5.618048 2.995910 3.325779 4.055102 37 H 2.445763 6.606319 8.069467 5.293595 6.157237 38 H 4.432044 8.174259 9.334622 7.230856 8.160635 39 H 6.776564 9.925163 11.030117 9.501263 10.452808 40 H 7.123157 8.894654 8.797380 9.049820 9.978159 41 H 4.920531 6.859706 6.529003 6.602164 7.518882 42 H 5.269696 6.508434 2.254377 3.352144 3.524806 43 H 4.697692 6.961449 3.828026 2.595566 2.698126 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172880 6.618407 6.149571 0.000000 10 N 15.665464 14.235330 13.682965 7.618676 0.000000 11 C 1.355047 1.320920 2.090691 7.804736 15.400108 12 C 1.323194 2.200122 1.340159 7.188091 14.596298 13 C 3.609606 2.432523 1.452940 4.917904 12.382533 14 C 4.478259 2.869540 2.437421 3.778570 11.382358 15 C 4.910347 3.726486 3.280992 3.577465 10.925802 16 C 5.525785 4.200928 4.192562 3.977536 11.034911 17 C 6.098555 5.142253 5.120018 4.764475 11.225860 18 C 6.359793 5.811034 5.489293 5.029880 11.069171 19 C 5.629126 5.334690 4.735788 4.991514 11.295056 20 C 4.744843 4.252469 3.528429 4.468580 11.369709 21 C 5.769973 4.327317 3.756563 2.409137 9.955584 22 C 7.077925 5.392147 5.045396 1.301677 8.877465 23 C 9.189883 7.256631 7.183227 2.307307 7.767046 24 C 9.292860 7.566016 7.256958 1.377057 6.865349 25 C 10.617963 8.979137 8.586943 2.459720 5.389567 26 C 11.798944 10.040422 9.745755 3.737201 4.831670 27 C 13.031121 11.342162 10.983386 4.876943 3.509229 28 C 13.200975 11.689025 11.194543 5.074826 2.595166 29 C 12.165529 10.800685 10.209805 4.230156 3.509776 30 C 10.840122 9.427250 8.869313 2.846660 4.832414 31 C 14.558300 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146063 33 H 2.151143 3.228109 2.128609 7.335677 14.520023 34 H 5.849458 4.196171 4.458603 4.073010 11.134457 35 H 7.388248 6.890945 6.573346 5.481271 10.802813 36 H 6.017296 4.873333 4.030270 2.576580 9.736084 37 H 10.051690 8.035447 8.076282 3.350257 7.729692 38 H 11.845977 9.956116 9.789081 4.091138 5.632943 39 H 13.942459 12.180184 11.882167 5.839037 3.491988 40 H 12.478347 11.273560 10.588477 4.862995 3.493080 41 H 10.061598 8.801470 8.150116 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172050 43 H 4.155992 2.792320 2.085213 5.150362 12.513573 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054394 3.612590 1.517844 0.000000 15 C 4.644957 4.113921 2.695956 1.577707 0.000000 16 C 5.021624 5.027142 3.890896 2.589624 1.476315 17 C 5.726001 5.711828 4.984419 3.826515 2.448320 18 C 6.289929 5.844772 5.306066 4.376215 2.812313 19 C 5.789546 4.943459 4.520923 3.906187 2.442495 20 C 4.864311 3.896230 3.188051 2.689843 1.467197 21 C 5.469970 4.785523 2.599135 1.467058 1.586588 22 C 6.606103 6.171737 3.887825 2.619374 2.679695 23 C 8.505251 8.404520 6.089242 4.792491 4.887785 24 C 8.791401 8.375732 6.050998 4.834616 4.712709 25 C 10.188742 9.646703 7.336809 6.189786 5.937505 26 C 11.279650 10.865042 8.500525 7.333144 7.178852 27 C 12.569214 12.057793 9.711620 8.584611 8.344288 28 C 12.872228 12.166010 9.907442 8.852446 8.462430 29 C 11.937534 11.099086 8.936293 7.939745 7.447100 30 C 10.574421 9.795804 7.607496 6.570259 6.118056 31 C 14.267237 13.502446 11.269556 10.247528 9.816369 32 H 1.080243 3.137454 4.463135 4.870628 5.411466 33 H 3.151358 1.079550 2.875767 4.061983 4.424983 34 H 5.110605 5.455586 4.160107 2.758248 2.217531 35 H 7.341235 6.891680 6.352957 5.386901 3.813213 36 H 5.941800 4.880691 2.756759 2.175212 2.211893 37 H 9.280218 9.329028 7.030971 5.733316 5.866130 38 H 11.216721 10.978597 8.584628 7.387065 7.378413 39 H 13.423549 12.993924 10.616241 9.476018 9.294186 40 H 12.358488 11.378620 9.331414 8.420113 7.825720 41 H 9.895275 8.989969 6.913657 5.949699 5.388355 42 H 4.146628 2.666727 1.086057 2.177809 2.916074 43 H 3.904380 3.175900 1.092807 2.119535 3.567427 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446047 0.000000 19 C 2.784329 2.389592 1.353787 0.000000 20 C 2.439513 2.727804 2.346116 1.339060 0.000000 21 C 2.639049 3.741732 4.075268 3.659970 2.644533 22 C 3.097979 4.146970 4.666205 4.600614 3.857443 23 C 4.748955 5.608743 6.341462 6.640804 6.123946 24 C 4.808871 5.543883 5.971879 6.149623 5.719504 25 C 6.040122 6.588655 6.824443 7.025612 6.758665 26 C 7.157952 7.707487 8.052527 8.349303 8.087571 27 C 8.343435 8.780429 8.991010 9.289913 9.131287 28 C 8.570315 8.887666 8.871295 9.091621 9.042239 29 C 7.671767 7.947192 7.782044 7.900411 7.883256 30 C 6.365365 6.746648 6.682002 6.777370 6.653786 31 C 9.925110 10.165390 10.063463 10.287654 10.313634 32 H 5.546286 6.172349 6.862301 6.520838 5.704339 33 H 5.512603 6.112436 6.000167 4.918108 3.920405 34 H 1.082050 2.112272 3.396658 3.866302 3.430177 35 H 3.310181 2.180886 1.088803 2.160855 3.326626 36 H 3.477822 4.395633 4.394355 3.716514 2.708998 37 H 5.579948 6.385120 7.204786 7.609454 7.135619 38 H 7.262238 7.902787 8.427181 8.776937 8.434034 39 H 9.229290 9.676615 9.958000 10.307152 10.139907 40 H 8.128688 8.299204 7.947086 7.990275 8.070961 41 H 5.772445 6.113040 5.893497 5.864599 5.762570 42 H 4.309330 5.251267 5.279072 4.282275 2.975565 43 H 4.676044 5.872336 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721052 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493006 5.522039 4.950441 3.765441 2.422072 30 C 5.133329 4.137204 3.768412 2.486330 1.400069 31 C 8.829922 7.727395 6.620124 5.705395 4.229605 32 H 6.295025 7.319070 9.048442 9.453522 10.878667 33 H 5.002713 6.455977 8.792338 8.602987 9.779287 34 H 2.953046 3.062207 4.298924 4.661965 5.985755 35 H 4.925156 5.327580 6.757414 6.302693 6.966265 36 H 1.085130 2.130341 4.480324 3.914332 4.953592 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840285 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889759 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147706 42 H 2.758859 4.154235 6.485831 6.219349 7.373293 43 H 3.083157 4.120395 6.095783 6.160557 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719888 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227529 13.597635 12.712132 11.339859 33 H 11.050671 12.175304 12.169563 11.034280 9.786156 34 H 6.959061 8.217554 8.618674 7.865138 6.540051 35 H 8.148005 8.965701 8.753396 7.673428 6.706356 36 H 6.255375 7.325715 7.328331 6.259435 4.971738 37 H 2.922492 4.252457 5.282280 5.303568 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784378 8.718139 7.449958 43 H 8.519373 9.748355 10.033685 9.152502 7.834416 31 32 33 34 35 31 C 0.000000 32 H 15.005017 0.000000 33 H 13.458322 4.167036 0.000000 34 H 10.004988 5.503866 6.081074 0.000000 35 H 9.855092 7.875605 6.994338 4.191257 0.000000 36 H 8.646491 6.864667 4.863680 3.962583 5.180597 37 H 6.621882 9.745301 9.770695 5.004183 7.561215 38 H 4.582915 11.781662 11.257173 6.903980 8.592402 39 H 2.675719 14.045222 13.147583 9.022986 9.920012 40 H 2.676319 13.173750 11.220482 8.446129 7.760200 41 H 4.595836 10.704776 8.914376 6.102988 5.948068 42 H 11.093306 5.195741 2.573333 4.785473 6.273274 43 H 11.398777 4.810915 3.530610 4.753724 7.327496 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591586 2.279643 0.000000 39 H 8.314389 4.705792 2.453752 0.000000 40 H 6.591349 6.321159 4.956601 4.303257 0.000000 41 H 4.195504 4.776359 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824426 10.690402 8.998523 43 H 3.228093 6.971492 8.519770 10.598542 9.611393 41 42 43 41 H 0.000000 42 H 6.658452 0.000000 43 H 7.237073 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197072840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8855579414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1797 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3420 2682. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001364 -0.000000236 -0.000000109 2 9 -0.000000263 -0.000001637 0.000000037 3 9 -0.000001214 0.000001144 0.000000102 4 8 0.000001051 0.000000683 -0.000000056 5 1 0.000001208 0.000000777 -0.000000147 6 7 -0.000000046 0.000001999 0.000000049 7 7 0.000000873 0.000001462 -0.000000142 8 7 0.000000256 0.000001766 -0.000000009 9 7 0.000000069 -0.000000156 -0.000000054 10 7 -0.000000968 -0.000001948 0.000000130 11 6 0.000000632 0.000001553 -0.000000142 12 6 -0.000000212 0.000002140 0.000000009 13 6 0.000000234 0.000001690 -0.000000095 14 6 0.000000344 0.000000845 -0.000000008 15 6 -0.000000375 0.000000312 -0.000000057 16 6 0.000000027 -0.000000490 0.000000009 17 6 -0.000000460 -0.000001001 0.000000102 18 6 -0.000001291 -0.000000920 0.000000150 19 6 -0.000001480 -0.000000033 0.000000137 20 6 -0.000001016 0.000000342 0.000000101 21 6 0.000000053 0.000000566 -0.000000017 22 6 0.000000381 0.000000084 -0.000000025 23 6 0.000001153 -0.000000728 -0.000000101 24 6 0.000000523 -0.000000580 -0.000000044 25 6 0.000000202 -0.000000900 -0.000000001 26 6 0.000000630 -0.000001217 -0.000000013 27 6 0.000000375 -0.000001484 -0.000000037 28 6 -0.000000422 -0.000001406 0.000000116 29 6 -0.000000867 -0.000001133 0.000000105 30 6 -0.000000542 -0.000000756 0.000000089 31 6 -0.000000632 -0.000001755 0.000000010 32 1 0.000000985 0.000001440 -0.000000123 33 1 -0.000000719 0.000002368 0.000000029 34 1 0.000000583 -0.000000593 -0.000000045 35 1 -0.000001655 -0.000001314 0.000000146 36 1 -0.000000401 0.000000887 0.000000031 37 1 0.000001643 -0.000001054 -0.000000128 38 1 0.000001260 -0.000001290 -0.000000104 39 1 0.000000733 -0.000001775 -0.000000047 40 1 -0.000001446 -0.000001023 0.000000149 41 1 -0.000000913 -0.000000540 0.000000092 42 1 -0.000000307 0.000001890 0.000000005 43 1 0.000000650 0.000002021 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.49D-10 DEPred=-4.52D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.85190024D-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: 0.91119 0.08881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 -0.00000 0.00000 0.00000 3.23932 R3 2.53837 -0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84819 0.00000 -0.00000 0.00000 0.00000 1.84819 R6 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50048 0.00000 -0.00000 -0.00000 -0.00000 2.50047 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53253 -0.00000 0.00000 0.00000 0.00000 2.53253 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45981 -0.00000 -0.00000 -0.00000 -0.00000 2.45981 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 -0.00000 0.00000 0.00000 2.19201 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05235 0.00000 -0.00000 -0.00000 -0.00000 2.05235 R20 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 -0.00000 0.00000 0.00000 0.00000 2.98143 R22 2.77234 -0.00000 -0.00000 -0.00000 -0.00000 2.77234 R23 2.78983 -0.00000 -0.00000 -0.00000 -0.00000 2.78983 R24 2.77260 -0.00000 -0.00000 -0.00000 -0.00000 2.77260 R25 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 R26 2.54554 -0.00000 0.00000 0.00000 0.00000 2.54554 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 -0.00000 -0.00000 -0.00000 -0.00000 2.73263 R29 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R30 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R31 2.53046 0.00000 0.00000 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-0.00000 -0.00000 -0.00160 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.597776D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240395 7.314392 2 9 0 -1.080636 8.017068 3.886982 3 9 0 3.943601 9.708301 4.068819 4 8 0 3.113802 5.632460 4.849647 5 1 0 3.281606 5.418360 3.910217 6 7 0 5.204505 7.488163 0.927164 7 7 0 4.348025 6.049862 2.433587 8 7 0 4.956674 7.084295 3.061657 9 7 0 2.067637 7.504428 8.474066 10 7 0 -0.542187 9.411715 15.373000 11 6 0 4.520765 6.341025 1.156789 12 6 0 5.456267 7.929061 2.149076 13 6 0 4.961087 7.153297 4.512951 14 6 0 3.563057 6.915947 5.054271 15 6 0 2.450662 8.030458 4.956277 16 6 0 1.092897 7.559618 4.618210 17 6 0 0.153867 8.435522 4.211344 18 6 0 0.396592 9.854038 4.352577 19 6 0 1.686357 10.264963 4.332894 20 6 0 2.694064 9.394443 4.473611 21 6 0 3.120406 7.537270 6.307377 22 6 0 2.339108 6.871205 7.369668 23 6 0 1.068050 5.464923 8.880161 24 6 0 1.346601 6.719942 9.346405 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409599 6.470481 11.659743 27 6 0 0.023987 7.013120 12.874826 28 6 0 0.173791 8.386756 13.098858 29 6 0 0.711829 9.207160 12.101284 30 6 0 1.091829 8.653216 10.888928 31 6 0 -0.222077 8.953561 14.356566 32 1 0 4.140568 5.702643 0.372670 33 1 0 5.982652 8.833442 2.414486 34 1 0 0.856275 6.508215 4.715135 35 1 0 -0.442609 10.492104 4.624799 36 1 0 3.766587 8.309366 6.712132 37 1 0 0.510220 4.672847 9.357711 38 1 0 0.301910 5.402397 11.507394 39 1 0 -0.386413 6.377731 13.651184 40 1 0 0.828511 10.270488 12.276986 41 1 0 1.508853 9.282357 10.111866 42 1 0 5.361588 8.118931 4.807350 43 1 0 5.603858 6.362659 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949964 5.304366 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745912 5.077695 4.343614 0.978021 0.000000 6 N 7.611237 6.967299 4.048318 4.816694 4.108555 7 N 5.598105 5.954210 4.027619 2.744973 1.927817 8 N 5.648545 6.164442 2.987658 2.949730 2.510228 9 N 2.566247 5.587106 5.270910 4.211311 5.162763 10 N 9.354017 11.582900 12.165310 11.763928 12.726495 11 C 6.850077 6.452812 4.489051 4.014824 3.157244 12 C 6.914100 6.764552 3.023122 4.249070 3.759572 13 C 4.685736 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913137 2.985493 1.375151 1.905476 15 C 3.723776 3.689667 2.414872 2.490285 2.933899 16 C 3.612802 2.338419 3.611811 2.802064 3.142720 17 C 4.724149 1.343247 4.000296 4.126234 4.356225 18 C 5.642016 2.402799 3.561325 5.045001 5.309824 19 C 5.842723 3.592787 2.339821 4.874908 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013657 4.638870 2.912928 3.868704 23 C 1.714175 6.005175 7.030224 4.523076 5.440804 24 C 2.542454 6.113862 6.597546 4.952419 5.915277 25 C 3.988950 7.097431 7.629336 6.409299 7.373515 26 C 4.704784 8.064027 8.977459 7.375120 8.331299 27 C 6.080029 9.110951 10.008653 8.709574 9.670551 28 C 6.765880 9.304241 9.874186 9.180376 10.144014 29 C 6.299478 8.491407 8.672715 8.434109 9.383621 30 C 4.982987 7.358773 7.467242 7.048849 7.997614 31 C 8.196648 10.546389 11.124758 10.608455 11.571502 32 H 7.363333 6.705813 5.453954 4.593745 3.651420 33 H 7.417268 7.261181 2.767657 4.940303 4.603873 34 H 3.020677 2.591158 4.493312 2.425174 2.778113 35 H 6.287177 2.660312 4.490245 6.026173 6.334295 36 H 3.732910 5.618049 2.995906 3.325779 4.055102 37 H 2.445763 6.606323 8.069466 5.293594 6.157237 38 H 4.432044 8.174266 9.334620 7.230855 8.160634 39 H 6.776564 9.925170 11.030114 9.501262 10.452808 40 H 7.123157 8.894656 8.797377 9.049819 9.978159 41 H 4.920531 6.859708 6.529000 6.602164 7.518882 42 H 5.269696 6.508433 2.254376 3.352143 3.524805 43 H 4.697691 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618408 6.149570 0.000000 10 N 15.665462 14.235331 13.682965 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188089 14.596297 13 C 3.609606 2.432523 1.452940 4.917904 12.382534 14 C 4.478257 2.869540 2.437421 3.778570 11.382358 15 C 4.910344 3.726487 3.280991 3.577465 10.925802 16 C 5.525779 4.200928 4.192560 3.977536 11.034912 17 C 6.098546 5.142252 5.120015 4.764478 11.225863 18 C 6.359783 5.811033 5.489290 5.029883 11.069177 19 C 5.629118 5.334691 4.735786 4.991516 11.295060 20 C 4.744839 4.252471 3.528428 4.468579 11.369709 21 C 5.769971 4.327318 3.756563 2.409137 9.955584 22 C 7.077923 5.392147 5.045396 1.301677 8.877464 23 C 9.189881 7.256631 7.183227 2.307307 7.767045 24 C 9.292857 7.566016 7.256958 1.377057 6.865349 25 C 10.617961 8.979138 8.586943 2.459720 5.389567 26 C 11.798942 10.040422 9.745755 3.737201 4.831670 27 C 13.031118 11.342162 10.983385 4.876943 3.509229 28 C 13.200972 11.689025 11.194542 5.074826 2.595166 29 C 12.165526 10.800686 10.209805 4.230156 3.509776 30 C 10.840119 9.427251 8.869313 2.846660 4.832414 31 C 14.558297 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146062 33 H 2.151143 3.228110 2.128609 7.335675 14.520021 34 H 5.849455 4.196173 4.458602 4.073009 11.134456 35 H 7.388237 6.890943 6.573343 5.481278 10.802823 36 H 6.017294 4.873333 4.030269 2.576581 9.736085 37 H 10.051688 8.035447 8.076282 3.350257 7.729691 38 H 11.845975 9.956115 9.789080 4.091138 5.632942 39 H 13.942456 12.180184 11.882166 5.839037 3.491988 40 H 12.478345 11.273561 10.588477 4.862995 3.493080 41 H 10.061596 8.801471 8.150116 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172050 43 H 4.155992 2.792319 2.085212 5.150363 12.513574 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644956 4.113917 2.695956 1.577707 0.000000 16 C 5.021622 5.027137 3.890895 2.589624 1.476315 17 C 5.725996 5.711821 4.984418 3.826514 2.448320 18 C 6.289923 5.844764 5.306066 4.376215 2.812313 19 C 5.789543 4.943453 4.520923 3.906188 2.442496 20 C 4.864309 3.896225 3.188051 2.689843 1.467196 21 C 5.469969 4.785521 2.599135 1.467057 1.586589 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505250 8.404518 6.089242 4.792490 4.887786 24 C 8.791400 8.375731 6.050998 4.834616 4.712709 25 C 10.188741 9.646701 7.336809 6.189786 5.937505 26 C 11.279649 10.865040 8.500524 7.333144 7.178852 27 C 12.569213 12.057791 9.711620 8.584611 8.344288 28 C 12.872227 12.166008 9.907443 8.852445 8.462430 29 C 11.937533 11.099084 8.936294 7.939745 7.447100 30 C 10.574421 9.795802 7.607496 6.570259 6.118056 31 C 14.267236 13.502445 11.269557 10.247527 9.816369 32 H 1.080243 3.137455 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110604 5.455583 4.160107 2.758247 2.217531 35 H 7.341228 6.891671 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756759 2.175211 2.211894 37 H 9.280217 9.329026 7.030971 5.733316 5.866131 38 H 11.216720 10.978595 8.584627 7.387064 7.378413 39 H 13.423548 12.993922 10.616240 9.476017 9.294187 40 H 12.358487 11.378619 9.331415 8.420113 7.825720 41 H 9.895275 8.989967 6.913658 5.949700 5.388354 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075270 3.659972 2.644533 22 C 3.097979 4.146972 4.666208 4.600617 3.857443 23 C 4.748957 5.608746 6.341467 6.640808 6.123947 24 C 4.808872 5.543886 5.971883 6.149626 5.719504 25 C 6.040122 6.588658 6.824448 7.025616 6.758665 26 C 7.157954 7.707492 8.052534 8.349307 8.087572 27 C 8.343437 8.780433 8.991016 9.289917 9.131288 28 C 8.570315 8.887670 8.871301 9.091625 9.042239 29 C 7.671767 7.947194 7.782049 7.900414 7.883256 30 C 6.365365 6.746650 6.682007 6.777373 6.653786 31 C 9.925111 10.165394 10.063469 10.287658 10.313634 32 H 5.546284 6.172344 6.862296 6.520836 5.704339 33 H 5.512597 6.112428 6.000157 4.918099 3.920399 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395634 4.394357 3.716516 2.708998 37 H 5.579949 6.385123 7.204791 7.609458 7.135620 38 H 7.262240 7.902792 8.427187 8.776942 8.434034 39 H 9.229292 9.676620 9.958006 10.307157 10.139907 40 H 8.128688 8.299206 7.947090 7.990277 8.070960 41 H 5.772444 6.113041 5.893501 5.864601 5.762569 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295025 7.319070 9.048441 9.453521 10.878667 33 H 5.002711 6.455975 8.792336 8.602985 9.779285 34 H 2.953046 3.062206 4.298924 4.661964 5.985754 35 H 4.925160 5.327586 6.757422 6.302702 6.966274 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840284 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147706 42 H 2.758859 4.154235 6.485831 6.219349 7.373294 43 H 3.083157 4.120395 6.095783 6.160558 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597634 12.712131 11.339858 33 H 11.050668 12.175301 12.169560 11.034278 9.786153 34 H 6.959060 8.217554 8.618673 7.865136 6.540049 35 H 8.148015 8.965712 8.753406 7.673438 6.706365 36 H 6.255375 7.325715 7.328331 6.259436 4.971739 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784379 8.718140 7.449959 43 H 8.519373 9.748355 10.033686 9.152504 7.834418 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004987 5.503865 6.081070 0.000000 35 H 9.855103 7.875599 6.994328 4.191257 0.000000 36 H 8.646491 6.864666 4.863678 3.962582 5.180602 37 H 6.621882 9.745300 9.770693 5.004183 7.561223 38 H 4.582915 11.781661 11.257170 6.903980 8.592413 39 H 2.675719 14.045221 13.147580 9.022986 9.920023 40 H 2.676319 13.173749 11.220480 8.446127 7.760208 41 H 4.595836 10.704776 8.914374 6.102986 5.948075 42 H 11.093307 5.195741 2.573334 4.785473 6.273275 43 H 11.398778 4.810914 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279643 0.000000 39 H 8.314389 4.705792 2.453752 0.000000 40 H 6.591350 6.321159 4.956601 4.303256 0.000000 41 H 4.195506 4.776358 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824425 10.690401 8.998525 43 H 3.228094 6.971491 8.519769 10.598541 9.611395 41 42 43 41 H 0.000000 42 H 6.658454 0.000000 43 H 7.237076 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197663255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8856169813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-126515.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2428 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2118 421. Error on total polarization charges = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000000258 -0.000000124 2 9 -0.000000325 -0.000001650 0.000000047 3 9 -0.000001297 0.000001131 0.000000091 4 8 0.000001068 0.000000595 -0.000000125 5 1 0.000001167 0.000000781 -0.000000119 6 7 0.000000067 0.000002005 -0.000000134 7 7 0.000000767 0.000001595 -0.000000052 8 7 0.000000232 0.000001706 -0.000000084 9 7 0.000000074 -0.000000163 -0.000000031 10 7 -0.000000935 -0.000001938 0.000000140 11 6 0.000000666 0.000001582 -0.000000056 12 6 -0.000000246 0.000002027 0.000000087 13 6 0.000000235 0.000001675 -0.000000085 14 6 0.000000379 0.000000982 -0.000000071 15 6 -0.000000318 0.000000177 0.000000032 16 6 -0.000000017 -0.000000418 -0.000000024 17 6 -0.000000377 -0.000001107 0.000000087 18 6 -0.000001377 -0.000000781 0.000000118 19 6 -0.000001484 -0.000000135 0.000000168 20 6 -0.000000855 0.000000421 0.000000065 21 6 -0.000000017 0.000000593 0.000000012 22 6 0.000000409 0.000000104 -0.000000013 23 6 0.000001187 -0.000000724 -0.000000095 24 6 0.000000522 -0.000000569 -0.000000051 25 6 0.000000209 -0.000000883 -0.000000006 26 6 0.000000636 -0.000001239 -0.000000030 27 6 0.000000365 -0.000001479 -0.000000015 28 6 -0.000000398 -0.000001415 0.000000086 29 6 -0.000000858 -0.000001101 0.000000126 30 6 -0.000000538 -0.000000785 0.000000079 31 6 -0.000000701 -0.000001754 0.000000022 32 1 0.000000997 0.000001448 -0.000000125 33 1 -0.000000713 0.000002357 0.000000024 34 1 0.000000590 -0.000000588 -0.000000057 35 1 -0.000001635 -0.000001330 0.000000228 36 1 -0.000000405 0.000000897 0.000000022 37 1 0.000001642 -0.000001056 -0.000000139 38 1 0.000001247 -0.000001278 -0.000000104 39 1 0.000000726 -0.000001779 -0.000000054 40 1 -0.000001440 -0.000001031 0.000000145 41 1 -0.000000911 -0.000000536 0.000000096 42 1 -0.000000315 0.000001886 0.000000006 43 1 0.000000663 0.000002034 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000879 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 0.000000035 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00136 0.00237 0.00281 0.00890 0.01058 Eigenvalues --- 0.01216 0.01492 0.01556 0.01576 0.01803 Eigenvalues --- 0.01861 0.01892 0.01968 0.02053 0.02080 Eigenvalues --- 0.02104 0.02150 0.02160 0.02184 0.02202 Eigenvalues --- 0.02209 0.02215 0.02237 0.02285 0.02353 Eigenvalues --- 0.02455 0.02510 0.02598 0.02611 0.02729 Eigenvalues --- 0.02890 0.03626 0.04830 0.05144 0.05374 Eigenvalues --- 0.05793 0.06291 0.06609 0.07220 0.07632 Eigenvalues --- 0.08305 0.08761 0.09382 0.10022 0.12512 Eigenvalues --- 0.12948 0.14395 0.15725 0.15899 0.15964 Eigenvalues --- 0.16000 0.16006 0.16021 0.16072 0.16148 Eigenvalues --- 0.16681 0.17691 0.18263 0.20102 0.21349 Eigenvalues --- 0.21954 0.22276 0.22869 0.22972 0.23850 Eigenvalues --- 0.24184 0.24317 0.24477 0.24923 0.25007 Eigenvalues --- 0.25040 0.25583 0.25976 0.26945 0.28240 Eigenvalues --- 0.28647 0.29843 0.30412 0.31219 0.31848 Eigenvalues --- 0.32388 0.33285 0.34419 0.34793 0.35003 Eigenvalues --- 0.35048 0.35233 0.35270 0.35376 0.35403 Eigenvalues --- 0.35431 0.35513 0.35654 0.35758 0.35778 Eigenvalues --- 0.35991 0.36059 0.36505 0.40298 0.40871 Eigenvalues --- 0.42309 0.42553 0.43082 0.45822 0.46590 Eigenvalues --- 0.46655 0.47854 0.48547 0.48869 0.50001 Eigenvalues --- 0.50658 0.51092 0.52249 0.53215 0.53463 Eigenvalues --- 0.55735 0.56701 0.57410 0.58501 0.63536 Eigenvalues --- 0.65860 0.68503 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.05335331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35978649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23932 0.00000 0.00000 0.00000 0.00000 3.23932 R3 2.53837 0.00000 0.00000 -0.00000 -0.00000 2.53837 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84819 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R7 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R8 2.50047 0.00000 0.00000 0.00000 0.00000 2.50048 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R11 2.53253 -0.00000 0.00000 -0.00000 -0.00000 2.53253 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45981 -0.00000 0.00000 0.00000 0.00000 2.45981 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19201 0.00000 0.00000 -0.00000 -0.00000 2.19201 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05235 -0.00000 0.00000 0.00000 0.00000 2.05235 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98143 0.00000 0.00000 -0.00001 -0.00001 2.98143 R22 2.77234 0.00000 0.00000 0.00000 0.00000 2.77234 R23 2.78983 -0.00000 0.00000 0.00000 0.00000 2.78983 R24 2.77260 -0.00000 0.00000 0.00000 0.00000 2.77260 R25 2.99822 -0.00000 0.00000 -0.00000 -0.00000 2.99822 R26 2.54554 -0.00000 0.00000 -0.00000 -0.00000 2.54554 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73263 0.00000 0.00000 0.00000 0.00000 2.73263 R29 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55828 R30 2.05754 0.00000 0.00000 -0.00000 -0.00000 2.05754 R31 2.53046 0.00000 0.00000 -0.00000 -0.00000 2.53046 R32 2.79177 -0.00000 0.00000 -0.00000 -0.00000 2.79177 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R38 2.64575 0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64528 -0.00000 0.00000 0.00000 0.00000 2.64528 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R44 2.71214 -0.00000 0.00000 -0.00000 -0.00000 2.71214 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 0.00000 0.00000 0.00000 0.00000 1.55424 A2 1.86627 0.00000 0.00000 -0.00000 -0.00000 1.86627 A3 1.79425 -0.00000 0.00000 0.00000 0.00000 1.79425 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A6 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A7 2.27721 -0.00000 0.00000 -0.00000 -0.00000 2.27721 A8 1.94931 0.00000 0.00000 0.00000 0.00000 1.94931 A9 2.00027 0.00000 0.00000 -0.00000 -0.00000 2.00027 A10 2.15901 -0.00000 0.00000 0.00000 0.00000 2.15901 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A13 2.21298 -0.00000 0.00000 -0.00000 -0.00000 2.21298 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 A17 1.90540 -0.00000 0.00000 0.00000 0.00000 1.90540 A18 1.96277 0.00000 0.00000 -0.00000 -0.00000 1.96277 A19 1.87521 -0.00000 0.00000 0.00000 0.00000 1.87521 A20 1.90541 0.00000 0.00000 -0.00000 -0.00000 1.90541 A21 1.97555 -0.00000 0.00000 0.00000 0.00000 1.97555 A22 2.00395 -0.00000 0.00000 0.00000 0.00000 2.00395 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11390 0.00000 0.00000 0.00000 0.00000 2.11391 A25 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A26 2.02348 -0.00000 0.00000 0.00000 0.00000 2.02348 A27 2.16540 0.00000 0.00000 0.00000 0.00000 2.16541 A28 1.95383 0.00000 0.00000 -0.00000 -0.00000 1.95383 A29 2.07613 -0.00000 0.00000 -0.00000 -0.00000 2.07613 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09776 0.00000 0.00000 -0.00000 -0.00000 2.09776 A32 2.08346 -0.00000 0.00000 -0.00000 -0.00000 2.08346 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A35 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A36 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A37 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04457 A38 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A39 2.16525 0.00000 0.00000 0.00000 0.00000 2.16526 A40 2.11543 0.00000 0.00000 0.00001 0.00001 2.11543 A41 2.05801 0.00000 0.00000 0.00000 0.00000 2.05802 A42 2.11032 0.00000 0.00000 0.00000 0.00000 2.11032 A43 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11074 A44 2.19299 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2.10261 A63 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A64 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A65 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09719 A68 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A69 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A70 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A71 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A75 2.09539 0.00000 0.00000 -0.00000 -0.00000 2.09539 A76 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A77 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D2 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D3 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D4 3.12306 -0.00000 0.00000 0.00000 0.00000 3.12306 D5 -0.84899 -0.00000 0.00000 -0.00002 -0.00002 -0.84900 D6 1.67895 0.00000 0.00000 -0.00001 -0.00001 1.67894 D7 2.90094 -0.00000 0.00000 -0.00001 -0.00001 2.90093 D8 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D10 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D11 -3.13274 -0.00000 0.00000 -0.00000 -0.00000 -3.13274 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11774 0.00000 0.00000 0.00001 0.00001 3.11775 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 D16 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00414 D17 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D18 -3.11948 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D19 0.02032 -0.00000 0.00000 -0.00001 -0.00001 0.02031 D20 -0.84147 0.00000 0.00000 0.00002 0.00002 -0.84144 D21 -2.99569 0.00000 0.00000 0.00002 0.00002 -2.99567 D22 1.21460 0.00000 0.00000 0.00002 0.00002 1.21463 D23 2.27153 0.00000 0.00000 0.00003 0.00003 2.27156 D24 0.11730 0.00000 0.00000 0.00003 0.00003 0.11733 D25 -1.95559 0.00000 0.00000 0.00003 0.00003 -1.95555 D26 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D27 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D28 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D29 -3.13478 0.00000 0.00000 -0.00000 -0.00000 -3.13478 D30 1.17788 -0.00000 0.00000 0.00000 0.00000 1.17788 D31 -1.30698 -0.00000 0.00000 -0.00000 -0.00000 -1.30699 D32 -2.61277 -0.00000 0.00000 -0.00000 -0.00000 -2.61277 D33 -2.99383 0.00000 0.00000 0.00000 0.00000 -2.99383 D34 0.80448 0.00000 0.00000 -0.00000 -0.00000 0.80448 D35 -0.50130 -0.00000 0.00000 -0.00001 -0.00001 -0.50130 D36 -0.89671 0.00000 0.00000 -0.00000 -0.00000 -0.89671 D37 2.90161 0.00000 0.00000 -0.00000 -0.00000 2.90160 D38 1.59582 -0.00000 0.00000 -0.00001 -0.00001 1.59582 D39 -0.03255 0.00000 0.00000 0.00000 0.00000 -0.03255 D40 -2.58355 0.00000 0.00000 -0.00000 -0.00000 -2.58355 D41 2.44247 0.00000 0.00000 0.00001 0.00001 2.44247 D42 -0.10853 0.00000 0.00000 0.00000 0.00000 -0.10853 D43 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D44 2.67839 0.00000 0.00000 -0.00000 -0.00000 2.67839 D45 -2.39995 0.00000 0.00000 0.00000 0.00000 -2.39994 D46 0.19718 0.00000 0.00000 0.00000 0.00000 0.19718 D47 -2.87414 -0.00000 0.00000 -0.00002 -0.00002 -2.87416 D48 0.28379 -0.00000 0.00000 -0.00002 -0.00002 0.28377 D49 -0.25305 -0.00000 0.00000 -0.00002 -0.00002 -0.25306 D50 2.90488 -0.00000 0.00000 -0.00001 -0.00001 2.90486 D51 2.31112 -0.00000 0.00000 -0.00003 -0.00003 2.31109 D52 -0.81414 -0.00000 0.00000 -0.00002 -0.00002 -0.81417 D53 0.01872 0.00000 0.00000 0.00003 0.00003 0.01876 D54 3.06391 0.00000 0.00000 0.00003 0.00003 3.06394 D55 -2.55256 0.00000 0.00000 0.00002 0.00002 -2.55254 D56 0.49262 0.00000 0.00000 0.00002 0.00002 0.49264 D57 1.17283 0.00000 0.00000 0.00004 0.00004 1.17287 D58 -2.06516 0.00000 0.00000 0.00003 0.00003 -2.06513 D59 -0.23674 -0.00000 0.00000 0.00001 0.00001 -0.23673 D60 -2.57374 -0.00000 0.00000 0.00001 0.00001 -2.57373 D61 2.28084 -0.00000 0.00000 -0.00000 -0.00000 2.28084 D62 -0.05615 -0.00000 0.00000 -0.00000 -0.00000 -0.05615 D63 3.12877 0.00000 0.00000 0.00000 0.00000 3.12877 D64 -0.20720 -0.00000 0.00000 0.00000 0.00000 -0.20719 D65 -0.02933 0.00000 0.00000 0.00000 0.00000 -0.02933 D66 2.91789 -0.00000 0.00000 0.00000 0.00000 2.91789 D67 -2.84994 -0.00000 0.00000 0.00001 0.00001 -2.84993 D68 0.45937 0.00000 0.00000 0.00001 0.00001 0.45938 D69 0.48248 0.00000 0.00000 0.00000 0.00000 0.48248 D70 -2.49140 0.00000 0.00000 0.00001 0.00001 -2.49139 D71 -0.24956 -0.00000 0.00000 -0.00000 -0.00000 -0.24957 D72 2.71322 -0.00000 0.00000 -0.00001 -0.00001 2.71321 D73 2.79529 0.00000 0.00000 -0.00002 -0.00002 2.79527 D74 -0.24700 -0.00000 0.00000 -0.00001 -0.00001 -0.24701 D75 -0.05056 -0.00000 0.00000 -0.00001 -0.00001 -0.05057 D76 3.07412 0.00000 0.00000 -0.00001 -0.00001 3.07410 D77 1.28616 -0.00000 0.00000 -0.00002 -0.00002 1.28614 D78 -1.87235 -0.00000 0.00000 -0.00002 -0.00002 -1.87237 D79 -2.66849 -0.00000 0.00000 -0.00001 -0.00001 -2.66850 D80 0.45619 -0.00000 0.00000 -0.00001 -0.00001 0.45617 D81 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D82 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D83 -3.12203 0.00000 0.00000 -0.00000 -0.00000 -3.12203 D84 0.00944 -0.00000 0.00000 -0.00000 -0.00000 0.00944 D85 -2.95249 -0.00000 0.00000 -0.00003 -0.00003 -2.95252 D86 0.18971 -0.00000 0.00000 -0.00003 -0.00003 0.18969 D87 0.19965 -0.00000 0.00000 -0.00003 -0.00003 0.19962 D88 -2.94133 -0.00000 0.00000 -0.00003 -0.00003 -2.94135 D89 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D90 0.02182 0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.451774D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7142 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3432 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3752 -DE/DX = 0.0 ! ! R7 R(6,11) 1.355 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3232 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3402 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3017 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3771 -DE/DX = 0.0 ! ! R15 R(10,31) 1.16 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0861 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5777 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4671 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4763 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4672 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5866 -DE/DX = 0.0 ! ! R26 R(16,17) 1.347 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0821 -DE/DX = 0.0 ! ! R28 R(17,18) 1.446 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3538 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3391 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3675 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4006 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4001 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0843 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3998 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3992 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4352 -DE/DX = 0.0 ! ! R45 R(29,30) 1.386 -DE/DX = 0.0 ! ! R46 R(29,40) 1.084 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0514 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9294 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8031 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7727 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4589 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0503 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4744 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6873 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6068 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7022 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.691 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3566 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7946 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8487 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2436 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.307 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1716 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4586 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4418 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1722 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1905 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8181 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0755 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1179 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0849 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.9371 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0686 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.946 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9533 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9401 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1928 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3736 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4269 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7332 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9105 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4294 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.1454 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0287 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.0601 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.2054 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9157 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.9125 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.9365 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.649 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1213 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9538 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.355 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5621 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1546 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7697 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0694 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6798 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4526 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.864 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4248 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0782 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.4945 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3598 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6302 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.01 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7485 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4709 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.777 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6635 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2615 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.074 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1604 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8859 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9535 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6515 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0644 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2841 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7642 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1788 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.057 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0011 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9887 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.3696 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4503 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4277 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9383 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.6444 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.196 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2111 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4536 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5959 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.399 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4929 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0447 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6339 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3152 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7332 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.237 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6599 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7333 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1636 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2112 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6393 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.593 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.1508 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7227 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.045 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2008 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3389 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1434 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6096 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.4878 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.8849 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.7007 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5341 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.0933 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.7226 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3778 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.2495 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.4336 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8647 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0266 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.9434 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.2184 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.6564 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.4606 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.5067 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.2975 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.6771 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.2588 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.4995 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.4364 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.4158 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.6483 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.0747 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.5507 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -146.2498 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.2262 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.2005 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.3235 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.5639 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.464 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6827 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2174 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.2656 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8713 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.6803 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1828 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.289 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.3205 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.6442 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.7463 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.299 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.4555 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 160.1573 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.1528 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -2.8976 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 176.1331 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.6905 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.2787 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -152.8939 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 26.1368 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.419 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8387 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8791 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5406 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.167 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8683 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4376 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5271 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4493 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.25 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5157 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7851 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5637 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3669 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4019 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6674 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2767 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9213 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0357 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6089 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0819 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8993 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5634 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2541 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1939 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9091 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9888 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0918 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0514 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9814 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8454 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240395 7.314392 2 9 0 -1.080636 8.017068 3.886982 3 9 0 3.943601 9.708301 4.068819 4 8 0 3.113802 5.632460 4.849647 5 1 0 3.281606 5.418360 3.910217 6 7 0 5.204505 7.488163 0.927164 7 7 0 4.348025 6.049862 2.433587 8 7 0 4.956674 7.084295 3.061657 9 7 0 2.067637 7.504428 8.474066 10 7 0 -0.542187 9.411715 15.373000 11 6 0 4.520765 6.341025 1.156789 12 6 0 5.456267 7.929061 2.149076 13 6 0 4.961087 7.153297 4.512951 14 6 0 3.563057 6.915947 5.054271 15 6 0 2.450662 8.030458 4.956277 16 6 0 1.092897 7.559618 4.618210 17 6 0 0.153867 8.435522 4.211344 18 6 0 0.396592 9.854038 4.352577 19 6 0 1.686357 10.264963 4.332894 20 6 0 2.694064 9.394443 4.473611 21 6 0 3.120406 7.537270 6.307377 22 6 0 2.339108 6.871205 7.369668 23 6 0 1.068050 5.464923 8.880161 24 6 0 1.346601 6.719942 9.346405 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409599 6.470481 11.659743 27 6 0 0.023987 7.013120 12.874826 28 6 0 0.173791 8.386756 13.098858 29 6 0 0.711829 9.207160 12.101284 30 6 0 1.091829 8.653216 10.888928 31 6 0 -0.222077 8.953561 14.356566 32 1 0 4.140568 5.702643 0.372670 33 1 0 5.982652 8.833442 2.414486 34 1 0 0.856275 6.508215 4.715135 35 1 0 -0.442609 10.492104 4.624799 36 1 0 3.766587 8.309366 6.712132 37 1 0 0.510220 4.672847 9.357711 38 1 0 0.301910 5.402397 11.507394 39 1 0 -0.386413 6.377731 13.651184 40 1 0 0.828511 10.270488 12.276986 41 1 0 1.508853 9.282357 10.111866 42 1 0 5.361588 8.118931 4.807350 43 1 0 5.603858 6.362659 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949964 5.304366 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745912 5.077695 4.343614 0.978021 0.000000 6 N 7.611237 6.967299 4.048318 4.816694 4.108555 7 N 5.598105 5.954210 4.027619 2.744973 1.927817 8 N 5.648545 6.164442 2.987658 2.949730 2.510228 9 N 2.566247 5.587106 5.270910 4.211311 5.162763 10 N 9.354017 11.582900 12.165310 11.763928 12.726495 11 C 6.850077 6.452812 4.489051 4.014824 3.157244 12 C 6.914100 6.764552 3.023122 4.249070 3.759572 13 C 4.685736 6.135173 2.785780 2.416355 2.488765 14 C 3.358688 4.913137 2.985493 1.375151 1.905476 15 C 3.723776 3.689667 2.414872 2.490285 2.933899 16 C 3.612802 2.338419 3.611811 2.802064 3.142720 17 C 4.724149 1.343247 4.000296 4.126234 4.356225 18 C 5.642016 2.402799 3.561325 5.045001 5.309824 19 C 5.842723 3.592787 2.339821 4.874908 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013657 4.638870 2.912928 3.868704 23 C 1.714175 6.005175 7.030224 4.523076 5.440804 24 C 2.542454 6.113862 6.597546 4.952419 5.915277 25 C 3.988950 7.097431 7.629336 6.409299 7.373515 26 C 4.704784 8.064027 8.977459 7.375120 8.331299 27 C 6.080029 9.110951 10.008653 8.709574 9.670551 28 C 6.765880 9.304241 9.874186 9.180376 10.144014 29 C 6.299478 8.491407 8.672715 8.434109 9.383621 30 C 4.982987 7.358773 7.467242 7.048849 7.997614 31 C 8.196648 10.546389 11.124758 10.608455 11.571502 32 H 7.363333 6.705813 5.453954 4.593745 3.651420 33 H 7.417268 7.261181 2.767657 4.940303 4.603873 34 H 3.020677 2.591158 4.493312 2.425174 2.778113 35 H 6.287177 2.660312 4.490245 6.026173 6.334295 36 H 3.732910 5.618049 2.995906 3.325779 4.055102 37 H 2.445763 6.606323 8.069466 5.293594 6.157237 38 H 4.432044 8.174266 9.334620 7.230855 8.160634 39 H 6.776564 9.925170 11.030114 9.501262 10.452808 40 H 7.123157 8.894656 8.797377 9.049819 9.978159 41 H 4.920531 6.859708 6.529000 6.602164 7.518882 42 H 5.269696 6.508433 2.254376 3.352143 3.524805 43 H 4.697691 6.961447 3.828025 2.595565 2.698123 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.186456 1.354614 0.000000 9 N 8.172878 6.618408 6.149570 0.000000 10 N 15.665462 14.235331 13.682965 7.618675 0.000000 11 C 1.355047 1.320920 2.090691 7.804735 15.400107 12 C 1.323194 2.200122 1.340159 7.188089 14.596297 13 C 3.609606 2.432523 1.452940 4.917904 12.382534 14 C 4.478257 2.869540 2.437421 3.778570 11.382358 15 C 4.910344 3.726487 3.280991 3.577465 10.925802 16 C 5.525779 4.200928 4.192560 3.977536 11.034912 17 C 6.098546 5.142252 5.120015 4.764478 11.225863 18 C 6.359783 5.811033 5.489290 5.029883 11.069177 19 C 5.629118 5.334691 4.735786 4.991516 11.295060 20 C 4.744839 4.252471 3.528428 4.468579 11.369709 21 C 5.769971 4.327318 3.756563 2.409137 9.955584 22 C 7.077923 5.392147 5.045396 1.301677 8.877464 23 C 9.189881 7.256631 7.183227 2.307307 7.767045 24 C 9.292857 7.566016 7.256958 1.377057 6.865349 25 C 10.617961 8.979138 8.586943 2.459720 5.389567 26 C 11.798942 10.040422 9.745755 3.737201 4.831670 27 C 13.031118 11.342162 10.983385 4.876943 3.509229 28 C 13.200972 11.689025 11.194542 5.074826 2.595166 29 C 12.165526 10.800686 10.209805 4.230156 3.509776 30 C 10.840119 9.427251 8.869313 2.846660 4.832414 31 C 14.558297 13.094836 12.565373 6.476619 1.159962 32 H 2.151165 2.100233 3.131397 8.554303 16.146062 33 H 2.151143 3.228110 2.128609 7.335675 14.520021 34 H 5.849455 4.196173 4.458602 4.073009 11.134456 35 H 7.388237 6.890943 6.573343 5.481278 10.802823 36 H 6.017294 4.873333 4.030269 2.576581 9.736085 37 H 10.051688 8.035447 8.076282 3.350257 7.729691 38 H 11.845975 9.956115 9.789080 4.091138 5.632942 39 H 13.942456 12.180184 11.882166 5.839037 3.491988 40 H 12.478345 11.273561 10.588477 4.862995 3.493080 41 H 10.061596 8.801471 8.150116 2.481061 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172050 43 H 4.155992 2.792319 2.085212 5.150363 12.513574 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644956 4.113917 2.695956 1.577707 0.000000 16 C 5.021622 5.027137 3.890895 2.589624 1.476315 17 C 5.725996 5.711821 4.984418 3.826514 2.448320 18 C 6.289923 5.844764 5.306066 4.376215 2.812313 19 C 5.789543 4.943453 4.520923 3.906188 2.442496 20 C 4.864309 3.896225 3.188051 2.689843 1.467196 21 C 5.469969 4.785521 2.599135 1.467057 1.586589 22 C 6.606102 6.171735 3.887825 2.619373 2.679695 23 C 8.505250 8.404518 6.089242 4.792490 4.887786 24 C 8.791400 8.375731 6.050998 4.834616 4.712709 25 C 10.188741 9.646701 7.336809 6.189786 5.937505 26 C 11.279649 10.865040 8.500524 7.333144 7.178852 27 C 12.569213 12.057791 9.711620 8.584611 8.344288 28 C 12.872227 12.166008 9.907443 8.852445 8.462430 29 C 11.937533 11.099084 8.936294 7.939745 7.447100 30 C 10.574421 9.795802 7.607496 6.570259 6.118056 31 C 14.267236 13.502445 11.269557 10.247527 9.816369 32 H 1.080243 3.137455 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110604 5.455583 4.160107 2.758247 2.217531 35 H 7.341228 6.891671 6.352958 5.386902 3.813214 36 H 5.941800 4.880689 2.756759 2.175211 2.211894 37 H 9.280217 9.329026 7.030971 5.733316 5.866131 38 H 11.216720 10.978595 8.584627 7.387064 7.378413 39 H 13.423548 12.993922 10.616240 9.476017 9.294187 40 H 12.358487 11.378619 9.331415 8.420113 7.825720 41 H 9.895275 8.989967 6.913658 5.949700 5.388354 42 H 4.146628 2.666727 1.086057 2.177809 2.916075 43 H 3.904380 3.175901 1.092807 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439513 2.727804 2.346115 1.339060 0.000000 21 C 2.639049 3.741733 4.075270 3.659972 2.644533 22 C 3.097979 4.146972 4.666208 4.600617 3.857443 23 C 4.748957 5.608746 6.341467 6.640808 6.123947 24 C 4.808872 5.543886 5.971883 6.149626 5.719504 25 C 6.040122 6.588658 6.824448 7.025616 6.758665 26 C 7.157954 7.707492 8.052534 8.349307 8.087572 27 C 8.343437 8.780433 8.991016 9.289917 9.131288 28 C 8.570315 8.887670 8.871301 9.091625 9.042239 29 C 7.671767 7.947194 7.782049 7.900414 7.883256 30 C 6.365365 6.746650 6.682007 6.777373 6.653786 31 C 9.925111 10.165394 10.063469 10.287658 10.313634 32 H 5.546284 6.172344 6.862296 6.520836 5.704339 33 H 5.512597 6.112428 6.000157 4.918099 3.920399 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160855 3.326626 36 H 3.477822 4.395634 4.394357 3.716516 2.708998 37 H 5.579949 6.385123 7.204791 7.609458 7.135620 38 H 7.262240 7.902792 8.427187 8.776942 8.434034 39 H 9.229292 9.676620 9.958006 10.307157 10.139907 40 H 8.128688 8.299206 7.947090 7.990277 8.070960 41 H 5.772444 6.113041 5.893501 5.864601 5.762569 42 H 4.309330 5.251267 5.279072 4.282276 2.975566 43 H 4.676044 5.872335 6.293942 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367496 0.000000 25 C 4.864873 3.588838 2.539532 1.475934 0.000000 26 C 6.093795 4.721051 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421902 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422072 30 C 5.133330 4.137205 3.768412 2.486330 1.400069 31 C 8.829922 7.727394 6.620124 5.705394 4.229605 32 H 6.295025 7.319070 9.048441 9.453521 10.878667 33 H 5.002711 6.455975 8.792336 8.602985 9.779285 34 H 2.953046 3.062206 4.298924 4.661964 5.985754 35 H 4.925160 5.327586 6.757422 6.302702 6.966274 36 H 1.085130 2.130341 4.480324 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211392 2.943401 38 H 6.288226 4.840284 2.737378 2.738098 2.162765 39 H 8.220329 6.865087 5.070635 4.653124 3.404455 40 H 6.954099 6.157824 5.889758 4.632829 3.404753 41 H 4.485150 3.744680 4.035370 2.679222 2.147706 42 H 2.758859 4.154235 6.485831 6.219349 7.373294 43 H 3.083157 4.120395 6.095783 6.160558 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408064 1.399824 0.000000 29 C 2.788497 2.425964 1.399178 0.000000 30 C 2.413281 2.788188 2.407817 1.386023 0.000000 31 C 3.719887 2.453857 1.435204 2.454138 3.720359 32 H 11.912503 13.227528 13.597634 12.712131 11.339858 33 H 11.050668 12.175301 12.169560 11.034278 9.786153 34 H 6.959060 8.217554 8.618673 7.865136 6.540049 35 H 8.148015 8.965712 8.753406 7.673438 6.706365 36 H 6.255375 7.325715 7.328331 6.259436 4.971739 37 H 2.922492 4.252457 5.282280 5.303567 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156983 1.084045 2.147465 41 H 3.392777 3.871461 3.392140 2.144455 1.083307 42 H 8.613644 9.736373 9.784379 8.718140 7.449959 43 H 8.519373 9.748355 10.033686 9.152504 7.834418 31 32 33 34 35 31 C 0.000000 32 H 15.005016 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004987 5.503865 6.081070 0.000000 35 H 9.855103 7.875599 6.994328 4.191257 0.000000 36 H 8.646491 6.864666 4.863678 3.962582 5.180602 37 H 6.621882 9.745300 9.770693 5.004183 7.561223 38 H 4.582915 11.781661 11.257170 6.903980 8.592413 39 H 2.675719 14.045221 13.147580 9.022986 9.920023 40 H 2.676319 13.173749 11.220480 8.446127 7.760208 41 H 4.595836 10.704776 8.914374 6.102986 5.948075 42 H 11.093307 5.195741 2.573334 4.785473 6.273275 43 H 11.398778 4.810914 3.530612 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279643 0.000000 39 H 8.314389 4.705792 2.453752 0.000000 40 H 6.591350 6.321159 4.956601 4.303256 0.000000 41 H 4.195506 4.776358 4.296313 4.955367 2.475280 42 H 2.491683 7.491131 8.824425 10.690401 8.998525 43 H 3.228094 6.971491 8.519769 10.598541 9.611395 41 42 43 41 H 0.000000 42 H 6.658454 0.000000 43 H 7.237076 1.775750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09405 -24.85558 -24.84469 -19.30577 -14.56129 Alpha occ. eigenvalues -- -14.49911 -14.46905 -14.46489 -14.45868 -10.41608 Alpha occ. eigenvalues -- -10.41034 -10.39755 -10.39039 -10.38099 -10.37051 Alpha occ. eigenvalues -- -10.36288 -10.36274 -10.36096 -10.35542 -10.35322 Alpha occ. eigenvalues -- -10.35321 -10.34298 -10.33962 -10.33853 -10.33074 Alpha occ. eigenvalues -- -10.33000 -10.32839 -10.32259 -10.31880 -10.28758 Alpha occ. eigenvalues -- -8.11273 -6.06191 -6.05808 -6.05507 -1.34184 Alpha occ. eigenvalues -- -1.33355 -1.20693 -1.17605 -1.08840 -1.02523 Alpha occ. eigenvalues -- -1.01966 -1.01048 -0.98455 -0.96342 -0.95064 Alpha occ. eigenvalues -- -0.91492 -0.90936 -0.86916 -0.86475 -0.85830 Alpha occ. eigenvalues -- -0.85153 -0.82029 -0.76114 -0.74592 -0.73970 Alpha occ. eigenvalues -- -0.72348 -0.72118 -0.71729 -0.70560 -0.67760 Alpha occ. eigenvalues -- -0.66420 -0.65577 -0.65312 -0.64354 -0.63045 Alpha occ. eigenvalues -- -0.62822 -0.61163 -0.60416 -0.58644 -0.58249 Alpha occ. eigenvalues -- -0.57455 -0.56679 -0.56073 -0.55629 -0.55272 Alpha occ. eigenvalues -- -0.54202 -0.53505 -0.53226 -0.52604 -0.52512 Alpha occ. eigenvalues -- -0.52264 -0.51035 -0.50524 -0.49851 -0.49577 Alpha occ. eigenvalues -- -0.49047 -0.47698 -0.46869 -0.46708 -0.46372 Alpha occ. eigenvalues -- -0.45618 -0.45312 -0.44436 -0.44267 -0.42348 Alpha occ. eigenvalues -- -0.41666 -0.41133 -0.38703 -0.38182 -0.38052 Alpha occ. eigenvalues -- -0.37550 -0.36862 -0.36292 -0.35403 -0.34998 Alpha occ. eigenvalues -- -0.32865 -0.30861 -0.28988 Alpha virt. eigenvalues -- -0.03684 -0.00181 0.03414 0.05234 0.06544 Alpha virt. eigenvalues -- 0.08142 0.09681 0.10458 0.10821 0.11539 Alpha virt. eigenvalues -- 0.13538 0.15238 0.16639 0.17491 0.18081 Alpha virt. eigenvalues -- 0.18490 0.19562 0.20380 0.20909 0.21521 Alpha virt. eigenvalues -- 0.21981 0.22772 0.23188 0.24117 0.24222 Alpha virt. eigenvalues -- 0.24517 0.25265 0.25929 0.26249 0.27225 Alpha virt. eigenvalues -- 0.27529 0.27974 0.28340 0.29028 0.31096 Alpha virt. eigenvalues -- 0.31233 0.32184 0.32432 0.32799 0.33309 Alpha virt. eigenvalues -- 0.34930 0.35483 0.37217 0.37684 0.38193 Alpha virt. eigenvalues -- 0.40090 0.40528 0.40830 0.42421 0.43279 Alpha virt. eigenvalues -- 0.43481 0.44780 0.45946 0.47209 0.47702 Alpha virt. eigenvalues -- 0.48311 0.50003 0.51202 0.52953 0.54143 Alpha virt. eigenvalues -- 0.55043 0.56111 0.57389 0.57684 0.57803 Alpha virt. eigenvalues -- 0.58756 0.59306 0.59677 0.60401 0.61075 Alpha virt. eigenvalues -- 0.61781 0.61973 0.62167 0.62853 0.62973 Alpha virt. eigenvalues -- 0.63522 0.63786 0.64117 0.65062 0.65527 Alpha virt. eigenvalues -- 0.66140 0.66365 0.66814 0.67290 0.67513 Alpha virt. eigenvalues -- 0.68127 0.68426 0.68559 0.69946 0.70500 Alpha virt. eigenvalues -- 0.71097 0.71254 0.72591 0.72986 0.73049 Alpha virt. eigenvalues -- 0.73465 0.73823 0.74431 0.74769 0.75774 Alpha virt. eigenvalues -- 0.76015 0.76975 0.77621 0.78628 0.79274 Alpha virt. eigenvalues -- 0.80160 0.80371 0.82000 0.82344 0.83870 Alpha virt. eigenvalues -- 0.84236 0.84687 0.85767 0.86326 0.86673 Alpha virt. eigenvalues -- 0.86812 0.87599 0.87777 0.88009 0.89493 Alpha virt. eigenvalues -- 0.90303 0.90929 0.91107 0.91348 0.92140 Alpha virt. eigenvalues -- 0.92516 0.92855 0.93291 0.94057 0.94261 Alpha virt. eigenvalues -- 0.94719 0.95062 0.95821 0.96497 0.97258 Alpha virt. eigenvalues -- 0.97672 0.98728 0.99616 1.00068 1.00848 Alpha virt. eigenvalues -- 1.01134 1.02174 1.02951 1.04035 1.05048 Alpha virt. eigenvalues -- 1.06394 1.07029 1.07864 1.08264 1.08997 Alpha virt. eigenvalues -- 1.10043 1.11148 1.11531 1.12075 1.13072 Alpha virt. eigenvalues -- 1.15771 1.18198 1.18909 1.19092 1.19427 Alpha virt. eigenvalues -- 1.21606 1.22818 1.23284 1.25082 1.26234 Alpha virt. eigenvalues -- 1.27594 1.27873 1.28539 1.29248 1.30366 Alpha virt. eigenvalues -- 1.31207 1.31698 1.33421 1.33572 1.35587 Alpha virt. eigenvalues -- 1.36894 1.37759 1.39096 1.39639 1.40157 Alpha virt. eigenvalues -- 1.41643 1.42468 1.42647 1.43313 1.44324 Alpha virt. eigenvalues -- 1.44967 1.45329 1.45941 1.46035 1.47710 Alpha virt. eigenvalues -- 1.48279 1.49333 1.49671 1.50454 1.50913 Alpha virt. eigenvalues -- 1.51381 1.53304 1.53568 1.55171 1.56477 Alpha virt. eigenvalues -- 1.57176 1.57657 1.59394 1.59621 1.59928 Alpha virt. eigenvalues -- 1.60108 1.60885 1.61251 1.62269 1.64559 Alpha virt. eigenvalues -- 1.66320 1.69325 1.71053 1.73147 1.73532 Alpha virt. eigenvalues -- 1.73949 1.75046 1.76679 1.79525 1.80268 Alpha virt. eigenvalues -- 1.80706 1.81850 1.83308 1.83571 1.85183 Alpha virt. eigenvalues -- 1.85707 1.86894 1.88010 1.88506 1.88874 Alpha virt. eigenvalues -- 1.89246 1.90213 1.91124 1.91366 1.93454 Alpha virt. eigenvalues -- 1.94715 1.95295 1.95939 1.96470 1.97927 Alpha virt. eigenvalues -- 1.98236 1.99784 1.99847 2.00750 2.01075 Alpha virt. eigenvalues -- 2.01831 2.02317 2.02670 2.03839 2.04809 Alpha virt. eigenvalues -- 2.05077 2.05472 2.06088 2.06944 2.08012 Alpha virt. eigenvalues -- 2.08468 2.09031 2.09802 2.10549 2.11670 Alpha virt. eigenvalues -- 2.12555 2.14361 2.14781 2.15417 2.16679 Alpha virt. eigenvalues -- 2.18089 2.18864 2.19485 2.20206 2.20597 Alpha virt. eigenvalues -- 2.22116 2.23296 2.24074 2.25958 2.26420 Alpha virt. eigenvalues -- 2.28035 2.28244 2.29608 2.30894 2.32323 Alpha virt. eigenvalues -- 2.33729 2.34730 2.35642 2.36235 2.36559 Alpha virt. eigenvalues -- 2.37046 2.38243 2.38647 2.39016 2.40814 Alpha virt. eigenvalues -- 2.41902 2.44052 2.44254 2.45444 2.46606 Alpha virt. eigenvalues -- 2.47202 2.47844 2.48646 2.49206 2.49763 Alpha virt. eigenvalues -- 2.50801 2.52426 2.53292 2.53758 2.55359 Alpha virt. eigenvalues -- 2.55832 2.56565 2.57148 2.57822 2.58064 Alpha virt. eigenvalues -- 2.58889 2.61256 2.61683 2.62087 2.64537 Alpha virt. eigenvalues -- 2.65206 2.65994 2.66292 2.67455 2.67570 Alpha virt. eigenvalues -- 2.68237 2.69094 2.70200 2.70660 2.70786 Alpha virt. eigenvalues -- 2.72064 2.72878 2.73156 2.74946 2.75567 Alpha virt. eigenvalues -- 2.75881 2.77161 2.78239 2.78671 2.81660 Alpha virt. eigenvalues -- 2.82166 2.83771 2.84909 2.85665 2.87197 Alpha virt. eigenvalues -- 2.88582 2.91021 2.91681 2.91787 2.93529 Alpha virt. eigenvalues -- 2.94415 2.95421 2.97929 2.98481 3.01114 Alpha virt. eigenvalues -- 3.03240 3.05115 3.05792 3.10513 3.12632 Alpha virt. eigenvalues -- 3.13477 3.13815 3.14254 3.17417 3.18344 Alpha virt. eigenvalues -- 3.20534 3.24268 3.26412 3.27395 3.27994 Alpha virt. eigenvalues -- 3.34210 3.34816 3.35248 3.38937 3.45174 Alpha virt. eigenvalues -- 3.48247 3.49419 3.51467 3.54188 3.56165 Alpha virt. eigenvalues -- 3.58508 3.60692 3.61610 3.65375 3.68953 Alpha virt. eigenvalues -- 3.85994 3.92749 4.04788 4.10095 4.13271 Alpha virt. eigenvalues -- 4.14385 4.16091 4.20036 4.21476 4.23711 Alpha virt. eigenvalues -- 4.24088 4.25439 4.27432 4.30823 4.35995 Alpha virt. eigenvalues -- 4.39044 4.44573 4.46042 4.48460 4.50966 Alpha virt. eigenvalues -- 4.51329 4.52578 4.54940 4.63439 4.72347 Alpha virt. eigenvalues -- 4.78054 4.80109 4.86636 4.99674 5.20385 Alpha virt. eigenvalues -- 5.52855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294447 -0.000007 0.000000 0.010798 -0.000205 0.000000 2 F -0.000007 9.098149 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108654 0.000012 0.000007 -0.000069 4 O 0.010798 -0.000000 0.000012 8.163293 0.290384 -0.000017 5 H -0.000205 0.000000 0.000007 0.290384 0.319608 0.000281 6 N 0.000000 0.000000 -0.000069 -0.000017 0.000281 6.741201 7 N 0.000018 -0.000000 -0.000025 -0.022202 0.058093 -0.065838 8 N -0.000007 0.000000 -0.003788 -0.003442 -0.006352 -0.076407 9 N -0.084535 0.000000 -0.000000 0.000077 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000010 0.000370 -0.000459 0.463907 12 C 0.000000 -0.000000 0.005098 -0.000254 0.000950 0.513276 13 C 0.000403 0.000000 0.001975 -0.044449 -0.006838 0.004678 14 C -0.000242 -0.000013 -0.003708 0.256293 -0.026226 -0.000287 15 C -0.001382 0.003052 -0.059776 -0.051064 -0.003241 -0.000066 16 C 0.001401 -0.041108 0.001485 0.000693 0.000670 -0.000000 17 C 0.000490 0.278095 0.000098 0.001013 -0.000013 0.000000 18 C -0.000000 -0.039518 0.002179 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003769 -0.039792 -0.000020 -0.000003 0.000001 20 C -0.000185 0.000027 0.261304 0.001162 0.000080 -0.000011 21 C -0.067962 -0.000000 0.002505 -0.041159 0.006090 0.000003 22 C 0.318317 0.000001 0.000020 -0.002954 0.000025 -0.000000 23 C 0.291147 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072131 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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0.000000 41 H -0.000008 -0.000116 0.000013 -0.003694 0.517123 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485518 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017961 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000059 5 H 0.000121 6 N -0.000134 7 N 0.000246 8 N -0.040482 9 N -0.000002 10 N 0.000000 11 C 0.000106 12 C 0.000902 13 C 0.389135 14 C -0.041194 15 C 0.004933 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003594 22 C -0.000048 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000487 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017961 43 H 0.501224 Mulliken charges: 1 1 S 0.327376 2 F -0.301829 3 F -0.288159 4 O -0.569615 5 H 0.367006 6 N -0.516947 7 N -0.334769 8 N -0.262788 9 N -0.491099 10 N -0.518661 11 C 0.210250 12 C 0.272244 13 C -0.112381 14 C 0.318867 15 C -0.145331 16 C -0.142920 17 C 0.336875 18 C -0.178982 19 C -0.176124 20 C 0.350440 21 C -0.162772 22 C 0.092479 23 C -0.389275 24 C 0.254625 25 C 0.069945 26 C -0.160151 27 C -0.121187 28 C 0.043193 29 C -0.116350 30 C -0.150284 31 C 0.267834 32 H 0.181711 33 H 0.206194 34 H 0.178172 35 H 0.172148 36 H 0.214779 37 H 0.205314 38 H 0.158460 39 H 0.175625 40 H 0.174502 41 H 0.163272 42 H 0.192452 43 H 0.205863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327376 2 F -0.301829 3 F -0.288159 4 O -0.202609 6 N -0.516947 7 N -0.334769 8 N -0.262788 9 N -0.491099 10 N -0.518661 11 C 0.391962 12 C 0.478438 13 C 0.285934 14 C 0.318867 15 C -0.145331 16 C 0.035252 17 C 0.336875 18 C -0.006835 19 C -0.176124 20 C 0.350440 21 C 0.052008 22 C 0.092479 23 C -0.183961 24 C 0.254625 25 C 0.069945 26 C -0.001691 27 C 0.054438 28 C 0.043193 29 C 0.058152 30 C 0.012988 31 C 0.267834 Electronic spatial extent (au): = 100028.3687 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8656 Y= -6.0053 Z= -2.6693 Tot= 7.6244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.5246 YY= -265.2150 ZZ= -292.8305 XY= 27.8010 XZ= 37.6246 YZ= -76.6606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.6655 YY= -28.0250 ZZ= -55.6405 XY= 27.8010 XZ= 37.6246 YZ= -76.6606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -921.5189 YYY= -5042.2884 ZZZ= -6229.0661 XYY= -173.2831 XXY= -1153.7242 XXZ= -1061.1906 XZZ= -63.3529 YZZ= -2984.9863 YYZ= -2207.2854 XYZ= 327.1287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7164.8087 YYYY= -74210.6294 ZZZZ= -115760.8363 XXXY= -6546.9779 XXXZ= -3676.6598 YYYX= -6785.1672 YYYZ= -38778.1634 ZZZX= -1408.2669 ZZZY= -58793.2478 XXYY= -10412.6266 XXZZ= -12123.6118 YYZZ= -39959.4863 XXYZ= -8067.5595 YYXZ= 1169.3623 ZZXY= 300.8386 N-N= 2.863885616981D+03 E-N=-9.833645037187D+03 KE= 1.741405057494D+03 TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 02:42:21 2023. Job cpu time: 1 days 18 hours 59 minutes 2.0 seconds. Elapsed time: 0 days 10 hours 45 minutes 32.9 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1